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@article{DBLP:journals/jcisd/AgnihotriMMSSP17,
author = {Pragati Agnihotri and
Arjun K. Mishra and
Shikha Mishra and
Vijay Kumar Sirohi and
Amogh A. Sahasrabuddhe and
J. Venkatesh Pratap},
title = {Identification of Novel Inhibitors of \emph{Leishmania donovani} {\(\gamma\)}-Glutamylcysteine
Synthetase Using Structure-Based Virtual Screening, Docking, Molecular
Dynamics Simulation, and in Vitro Studies},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {815--825},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00642},
doi = {10.1021/ACS.JCIM.6B00642},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AgnihotriMMSSP17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AldeghiBKB17,
author = {Matteo Aldeghi and
Michael J. Bodkin and
Stefan Knapp and
Philip C. Biggin},
title = {Statistical Analysis on the Performance of Molecular Mechanics Poisson-Boltzmann
Surface Area versus Absolute Binding Free Energy Calculations: Bromodomains
as a Case Study},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {9},
pages = {2203--2221},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00347},
doi = {10.1021/ACS.JCIM.7B00347},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AldeghiBKB17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AldrichBGKLLMSW17,
author = {Courtney Aldrich and
Carolyn R. Bertozzi and
Gunda I. Georg and
Laura Kiessling and
Craig Lindsley and
Dennis Liotta and
Kenneth M. Merz Jr. and
Alanna Schepartz and
Shaomeng Wang},
title = {The Ecstasy and Agony of Assay Interference Compounds},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {3},
pages = {387--390},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00105},
doi = {10.1021/ACS.JCIM.7B00105},
timestamp = {Tue, 23 Aug 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AldrichBGKLLMSW17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AlogheliOSBK17,
author = {Hiba Alogheli and
Gustav Olanders and
Wesley Schaal and
Peter Brandt and
Anders Karl{\'{e}}n},
title = {Docking of Macrocycles: Comparing Rigid and Flexible Docking in Glide},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {2},
pages = {190--202},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00443},
doi = {10.1021/ACS.JCIM.6B00443},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AlogheliOSBK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AmosTTHSDP17,
author = {Ruth I. J. Amos and
Eva Tyteca and
Mohammad Talebi and
Paul R. Haddad and
Roman Szucs and
John W. Dolan and
Christopher A. Pohl},
title = {Benchmarking of Computational Methods for Creation of Retention Models
in Quantitative Structure-Retention Relationships Studies},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {11},
pages = {2754--2762},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00346},
doi = {10.1021/ACS.JCIM.7B00346},
timestamp = {Fri, 08 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AmosTTHSDP17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AntalSF17,
author = {Zoltan Antal and
Janos Szoverfi and
Szilard N. Fejer},
title = {Predicting the Initial Steps of Salt-Stable Cowpea Chlorotic Mottle
Virus Capsid Assembly with Atomistic Force Fields},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {910--917},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00078},
doi = {10.1021/ACS.JCIM.7B00078},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AntalSF17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AprahamianTPCDL17,
author = {Melanie L. Aprahamian and
Svetlana B. Tikunova and
Morgan V. Price and
Andres F. Cuesta and
Jonathan P. Davis and
Steffen Lindert},
title = {Successful Identification of Cardiac Troponin Calcium Sensitizers
Using a Combination of Virtual Screening and {ROC} Analysis of Known
Troponin {C} Binders},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {12},
pages = {3056--3069},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00536},
doi = {10.1021/ACS.JCIM.7B00536},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AprahamianTPCDL17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ArconDMLABTM17,
author = {Juan Pablo Arcon and
Lucas A. Defelipe and
Carlos P. Modenutti and
Elias D. L{\'{o}}pez and
Daniel Alvarez{-}Garcia and
Xavier Barril and
Adrian Gustavo Turjanski and
Marcelo A. Marti},
title = {Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions,
Improves Docking, and Allows Accurate Binding Free Energy Predictions},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {846--863},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00678},
doi = {10.1021/ACS.JCIM.6B00678},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ArconDMLABTM17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AshF17,
author = {Jeremy R. Ash and
Denis Fourches},
title = {Characterizing the Chemical Space of {ERK2} Kinase Inhibitors Using
Descriptors Computed from Molecular Dynamics Trajectories},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {6},
pages = {1286--1299},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00048},
doi = {10.1021/ACS.JCIM.7B00048},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AshF17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AshendenKEB17,
author = {Stephanie K. Ashenden and
Thierry Kogej and
Ola Engkvist and
Andreas Bender},
title = {Innovation in Small-Molecule-Druggable Chemical Space: Where are the
Initial Modulators of New Targets Published?},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {11},
pages = {2741--2753},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00295},
doi = {10.1021/ACS.JCIM.7B00295},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AshendenKEB17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AwalePR17,
author = {Mahendra Awale and
Daniel Probst and
Jean{-}Louis Reymond},
title = {WebMolCS: {A} Web-Based Interface for Visualizing Molecules in Three-Dimensional
Chemical Spaces},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {643--649},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00690},
doi = {10.1021/ACS.JCIM.6B00690},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AwalePR17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AyresRCB17,
author = {Cory M. Ayres and
Timothy P. Riley and
Steven A. Corcelli and
Brian M. Baker},
title = {Modeling Sequence-Dependent Peptide Fluctuations in Immunologic Recognition},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {1990--1998},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00118},
doi = {10.1021/ACS.JCIM.7B00118},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/AyresRCB17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BaiHZLZ17,
author = {Zhengya Bai and
Shasha Hou and
Shilei Zhang and
Zhongyan Li and
Peng Zhou},
title = {Targeting Self-Binding Peptides as a Novel Strategy To Regulate Protein
Activity and Function: {A} Case Study on the Proto-oncogene Tyrosine
Protein Kinase \emph{c}-Src},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {835--845},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00673},
doi = {10.1021/ACS.JCIM.6B00673},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BaiHZLZ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BanDLLRC17,
author = {Fuqiang Ban and
Kush Dalal and
Huifang Li and
Eric Leblanc and
Paul S. Rennie and
Artem Cherkasov},
title = {Best Practices of Computer-Aided Drug Discovery: Lessons Learned from
the Development of a Preclinical Candidate for Prostate Cancer with
a New Mechanism of Action},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {5},
pages = {1018--1028},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00137},
doi = {10.1021/ACS.JCIM.7B00137},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BanDLLRC17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BelmonteM17,
author = {Luca Belmonte and
Sheref S. Mansy},
title = {Patterns of Ligands Coordinated to Metallocofactors Extracted from
the Protein Data Bank},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {12},
pages = {3162--3171},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00468},
doi = {10.1021/ACS.JCIM.7B00468},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BelmonteM17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Ben-ShalomPBG17,
author = {Ido Y. Ben{-}Shalom and
Stefania Pfeiffer{-}Marek and
Karl{-}Heinz Baringhaus and
Holger Gohlke},
title = {Efficient Approximation of Ligand Rotational and Translational Entropy
Changes upon Binding for Use in {MM-PBSA} Calculations},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {2},
pages = {170--189},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00373},
doi = {10.1021/ACS.JCIM.6B00373},
timestamp = {Fri, 09 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Ben-ShalomPBG17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BjerrumJT17,
author = {Esben Jannik Bjerrum and
Jan H. Jensen and
Jakob L. Tolborg},
title = {pICalculax: Improved Prediction of Isoelectric Point for Modified
Peptides},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {1723--1727},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00030},
doi = {10.1021/ACS.JCIM.7B00030},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BjerrumJT17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BonomoJO17,
author = {Silvia Bonomo and
Flemming Steen J{\o}rgensen and
Lars Olsen},
title = {Mechanism of Cytochrome {P450} 17A1-Catalyzed Hydroxylase and Lyase
Reactions},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {5},
pages = {1123--1133},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00759},
doi = {10.1021/ACS.JCIM.6B00759},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BonomoJO17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Borosky17,
author = {Gabriela L. Borosky},
title = {Quantum-Mechanical Study on the Catalytic Mechanism of Alkaline Phosphatases},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {3},
pages = {540--549},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00755},
doi = {10.1021/ACS.JCIM.6B00755},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Borosky17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BoscKBVCS17,
author = {Nicolas Bosc and
M{\'{e}}laine A. Kuenemann and
J{\'{e}}r{\^{o}}me B{\'{e}}cot and
Marek Vavrusa and
Adrien H. Cerdan and
Olivier Sperandio},
title = {Privileged Substructures to Modulate Protein-Protein Interactions},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {10},
pages = {2448--2462},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00435},
doi = {10.1021/ACS.JCIM.7B00435},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BoscKBVCS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BoscWMB17,
author = {Nicolas Bosc and
Berthold Wroblowski and
Christophe Meyer and
Pascal Bonnet},
title = {Prediction of Protein Kinase-Ligand Interactions through 2.5D Kinochemometrics},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {1},
pages = {93--101},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00520},
doi = {10.1021/ACS.JCIM.6B00520},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BoscWMB17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BragaAMSKTA17,
author = {Rodolpho C. Braga and
Vinicius M. Alves and
Eugene N. Muratov and
Judy Strickland and
Nicole C. Kleinstreuer and
Alexander Tropsha and
Carolina Horta Andrade},
title = {Pred-Skin: {A} Fast and Reliable Web Application to Assess Skin Sensitization
Effect of Chemicals},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {5},
pages = {1013--1017},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00194},
doi = {10.1021/ACS.JCIM.7B00194},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BragaAMSKTA17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ButlerMHJ17,
author = {Kyle V. Butler and
Ian A. Macdonald and
Nathaniel A. Hathaway and
Jian Jin},
title = {Report and Application of a Tool Compound Data Set},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {11},
pages = {2699--2706},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00343},
doi = {10.1021/ACS.JCIM.7B00343},
timestamp = {Fri, 08 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ButlerMHJ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CaiWYXWWZC17,
author = {Haiyan Cai and
Ting Wang and
Zhuo Yang and
Zhijian Xu and
Guimin Wang and
He{-}Yao Wang and
Weiliang Zhu and
Kaixian Chen},
title = {Combined Virtual Screening and Substructure Search for Discovery of
Novel {FABP4} Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {9},
pages = {2329--2335},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00364},
doi = {10.1021/ACS.JCIM.7B00364},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CaiWYXWWZC17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CallegariLPRMRC17,
author = {Donatella Callegari and
Alessio Lodola and
Daniele Pala and
Silvia Rivara and
Marco Mor and
Andrea Rizzi and
Anna Maria Capelli},
title = {Metadynamics Simulations Distinguish Short- and Long-Residence-Time
Inhibitors of Cyclin-Dependent Kinase 8},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {2},
pages = {159--169},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00679},
doi = {10.1021/ACS.JCIM.6B00679},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CallegariLPRMRC17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CallegariLPRMRC17a,
author = {Donatella Callegari and
Alessio Lodola and
Daniele Pala and
Silvia Rivara and
Marco Mor and
Andrea Rizzi and
Anna Maria Capelli},
title = {Correction to Metadynamics Simulations Distinguish Short- and Long-Residence-Time
Inhibitors of Cyclin-Dependent Kinase 8},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {2},
pages = {386},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00045},
doi = {10.1021/ACS.JCIM.7B00045},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CallegariLPRMRC17a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CaoDS17,
author = {Fenglei Cao and
Joshua D. Deetz and
Huai Sun},
title = {Free Energy-Based Coarse-Grained Force Field for Binary Mixtures of
Hydrocarbons, Nitrogen, Oxygen, and Carbon Dioxide},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {1},
pages = {50--59},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00685},
doi = {10.1021/ACS.JCIM.6B00685},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CaoDS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CapelliMTC17,
author = {Riccardo Capelli and
Filippo Marchetti and
Guido Tiana and
Giorgio Colombo},
title = {{SAGE:} {A} Fast Computational Tool for Linear Epitope Grafting onto
a Foreign Protein Scaffold},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {1},
pages = {6--10},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00584},
doi = {10.1021/ACS.JCIM.6B00584},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CapelliMTC17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CapuzziKLTMPT17,
author = {Stephen J. Capuzzi and
Ian Sang{-}June Kim and
Wai In Lam and
Thomas E. Thornton and
Eugene N. Muratov and
Diane Pozefsky and
Alexander Tropsha},
title = {Chembench: {A} Publicly Accessible, Integrated Cheminformatics Portal},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {2},
pages = {105--108},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00462},
doi = {10.1021/ACS.JCIM.6B00462},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CapuzziKLTMPT17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CapuzziMT17,
author = {Stephen J. Capuzzi and
Eugene N. Muratov and
Alexander Tropsha},
title = {Phantom {PAINS:} Problems with the Utility of Alerts for Pan-Assay
INterference CompoundS},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {3},
pages = {417--427},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00465},
doi = {10.1021/ACS.JCIM.6B00465},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CapuzziMT17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChaskarZR17,
author = {Prasad Chaskar and
Vincent Zoete and
Ute F. R{\"{o}}hrig},
title = {On-the-Fly {QM/MM} Docking with Attracting Cavities},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {1},
pages = {73--84},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00406},
doi = {10.1021/ACS.JCIM.6B00406},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChaskarZR17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenFWMHYCX17,
author = {Si Chen and
Zhiwei Feng and
Yun Wang and
Shifan Ma and
Ziheng Hu and
Peng Yang and
Yifeng Chai and
Xiang{-}Qun Xie},
title = {Discovery of Novel Ligands for TNF-{\(\alpha\)} and {TNF} Receptor-1
through Structure-Based Virtual Screening and Biological Assay},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {5},
pages = {1101--1111},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00672},
doi = {10.1021/ACS.JCIM.6B00672},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChenFWMHYCX17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenKK17,
author = {Ya Chen and
Christina de Bruyn Kops and
Johannes Kirchmair},
title = {Data Resources for the Computer-Guided Discovery of Bioactive Natural
Products},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {9},
pages = {2099--2111},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00341},
doi = {10.1021/ACS.JCIM.7B00341},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChenKK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChomenidisDTAVDSS17,
author = {Charalampos Chomenidis and
Georgios Drakakis and
Georgia Tsiliki and
Evangelia Anagnostopoulou and
Angelos Valsamis and
Philip Doganis and
Pantelis Sopasakis and
Haralambos Sarimveis},
title = {Jaqpot Quattro: {A} Novel Computational Web Platform for Modeling
and Analysis in Nanoinformatics},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {9},
pages = {2161--2172},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00223},
doi = {10.1021/ACS.JCIM.7B00223},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChomenidisDTAVDSS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CiancettaOPJ17,
author = {Antonella Ciancetta and
Robert D. O'Connor and
Silvia Paoletta and
Kenneth A. Jacobson},
title = {Demystifying P2Y\({}_{\mbox{1}}\) Receptor Ligand Recognition through
Docking and Molecular Dynamics Analyses},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {12},
pages = {3104--3123},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00528},
doi = {10.1021/ACS.JCIM.7B00528},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CiancettaOPJ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CoduttiGC17,
author = {Luca Codutti and
Manuela Grimaldi and
Teresa Carlomagno},
title = {Structure-Based Design of Scaffolds Targeting {PDE10A} by {INPHARMA-NMR}},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {6},
pages = {1488--1498},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00246},
doi = {10.1021/ACS.JCIM.7B00246},
timestamp = {Fri, 08 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CoduttiGC17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ColeyBGJJ17,
author = {Connor W. Coley and
Regina Barzilay and
William H. Green Jr. and
Tommi S. Jaakkola and
Klavs F. Jensen},
title = {Convolutional Embedding of Attributed Molecular Graphs for Physical
Property Prediction},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {1757--1772},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00601},
doi = {10.1021/ACS.JCIM.6B00601},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ColeyBGJJ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CoskunerU17,
author = {Orkid Coskuner and
Vladimir N. Uversky},
title = {Tyrosine Regulates {\(\beta\)}-Sheet Structure Formation in Amyloid-{\(\beta\)}\({}_{\mbox{42}}\):
{A} New Clustering Algorithm for Disordered Proteins},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {6},
pages = {1342--1358},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00761},
doi = {10.1021/ACS.JCIM.6B00761},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CoskunerU17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Cossio-PerezPP17,
author = {Rodrigo Cossio{-}P{\'{e}}rez and
Juliana Palma and
Gustavo Pierdominici{-}Sottile},
title = {Consistent Principal Component Modes from Molecular Dynamics Simulations
of Proteins},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {826--834},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00646},
doi = {10.1021/ACS.JCIM.6B00646},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Cossio-PerezPP17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CourniaAS17,
author = {Zoe Cournia and
Bryce K. Allen and
Woody Sherman},
title = {Relative Binding Free Energy Calculations in Drug Discovery: Recent
Advances and Practical Considerations},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {12},
pages = {2911--2937},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00564},
doi = {10.1021/ACS.JCIM.7B00564},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CourniaAS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DannePMRLRV17,
author = {Reinis Danne and
Chetan S. Poojari and
Hector Martinez{-}Seara and
Sami Rissanen and
Fabio Lolicato and
Tomasz R{\'{o}}g and
Ilpo Vattulainen},
title = {\emph{doGlycans}-Tools for Preparing Carbohydrate Structures for Atomistic
Simulations of Glycoproteins, Glycolipids, and Carbohydrate Polymers
for {GROMACS}},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {10},
pages = {2401--2406},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00237},
doi = {10.1021/ACS.JCIM.7B00237},
timestamp = {Fri, 08 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DannePMRLRV17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DasP17,
author = {Shubhadip Das and
Sandip Paul},
title = {Hydrotropic Action of Cationic Hydrotrope p-Toluidinium Chloride on
the Solubility of Sparingly Soluble Gliclazide Drug Molecule: {A}
Computational Study},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {6},
pages = {1461--1473},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00182},
doi = {10.1021/ACS.JCIM.7B00182},
timestamp = {Fri, 08 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DasP17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DebroiseSC17,
author = {Th{\'{e}}au Debroise and
Eugene I. Shakhnovich and
Nicolas Ch{\'{e}}ron},
title = {A Hybrid Knowledge-Based and Empirical Scoring Function for Protein-Ligand
Interaction: SMoG2016},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {3},
pages = {584--593},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00610},
doi = {10.1021/ACS.JCIM.6B00610},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DebroiseSC17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DelortRCRMF17,
author = {Bartholom{\'{e}} Delort and
Pedro Renault and
Landry Charlier and
Florent Raussin and
Jean Martinez and
Nicolas Floquet},
title = {Coarse-Grained Prediction of Peptide Binding to G-Protein Coupled
Receptors},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {3},
pages = {562--571},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00503},
doi = {10.1021/ACS.JCIM.6B00503},
timestamp = {Thu, 02 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DelortRCRMF17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DengTDH17,
author = {Zhe Deng and
Weizhong Tu and
Zixin Deng and
Qian{-}Nan Hu},
title = {PhID: An Open-Access Integrated Pharmacology Interactions Database
for Drugs, Targets, Diseases, Genes, Side-Effects, and Pathways},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {10},
pages = {2395--2400},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00175},
doi = {10.1021/ACS.JCIM.7B00175},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DengTDH17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DequekerLC17,
author = {Chlo{\'{e}} Dequeker and
Elodie Laine and
Alessandra Carbone},
title = {INTerface Builder: {A} Fast Protein-Protein Interface Reconstruction
Tool},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {11},
pages = {2613--2617},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00360},
doi = {10.1021/ACS.JCIM.7B00360},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DequekerLC17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DijkLWCVG17,
author = {Marc van Dijk and
Antonius ter Laak and
J{\"{o}}rg D. Wichard and
Luigi Capoferri and
Nico P. E. Vermeulen and
Daan P. Geerke},
title = {Comprehensive and Automated Linear Interaction Energy Based Binding-Affinity
Prediction for Multifarious Cytochrome {P450} Aromatase Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {9},
pages = {2294--2308},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00222},
doi = {10.1021/ACS.JCIM.7B00222},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DijkLWCVG17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DingTG17,
author = {Yijie Ding and
Jijun Tang and
Fei Guo},
title = {Identification of Protein-Ligand Binding Sites by Sequence Information
and Ensemble Classifier},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {12},
pages = {3149--3161},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00307},
doi = {10.1021/ACS.JCIM.7B00307},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DingTG17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DolatkhahJSHS17,
author = {Zahra Dolatkhah and
Shahrzad Javanshir and
Ahmad Shahir Sadr and
Jaber Hosseini and
Soroush Sardari},
title = {Synthesis, Molecular Docking, Molecular Dynamics Studies, and Biological
Evaluation of 4\emph{H}-Chromone-1,2,3,4-tetrahydropyrimidine-5-carboxylate
Derivatives as Potential Antileukemic Agents},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {6},
pages = {1246--1257},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00138},
doi = {10.1021/ACS.JCIM.6B00138},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DolatkhahJSHS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DongXD17,
author = {Ying Dong and
Bingren Xiang and
Ding Du},
title = {PV\({}_{\mbox{LOO}}\)-Based Training Set Selection Improves the External
Predictability of {QSAR/QSPR} Models},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {5},
pages = {1055--1067},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00029},
doi = {10.1021/ACS.JCIM.7B00029},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DongXD17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DrwalJPDK17,
author = {Malgorzata N. Drwal and
C{\'{e}}lien Jacquemard and
Carlos Perez and
J{\'{e}}r{\'{e}}my Desaphy and
Esther Kellenberger},
title = {Do Fragments and Crystallization Additives Bind Similarly to Drug-like
Ligands?},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {5},
pages = {1197--1209},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00769},
doi = {10.1021/ACS.JCIM.6B00769},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DrwalJPDK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DuLCZLTL17,
author = {Hanwen Du and
Junhao Li and
Yingchun Cai and
Hongxiao Zhang and
Guixia Liu and
Yun Tang and
Weihua Li},
title = {Computational Investigation of Ligand Binding to the Peripheral Site
in {CYP3A4:} Conformational Dynamics and Inhibitor Discovery},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {3},
pages = {616--626},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00012},
doi = {10.1021/ACS.JCIM.7B00012},
timestamp = {Tue, 27 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DuLCZLTL17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DuSHYYZ17,
author = {Xiuquan Du and
Shiwei Sun and
Changlin Hu and
Yu Yao and
Yuan{-}Ting Yan and
Yanping Zhang},
title = {DeepPPI: Boosting Prediction of Protein-Protein Interactions with
Deep Neural Networks},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {6},
pages = {1499--1510},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00028},
doi = {10.1021/ACS.JCIM.7B00028},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DuSHYYZ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DudolaKG17,
author = {D{\'{a}}niel Dudola and
Bertalan Kov{\'{a}}cs and
Zolt{\'{a}}n G{\'{a}}sp{\'{a}}ri},
title = {CoNSEnsX\({}^{\mbox{+}}\) Webserver for the Analysis of Protein Structural
Ensembles Reflecting Experimentally Determined Internal Dynamics},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {1728--1734},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00066},
doi = {10.1021/ACS.JCIM.7B00066},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DudolaKG17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DutagaciF17,
author = {Bercem Dutagaci and
Michael Feig},
title = {Determination of Hydrophobic Lengths of Membrane Proteins with the
{HDGB} Implicit Membrane Model},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {12},
pages = {3032--3042},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00510},
doi = {10.1021/ACS.JCIM.7B00510},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DutagaciF17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/EhmkiK17,
author = {Emanuel S. R. Ehmki and
Christian Kramer},
title = {Matched Molecular Series: Measuring {SAR} Similarity},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {5},
pages = {1187--1196},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00709},
doi = {10.1021/ACS.JCIM.6B00709},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/EhmkiK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/EricksenWZMNHW17,
author = {Spencer S. Ericksen and
Haozhen Wu and
Huikun Zhang and
Lauren A. Michael and
Michael A. Newton and
F. Michael Hoffmann and
Scott A. Wildman},
title = {Machine Learning Consensus Scoring Improves Performance Across Targets
in Structure-Based Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {7},
pages = {1579--1590},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00153},
doi = {10.1021/ACS.JCIM.7B00153},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/EricksenWZMNHW17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/EscalanteAWA17,
author = {Diego E. Escalante and
Kelly G. Aukema and
Lawrence P. Wackett and
Alptekin Aksan},
title = {Simulation of the Bottleneck Controlling Access into a Rieske Active
Site: Predicting Substrates of Naphthalene 1, 2-Dioxygenase},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {3},
pages = {550--561},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00469},
doi = {10.1021/ACS.JCIM.6B00469},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/EscalanteAWA17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FangWCWTC17,
author = {Jiansong Fang and
Zengrui Wu and
Chuipu Cai and
Qi Wang and
Yun Tang and
Feixiong Cheng},
title = {Quantitative and Systems Pharmacology. 1. \emph{In Silico} Prediction
of Drug-Target Interactions of Natural Products Enables New Targeted
Cancer Therapy},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {11},
pages = {2657--2671},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00216},
doi = {10.1021/ACS.JCIM.7B00216},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FangWCWTC17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FlachsenbergAR17,
author = {Florian Flachsenberg and
Niek Andresen and
Matthias Rarey},
title = {RingDecomposerLib: An Open-Source Implementation of Unique Ring Families
and Other Cycle Bases},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {2},
pages = {122--126},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00736},
doi = {10.1021/ACS.JCIM.6B00736},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FlachsenbergAR17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FoghaMGVRBS17,
author = {Jade Fogha and
Bogdan Marekha and
Marcella De Giorgi and
Anne Sophie Voisin{-}Chiret and
Sylvain Rault and
Ronan Bureau and
Jana Sopkova{-}de Oliveira Santos},
title = {Toward Understanding Mcl-1 Promiscuous and Specific Binding Mode},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {11},
pages = {2885--2895},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00396},
doi = {10.1021/ACS.JCIM.7B00396},
timestamp = {Tue, 07 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FoghaMGVRBS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FordB17,
author = {Melissa Coates Ford and
Kerim Babaoglu},
title = {Examining the Feasibility of Using Free Energy Perturbation {(FEP+)}
in Predicting Protein Stability},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {6},
pages = {1276--1285},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00002},
doi = {10.1021/ACS.JCIM.7B00002},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FordB17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ForouzeshIO17,
author = {Negin Forouzesh and
Saeed Izadi and
Alexey V. Onufriev},
title = {Grid-Based Surface Generalized Born Model for Calculation of Electrostatic
Binding Free Energies},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {10},
pages = {2505--2513},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00192},
doi = {10.1021/ACS.JCIM.7B00192},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ForouzeshIO17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FrancoiaRMV17,
author = {Jean{-}Patrick Francoia and
Jean{-}Christophe Rossi and
Gerald Monard and
Laurent Vial},
title = {Digitizing Poly-l-lysine Dendrigrafts: From Experimental Data to Molecular
Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {9},
pages = {2173--2180},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00258},
doi = {10.1021/ACS.JCIM.7B00258},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FrancoiaRMV17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FriedrichKFSRK17,
author = {Nils{-}Ole Friedrich and
Christina de Bruyn Kops and
Florian Flachsenberg and
Kai Sommer and
Matthias Rarey and
Johannes Kirchmair},
title = {Benchmarking Commercial Conformer Ensemble Generators},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {11},
pages = {2719--2728},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00505},
doi = {10.1021/ACS.JCIM.7B00505},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FriedrichKFSRK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FriedrichMKSFRK17,
author = {Nils{-}Ole Friedrich and
Agnes Meyder and
Christina de Bruyn Kops and
Kai Sommer and
Florian Flachsenberg and
Matthias Rarey and
Johannes Kirchmair},
title = {High-Quality Dataset of Protein-Bound Ligand Conformations and Its
Application to Benchmarking Conformer Ensemble Generators},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {3},
pages = {529--539},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00613},
doi = {10.1021/ACS.JCIM.6B00613},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FriedrichMKSFRK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FuMLYLZZZSWB17,
author = {Xianjun Fu and
Lewis H. Mervin and
Xuebo Li and
Huayun Yu and
Jiaoyang Li and
Siti Zuraidah Mohamad Zobir and
Azedine Zoufir and
Yang Zhou and
Yongmei Song and
Zhenguo Wang and
Andreas Bender},
title = {Toward Understanding the Cold, Hot, and Neutral Nature of Chinese
Medicines Using in Silico Mode-of-Action Analysis},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {3},
pages = {468--483},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00725},
doi = {10.1021/ACS.JCIM.6B00725},
timestamp = {Tue, 31 Aug 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FuMLYLZZZSWB17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GajulaGSR17,
author = {Kishore Gajula and
Rakesh Gupta and
D. B. Sridhar and
Beena Rai},
title = {In-Silico Skin Model: {A} Multiscale Simulation Study of Drug Transport},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {2027--2034},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00224},
doi = {10.1021/ACS.JCIM.7B00224},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GajulaGSR17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GantnerPMVRT17,
author = {Melisa E. Gantner and
Roxana N. Peroni and
Juan F. Morales and
Mar{\'{\i}}a L. Villalba and
Mar{\'{\i}}a E. Ruiz and
Alan Talevi},
title = {Development and Validation of a Computational Model Ensemble for the
Early Detection of {BCRP/ABCG2} Substrates during the Drug Design
Stage},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {1868--1880},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00016},
doi = {10.1021/ACS.JCIM.7B00016},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GantnerPMVRT17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GaoZZM17,
author = {Ya Gao and
Chaomin Zhang and
John Z. H. Zhang and
Ye Mei},
title = {Evaluation of the Coupled Two-Dimensional Main Chain Torsional Potential
in Modeling Intrinsically Disordered Proteins},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {2},
pages = {267--274},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00589},
doi = {10.1021/ACS.JCIM.6B00589},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GaoZZM17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GapsysG17,
author = {Vytautas Gapsys and
Bert L. de Groot},
title = {pmx Webserver: {A} User Friendly Interface for Alchemistry},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {2},
pages = {109--114},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00498},
doi = {10.1021/ACS.JCIM.6B00498},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GapsysG17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GeKAV17,
author = {Yunhui Ge and
Brandon L. Kier and
Niels H. Andersen and
Vincent A. Voelz},
title = {Computational and Experimental Evaluation of Designed {\(\beta\)}-Cap
Hairpins Using Molecular Simulations and Kinetic Network Models},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {7},
pages = {1609--1620},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00132},
doi = {10.1021/ACS.JCIM.7B00132},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GeKAV17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GedeckSR17,
author = {Peter Gedeck and
Suzanne Skolnik and
Stephane Rodde},
title = {Developing Collaborative {QSAR} Models Without Sharing Structures},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {1847--1858},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00315},
doi = {10.1021/ACS.JCIM.7B00315},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GedeckSR17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GomezGutierrezRP17,
author = {Patricia G{\'{o}}mez{-}Guti{\'{e}}rrez and
Jaime Rubio{-}Martinez and
Juan Jes{\'{u}}s P{\'{e}}rez},
title = {Identification of Potential Small Molecule Binding Pockets in p38{\(\alpha\)}
{MAP} Kinase},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {10},
pages = {2566--2574},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00439},
doi = {10.1021/ACS.JCIM.7B00439},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GomezGutierrezRP17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GongS17,
author = {Zheng Gong and
Huai Sun},
title = {A Coarse-Grained Force Field Parameterized for MgCl\({}_{\mbox{2}}\)
and CaCl\({}_{\mbox{2}}\) Aqueous Solutions},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {7},
pages = {1599--1608},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00206},
doi = {10.1021/ACS.JCIM.7B00206},
timestamp = {Fri, 08 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GongS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Gonzalez-Durruthy17,
author = {Michael Gonz{\'{a}}lez{-}Durruthy and
Luciane C. Alberici and
Carlos Curti and
Zeki Naal and
David T. Atique{-}Sawazaki and
Jos{\'{e}} Manuel V{\'{a}}zquez{-}Naya and
Humberto Gonz{\'{a}}lez D{\'{\i}}az and
Cristian R. Munteanu},
title = {Experimental-Computational Study of Carbon Nanotube Effects on Mitochondrial
Respiration: In Silico Nano-QSPR Machine Learning Models Based on
New Raman Spectra Transform with Markov-Shannon Entropy Invariants},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {5},
pages = {1029--1044},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00458},
doi = {10.1021/ACS.JCIM.6B00458},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Gonzalez-Durruthy17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Gonzalez-Medina17,
author = {Mariana Gonz{\'{a}}lez{-}Medina and
Oscar M{\'{e}}ndez{-}Lucio and
Jos{\'{e}} L. Medina{-}Franco},
title = {Activity Landscape Plotter: {A} Web-Based Application for the Analysis
of Structure-Activity Relationships},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {3},
pages = {397--402},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00776},
doi = {10.1021/ACS.JCIM.6B00776},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Gonzalez-Medina17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GonzalezMedinaM17,
author = {Mariana Gonz{\'{a}}lez{-}Medina and
Jos{\'{e}} L. Medina{-}Franco},
title = {Platform for Unified Molecular Analysis: {PUMA}},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {1735--1740},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00253},
doi = {10.1021/ACS.JCIM.7B00253},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GonzalezMedinaM17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GoretAP17,
author = {G. Goret and
B. Aoun and
Eric Pellegrini},
title = {{MDANSE:} An Interactive Analysis Environment for Molecular Dynamics
Simulations},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {1},
pages = {1--5},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00571},
doi = {10.1021/ACS.JCIM.6B00571},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GoretAP17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GoussardDGPDNA17,
author = {Valentin Goussard and
Fran{\c{c}}ois Duprat and
Vincent Gerbaud and
Jean{-}Luc Ploix and
G{\'{e}}rard Dreyfus and
V{\'{e}}ronique Nardello{-}Rataj and
Jean{-}Marie Aubry},
title = {Predicting the Surface Tension of Liquids: Comparison of Four Modeling
Approaches and Application to Cosmetic Oils},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {12},
pages = {2986--2995},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00512},
doi = {10.1021/ACS.JCIM.7B00512},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GoussardDGPDNA17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GrahamEK17,
author = {James A. Graham and
Jonathan W. Essex and
Syma Khalid},
title = {PyCGTOOL: Automated Generation of Coarse-Grained Molecular Dynamics
Models from Atomistic Trajectories},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {650--656},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00096},
doi = {10.1021/ACS.JCIM.7B00096},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GrahamEK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GrossHSJ17,
author = {Christine Gro{\ss} and
Kay Hamacher and
Katja Schmitz and
Sven Jager},
title = {Cleavage Product Accumulation Decreases the Activity of Cutinase during
{PET} Hydrolysis},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {2},
pages = {243--255},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00556},
doi = {10.1021/ACS.JCIM.6B00556},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GrossHSJ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GussregenMHLHK17,
author = {Stefan G{\"{u}}ssregen and
Hans Matter and
Gerhard Hessler and
Evanthia Lionta and
Jochen Heil and
Stefan M. Kast},
title = {Thermodynamic Characterization of Hydration Sites from Integral Equation-Derived
Free Energy Densities: Application to Protein Binding Sites and Ligand
Series},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {7},
pages = {1652--1666},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00765},
doi = {10.1021/ACS.JCIM.6B00765},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GussregenMHLHK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HaenseleMMRWBDS17,
author = {Elke Haensele and
Nawel Mele and
Marija Miljak and
Christopher M. Read and
David C. Whitley and
Lee Banting and
Carla Del{\'{e}}p{\'{e}}e and
Jana Sopkova{-}de Oliveira Santos and
Alban Lepailleur and
Ronan Bureau and
Jonathan W. Essex and
Timothy Clark},
title = {Conformation and Dynamics of Human Urotensin {II} and Urotensin Related
Peptide in Aqueous Solution},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {2},
pages = {298--310},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00706},
doi = {10.1021/ACS.JCIM.6B00706},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HaenseleMMRWBDS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HanZHWRWZPGRFW17,
author = {Xinya Han and
Xiuyun Zhu and
Zongqin Hong and
Lin Wei and
Yanliang Ren and
Fen Wan and
Shuaihua Zhu and
Hao Peng and
Li Guo and
Li Rao and
Lingling Feng and
Jian Wan},
title = {Structure-Based Rational Design of Novel Inhibitors Against Fructose-1,6-Bisphosphate
Aldolase from \emph{Candida albicans}},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {6},
pages = {1426--1438},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00763},
doi = {10.1021/ACS.JCIM.6B00763},
timestamp = {Wed, 04 Oct 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HanZHWRWZPGRFW17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HankeG17,
author = {Christian A. Hanke and
Holger Gohlke},
title = {Tertiary Interactions in the Unbound Guanine-Sensing Riboswitch Focus
Functional Conformational Variability on the Binding Site},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {11},
pages = {2822--2832},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00567},
doi = {10.1021/ACS.JCIM.7B00567},
timestamp = {Fri, 08 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HankeG17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HaradaS17,
author = {Ryuhei Harada and
Yasuteru Shigeta},
title = {Self-Avoiding Conformational Sampling Based on Histories of Past Conformational
Searches},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {12},
pages = {3070--3078},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00573},
doi = {10.1021/ACS.JCIM.7B00573},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HaradaS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HarikrishnaP17,
author = {S. Harikrishna and
P. I. Pradeepkumar},
title = {Probing the Binding Interactions between Chemically Modified siRNAs
and Human Argonaute 2 Using Microsecond Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {883--896},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00773},
doi = {10.1021/ACS.JCIM.6B00773},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HarikrishnaP17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HarnSKLCT17,
author = {Yeu{-}Chern Harn and
Bo{-}Han Su and
Yuan{-}Ling Ku and
Olivia A. Lin and
Cheng{-}Fu Chou and
Yufeng J. Tseng},
title = {NP-StructurePredictor: Prediction of Unknown Natural Products in Plant
Mixtures},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {12},
pages = {3138--3148},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00565},
doi = {10.1021/ACS.JCIM.7B00565},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HarnSKLCT17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HasegawaSKH17,
author = {Takeshi Hasegawa and
Masatake Sugita and
Takeshi Kikuchi and
Fumio Hirata},
title = {A Systematic Analysis of the Binding Affinity between the Pim-1 Kinase
and Its Inhibitors Based on the {MM/3D-RISM/KH} Method},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {11},
pages = {2789--2798},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00158},
doi = {10.1021/ACS.JCIM.7B00158},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HasegawaSKH17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HauserHGSC17,
author = {Kevin Hauser and
Yiqing He and
Miguel Garcia{-}Diaz and
Carlos Simmerling and
Evangelos A. Coutsias},
title = {Characterization of Biomolecular Helices and Their Complementarity
Using Geometric Analysis},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {864--874},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00721},
doi = {10.1021/ACS.JCIM.6B00721},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HauserHGSC17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Hawkins17,
author = {Paul C. D. Hawkins},
title = {Conformation Generation: The State of the Art},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {1747--1756},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00221},
doi = {10.1021/ACS.JCIM.7B00221},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Hawkins17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HedinHM17,
author = {Florent H{\'{e}}din and
Krystel El Hage and
Markus Meuwly},
title = {Correction to {A} Toolkit to Fit Nonbonded Parameters from and for
Condensed Phase Simulations},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {1},
pages = {102--103},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00777},
doi = {10.1021/ACS.JCIM.6B00777},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HedinHM17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HeoLJSL17,
author = {Seungryong Heo and
Juyong Lee and
Keehyoung Joo and
Hang{-}Cheol Shin and
Jooyoung Lee},
title = {Protein Loop Structure Prediction Using Conformational Space Annealing},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {5},
pages = {1068--1078},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00742},
doi = {10.1021/ACS.JCIM.6B00742},
timestamp = {Tue, 07 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HeoLJSL17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HollingsworthNCAP17,
author = {Scott A. Hollingsworth and
Brian D. Nguyen and
Georges Chreifi and
Anton P. Arce and
Thomas L. Poulos},
title = {Insights into the Dynamics and Dissociation Mechanism of a Protein
Redox Complex Using Molecular Dynamics},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {9},
pages = {2344--2350},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00421},
doi = {10.1021/ACS.JCIM.7B00421},
timestamp = {Fri, 08 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HollingsworthNCAP17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HouGW17,
author = {Shuang Hou and
Ruo{-}Xu Gu and
Dong{-}Qing Wei},
title = {Inhibition of {\(\beta\)}-Amyloid Channels with a Drug Candidate wgx-50
Revealed by Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {11},
pages = {2811--2821},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00452},
doi = {10.1021/ACS.JCIM.7B00452},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HouGW17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuMW17,
author = {Guodong Hu and
Aijing Ma and
Jihua Wang},
title = {Ligand Selectivity Mechanism and Conformational Changes in Guanine
Riboswitch by Molecular Dynamics Simulations and Free Energy Calculations},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {918--928},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00139},
doi = {10.1021/ACS.JCIM.7B00139},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HuMW17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuangSWZWJSHXHL17,
author = {Shenzhen Huang and
Chunli Song and
Xiang Wang and
Guo Zhang and
Yanlin Wang and
Xiaojuan Jiang and
Qizheng Sun and
Luyi Huang and
Rong Xiang and
Yiguo Hu and
Linli Li and
Sheng{-}Yong Yang},
title = {Discovery of New {SIRT2} Inhibitors by Utilizing a Consensus Docking/Scoring
Strategy and Structure-Activity Relationship Analysis},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {669--679},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00714},
doi = {10.1021/ACS.JCIM.6B00714},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HuangSWZWJSHXHL17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuangSYL17,
author = {Jinfeng Huang and
Bin Sun and
Yuan Yao and
Junjun Liu},
title = {Fast and Reliable Thermodynamic Approach for Determining the Protonation
State of the Asp Dyad},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {9},
pages = {2273--2280},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00207},
doi = {10.1021/ACS.JCIM.7B00207},
timestamp = {Tue, 19 Dec 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HuangSYL17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/IakovouHL17,
author = {Georgios Iakovou and
Steven Hayward and
Stephen D. Laycock},
title = {Virtual Environment for Studying the Docking Interactions of Rigid
Biomolecules with Haptics},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {5},
pages = {1142--1152},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00051},
doi = {10.1021/ACS.JCIM.7B00051},
timestamp = {Mon, 03 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/IakovouHL17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/InhesterBHSR17,
author = {Therese Inhester and
Stefan Bietz and
Matthias Hilbig and
Robert Schmidt and
Matthias Rarey},
title = {Index-Based Searching of Interaction Patterns in Large Collections
of Protein-Ligand Interfaces},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {2},
pages = {148--158},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00561},
doi = {10.1021/ACS.JCIM.6B00561},
timestamp = {Wed, 10 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/InhesterBHSR17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/InhesterNSSBR17,
author = {Therese Inhester and
Eva Nittinger and
Kai Sommer and
Pascal Schmidt and
Stefan Bietz and
Matthias Rarey},
title = {\emph{NAOMI}nova: Interactive Geometric Analysis of Noncovalent Interactions
in Macromolecular Structures},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {9},
pages = {2132--2142},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00291},
doi = {10.1021/ACS.JCIM.7B00291},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/InhesterNSSBR17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/IzairiK17,
author = {Redona Izairi and
Hiqmet Kamberaj},
title = {Comparison Study of Polar and Nonpolar Contributions to Solvation
Free Energy},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {10},
pages = {2539--2553},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00368},
doi = {10.1021/ACS.JCIM.7B00368},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/IzairiK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JafariMACKD17,
author = {Majid Jafari and
Faramarz Mehrnejad and
Raheleh Aghdami and
Nader Chaparzadeh and
Zahra Razaghi Moghadam Kashani and
Farahnoosh Doustdar},
title = {Identification of the Crucial Residues in the Early Insertion of Pardaxin
into Different Phospholipid Bilayers},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {929--941},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00693},
doi = {10.1021/ACS.JCIM.6B00693},
timestamp = {Tue, 07 May 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JafariMACKD17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JaqueFC17,
author = {Ariela Vergara Jaque and
Peying Fong and
Jeffrey Comer},
title = {Iodide Binding in Sodium-Coupled Cotransporters},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {12},
pages = {3043--3055},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00521},
doi = {10.1021/ACS.JCIM.7B00521},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JaqueFC17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JephthahHCPES17,
author = {Stephanie Jephthah and
Jo{\~{a}}o Henriques and
Carolina Cragnell and
Sumant Puri and
Mira Edgerton and
Marie Skep{\"{o}}},
title = {Structural Characterization of Histatin 5-Spermidine Conjugates: {A}
Combined Experimental and Theoretical Study},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {6},
pages = {1330--1341},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00150},
doi = {10.1021/ACS.JCIM.7B00150},
timestamp = {Fri, 08 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JephthahHCPES17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JiangJ17,
author = {Chen Jiang and
Xi Jin},
title = {Quick Way to Port Existing {C/C++} Chemoinformatics Toolkits to the
Web Using Emscripten},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {10},
pages = {2407--2412},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00434},
doi = {10.1021/ACS.JCIM.7B00434},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JiangJ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JiangLCW17,
author = {Xukai Jiang and
Wen Li and
Guanjun Chen and
Lushan Wang},
title = {Dynamic Perturbation of the Active Site Determines Reversible Thermal
Inactivation in Glycoside Hydrolase Family 12},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {2},
pages = {288--297},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00692},
doi = {10.1021/ACS.JCIM.6B00692},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/JiangLCW17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JohnstonBGVFJ17,
author = {Andrea Johnston and
Rajni Bhardwaj{-}Miglani and
Rajesh Gurung and
Antony D. Vassileiou and
Alastair J. Florence and
Blair F. Johnston},
title = {Combined Chemoinformatics Approach to Solvent Library Design Using
clusterSim and Multidimensional Scaling},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {1807--1815},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00038},
doi = {10.1021/ACS.JCIM.7B00038},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JohnstonBGVFJ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JongGH17,
author = {Kwanghyok Jong and
Luca Grisanti and
Ali Hassanali},
title = {Hydrogen Bond Networks and Hydrophobic Effects in the Amyloid {\(\beta\)}\({}_{\mbox{30-35}}\)
Chain in Water: {A} Molecular Dynamics Study},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {7},
pages = {1548--1562},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00085},
doi = {10.1021/ACS.JCIM.7B00085},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JongGH17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JoshiMSVCB17,
author = {Prashant Joshi and
Glen J. P. McCann and
Vinay R. Sonawane and
Ram A. Vishwakarma and
Bhabatosh Chaudhuri and
Sandip B. Bharate},
title = {Identification of Potent and Selective {CYP1A1} Inhibitors via Combined
Ligand and Structure-Based Virtual Screening and Their in Vitro Validation
in Sacchrosomes and Live Human Cells},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {6},
pages = {1309--1320},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00095},
doi = {10.1021/ACS.JCIM.7B00095},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JoshiMSVCB17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JukicKGJ17,
author = {Marko Jukic and
Janez Konc and
Stanislav Gobec and
Dusanka Janezic},
title = {Identification of Conserved Water Sites in Protein Structures for
Drug Design},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {12},
pages = {3094--3103},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00443},
doi = {10.1021/ACS.JCIM.7B00443},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JukicKGJ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KayasthaHGGBV17,
author = {Shilva Kayastha and
Dragos Horvath and
Erik Gilberg and
Michael G{\"{u}}tschow and
J{\"{u}}rgen Bajorath and
Alexandre Varnek},
title = {Privileged Structural Motif Detection and Analysis Using Generative
Topographic Maps},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {5},
pages = {1218--1232},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00128},
doi = {10.1021/ACS.JCIM.7B00128},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KayasthaHGGBV17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Kenny17,
author = {Peter W. Kenny},
title = {Comment on The Ecstasy and Agony of Assay Interference Compounds},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {11},
pages = {2640--2645},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00313},
doi = {10.1021/ACS.JCIM.7B00313},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Kenny17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KhatuaSB17,
author = {Prabir Khatua and
Sudipta Kumar Sinha and
Sanjoy Bandyopadhyay},
title = {Size-Dependent Conformational Features of A{\(\beta\)}\({}_{\mbox{17-42}}\)
Protofilaments from Molecular Simulation Studies},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {9},
pages = {2378--2392},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00407},
doi = {10.1021/ACS.JCIM.7B00407},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KhatuaSB17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KhuntaweeKRIWKR17,
author = {Wasinee Khuntawee and
Manaschai Kunaseth and
Chompoonut Rungnim and
Suradej Intagorn and
Peter Wolschann and
Nawee Kungwan and
Thanyada Rungrotmongkol and
Supot Hannongbua},
title = {Comparison of Implicit and Explicit Solvation Models for \emph{Iota}-Cyclodextrin
Conformation Analysis from Replica Exchange Molecular Dynamics},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {778--786},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00595},
doi = {10.1021/ACS.JCIM.6B00595},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KhuntaweeKRIWKR17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KhuriZWLYSG17,
author = {Natalia Khuri and
Arik A. Zur and
Matthias B. Wittwer and
Lawrence Lin and
Sook Wah Yee and
Andrej Sali and
Kathleen M. Giacomini},
title = {Computational Discovery and Experimental Validation of Inhibitors
of the Human Intestinal Transporter {OATP2B1}},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {6},
pages = {1402--1413},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00720},
doi = {10.1021/ACS.JCIM.6B00720},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KhuriZWLYSG17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KimJA17,
author = {Sungjin Kim and
Adrian Jinich and
Al{\'{a}}n Aspuru{-}Guzik},
title = {MultiDK: {A} Multiple Descriptor Multiple Kernel Approach for Molecular
Discovery and Its Application to Organic Flow Battery Electrolytes},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {657--668},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00332},
doi = {10.1021/ACS.JCIM.6B00332},
timestamp = {Fri, 09 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KimJA17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KimuraHRSF17,
author = {S. Roy Kimura and
Hai Peng Hu and
Anatoly M. Ruvinsky and
Woody Sherman and
Angelo D. Favia},
title = {Deciphering Cryptic Binding Sites on Proteins by Mixed-Solvent Molecular
Dynamics},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {6},
pages = {1388--1401},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00623},
doi = {10.1021/ACS.JCIM.6B00623},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KimuraHRSF17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KonshinaKE17,
author = {Anastasia G. Konshina and
Nikolay A. Krylov and
Roman G. Efremov},
title = {Cardiotoxins: Functional Role of Local Conformational Changes},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {11},
pages = {2799--2810},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00395},
doi = {10.1021/ACS.JCIM.7B00395},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KonshinaKE17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Kontijevskis17,
author = {Aleksejs Kontijevskis},
title = {Mapping of Drug-like Chemical Universe with Reduced Complexity Molecular
Frameworks},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {680--699},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00006},
doi = {10.1021/ACS.JCIM.7B00006},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Kontijevskis17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KopsFK17,
author = {Christina de Bruyn Kops and
Nils{-}Ole Friedrich and
Johannes Kirchmair},
title = {Alignment-Based Prediction of Sites of Metabolism},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {6},
pages = {1258--1264},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00165},
doi = {10.1021/ACS.JCIM.7B00165},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KopsFK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KotevMHSOQPG17,
author = {Martin Kotev and
Pilar Manuel{-}Manresa and
Elsa Hernando and
Vanessa Soto{-}Cerrato and
Modesto Orozco and
Roberto Quesada and
Ricardo P{\'{e}}rez{-}Tom{\'{a}}s and
Victor Guallar},
title = {Inhibition of Human Enhancer of Zeste Homolog 2 with Tambjamine Analogs},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {2089--2098},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00178},
doi = {10.1021/ACS.JCIM.7B00178},
timestamp = {Fri, 08 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KotevMHSOQPG17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KotsLVN17,
author = {Ekaterina D. Kots and
Sofya V. Lushchekina and
Sergey D. Varfolomeev and
Alexander V. Nemukhin},
title = {Role of Protein Dimeric Interface in Allosteric Inhibition of N-Acetyl-Aspartate
Hydrolysis by Human Aspartoacylase},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {1999--2008},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00133},
doi = {10.1021/ACS.JCIM.7B00133},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KotsLVN17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KotsampasakouE17,
author = {Eleni Kotsampasakou and
Gerhard F. Ecker},
title = {Predicting Drug-Induced Cholestasis with the Help of Hepatic Transporters
- An \emph{in Silico} Modeling Approach},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {3},
pages = {608--615},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00518},
doi = {10.1021/ACS.JCIM.6B00518},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KotsampasakouE17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KrupaHZOSL17,
author = {Pawel Krupa and
Anna Halabis and
Wioletta Zmudzinska and
Stanislaw Oldziej and
Harold A. Scheraga and
Adam Liwo},
title = {Maximum Likelihood Calibration of the {UNRES} Force Field for Simulation
of Protein Structure and Dynamics},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {9},
pages = {2364--2377},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00254},
doi = {10.1021/ACS.JCIM.7B00254},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KrupaHZOSL17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KumarBS17,
author = {Amit Kumar and
Debadrita Basu and
Priyadarshi Satpati},
title = {Structure-Based Energetics of Stop Codon Recognition by Eukaryotic
Release Factor},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {9},
pages = {2321--2328},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00340},
doi = {10.1021/ACS.JCIM.7B00340},
timestamp = {Fri, 08 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KumarBS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KumarasiriTYPBA17,
author = {Malika Kumarasiri and
Theodosia Teo and
Mingfeng Yu and
Stephen Philip and
Sunita K. C. Basnet and
Hugo Albrecht and
Matthew J. Sykes and
Peng Wang and
Shudong Wang},
title = {In Search of Novel {CDK8} Inhibitors by Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {3},
pages = {413--416},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00711},
doi = {10.1021/ACS.JCIM.6B00711},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KumarasiriTYPBA17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LazaridisH17,
author = {Themis Lazaridis and
Gerhard Hummer},
title = {Classical Molecular Dynamics with Mobile Protons},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {11},
pages = {2833--2845},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00603},
doi = {10.1021/ACS.JCIM.7B00603},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LazaridisH17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LeeCWC17,
author = {Yie{-}Vern Lee and
Sy Bing Choi and
Habibah A. Wahab and
Yee{-}Siew Choong},
title = {Active Site Flexibility of \emph{Mycobacterium tuberculosis} Isocitrate
Lyase in Dimer Form},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {9},
pages = {2351--2357},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00265},
doi = {10.1021/ACS.JCIM.7B00265},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LeeCWC17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiSMHV17,
author = {Hubert Li and
Manbir Sandhu and
Linda H. Malkas and
Robert J. Hickey and
Nagarajan Vaidehi},
title = {How Does the Proliferating Cell Nuclear Antigen Modulate Binding Specificity
to Multiple Partner Proteins?},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {12},
pages = {3011--3021},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00171},
doi = {10.1021/ACS.JCIM.7B00171},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiSMHV17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiY17,
author = {Yang Li and
Jianyi Yang},
title = {Structural and Sequence Similarity Makes a Significant Impact on Machine-Learning-Based
Scoring Functions for Protein-Ligand Interactions},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {1007--1012},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00049},
doi = {10.1021/ACS.JCIM.7B00049},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiY17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiYLHYLY17,
author = {Guo{-}Bo Li and
Zhu{-}Jun Yu and
Sha Liu and
Lu{-}Yi Huang and
Ling{-}Ling Yang and
Christopher T. Lohans and
Sheng{-}Yong Yang},
title = {IFPTarget: {A} Customized Virtual Target Identification Method Based
on Protein-Ligand Interaction Fingerprinting Analyses},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {7},
pages = {1640--1651},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00225},
doi = {10.1021/ACS.JCIM.7B00225},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiYLHYLY17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiZCLZ17,
author = {Xiao Li and
Yuan Zhang and
Hongna Chen and
Huanhuan Li and
Yong Zhao},
title = {Insights into the Molecular Basis of the Acute Contact Toxicity of
Diverse Organic Chemicals in the Honey Bee},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {12},
pages = {2948--2957},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00476},
doi = {10.1021/ACS.JCIM.7B00476},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiZCLZ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuAW17,
author = {Ruifeng Liu and
Mohamed Diwan M. AbdulHameed and
Anders Wallqvist},
title = {Molecular Structure-Based Large-Scale Prediction of Chemical-Induced
Gene Expression Changes},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {9},
pages = {2194--2202},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00281},
doi = {10.1021/ACS.JCIM.7B00281},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiuAW17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuK17,
author = {Kai Liu and
Hironori Kokubo},
title = {Exploring the Stability of Ligand Binding Modes to Proteins by Molecular
Dynamics Simulations: {A} Cross-docking Study},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {10},
pages = {2514--2522},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00412},
doi = {10.1021/ACS.JCIM.7B00412},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiuK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuN17,
author = {Junfeng Liu and
Xia Ning},
title = {Multi-Assay-Based Compound Prioritization via Assistance Utilization:
{A} Machine Learning Framework},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {3},
pages = {484--498},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00737},
doi = {10.1021/ACS.JCIM.6B00737},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiuN17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuN17a,
author = {Junfeng Liu and
Xia Ning},
title = {Differential Compound Prioritization via Bidirectional Selectivity
Push with Power},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {12},
pages = {2958--2975},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00552},
doi = {10.1021/ACS.JCIM.7B00552},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiuN17a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuNAMB17,
author = {Tairan Liu and
Misagh Naderi and
Chris Alvin and
Supratik Mukhopadhyay and
Michal Brylinski},
title = {Break Down in Order To Build Up: Decomposing Small Molecules for Fragment-Based
Drug Design with \emph{e}MolFrag},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {627--631},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00596},
doi = {10.1021/ACS.JCIM.6B00596},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiuNAMB17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LockhartK17,
author = {Christopher Lockhart and
Dmitri K. Klimov},
title = {Cholesterol Changes the Mechanisms of A{\(\beta\)} Peptide Binding
to the {DMPC} Bilayer},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {10},
pages = {2554--2565},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00431},
doi = {10.1021/ACS.JCIM.7B00431},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LockhartK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LonsdaleBCDLOW17,
author = {Richard Lonsdale and
Jonathan Burgess and
Nicola Colclough and
Nichola L. Davies and
Eva M. Lenz and
Alexandra L. Orton and
Richard A. Ward},
title = {Expanding the Armory: Predicting and Tuning Covalent Warhead Reactivity},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {12},
pages = {3124--3137},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00553},
doi = {10.1021/ACS.JCIM.7B00553},
timestamp = {Fri, 08 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LonsdaleBCDLOW17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LukacZGDSEML17,
author = {Iva Lukac and
Joanna M. Zarnecka and
Edward J. Griffen and
Alexander G. Dossetter and
Stephen A. St{-}Gallay and
Steven J. Enoch and
Judith C. Madden and
Andrew G. Leach},
title = {Turbocharging Matched Molecular Pair Analysis: Optimizing the Identification
and Analysis of Pairs},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {10},
pages = {2424--2436},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00335},
doi = {10.1021/ACS.JCIM.7B00335},
timestamp = {Tue, 16 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LukacZGDSEML17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MaTWJY17,
author = {Qianyun Ma and
Han{-}Shen Tae and
Guanzhao Wu and
Tao Jiang and
Rilei Yu},
title = {Exploring the Relationship between Nicotinic Acetylcholine Receptor
Ligand Size, Efficiency, Efficacy, and C-Loop Opening},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {1947--1956},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00152},
doi = {10.1021/ACS.JCIM.7B00152},
timestamp = {Mon, 04 Dec 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MaTWJY17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MaV17,
author = {Ning Ma and
Arjan van der Vaart},
title = {Free Energy Coupling between {DNA} Bending and Base Flipping},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {2020--2026},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00215},
doi = {10.1021/ACS.JCIM.7B00215},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MaV17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MachireddyKJRW17,
author = {Babitha Machireddy and
Gurmannat Kalra and
Subash Jonnalagadda and
Kandalam Ramanujachary and
Chun Wu},
title = {Probing the Binding Pathway of {BRACO19} to a Parallel-Stranded Human
Telomeric G-Quadruplex Using Molecular Dynamics Binding Simulation
with {AMBER} {DNA} {OL15} and Ligand {GAFF2} Force Fields},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {11},
pages = {2846--2864},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00287},
doi = {10.1021/ACS.JCIM.7B00287},
timestamp = {Fri, 08 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MachireddyKJRW17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MagalhaesOCSB17,
author = {Pedro R. Magalh{\~{a}}es and
A. Sofia F. Oliveira and
Sara R. R. Campos and
Cl{\'{a}}udio M. Soares and
Ant{\'{o}}nio M. Baptista},
title = {Effect of a pH Gradient on the Protonation States of Cytochrome \emph{c}
Oxidase: {A} Continuum Electrostatics Study},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {2},
pages = {256--266},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00575},
doi = {10.1021/ACS.JCIM.6B00575},
timestamp = {Fri, 09 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MagalhaesOCSB17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MahajanCGKSN17,
author = {Priya Mahajan and
Gousia Chashoo and
Monika Gupta and
Amit Kumar and
Parvinder Pal Singh and
Amit Nargotra},
title = {Fusion of Structure and Ligand Based Methods for Identification of
Novel {CDK2} Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {1957--1969},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00293},
doi = {10.1021/ACS.JCIM.7B00293},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MahajanCGKSN17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ManzoniUGR17,
author = {Francesco Manzoni and
Jon Uranga and
Samuel Genheden and
Ulf Ryde},
title = {Can System Truncation Speed up Ligand-Binding Calculations with Periodic
Free-Energy Simulations?},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {11},
pages = {2865--2873},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00324},
doi = {10.1021/ACS.JCIM.7B00324},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ManzoniUGR17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MarchandVLC17,
author = {Jean{-}R{\'{e}}my Marchand and
Andrea Dalle Vedove and
Graziano Lolli and
Amedeo Caflisch},
title = {Discovery of Inhibitors of Four Bromodomains by Fragment-Anchored
Ligand Docking},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {10},
pages = {2584--2597},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00336},
doi = {10.1021/ACS.JCIM.7B00336},
timestamp = {Fri, 08 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MarchandVLC17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MarquesDPCBD17,
author = {S{\'{e}}rgio M. Marques and
Zuzana Dunajova and
Zbynek Prokop and
Radka Chaloupkova and
Jan Brezovsky and
Jir{\'{\i}} Damborsk{\'{y}}},
title = {Catalytic Cycle of Haloalkane Dehalogenases Toward Unnatural Substrates
Explored by Computational Modeling},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {1970--1989},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00070},
doi = {10.1021/ACS.JCIM.7B00070},
timestamp = {Fri, 08 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MarquesDPCBD17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MartinPTP17,
author = {Eric J. Martin and
Valery R. Polyakov and
Li Tian and
Rolando C. Perez},
title = {Profile-QSAR 2.0: Kinase Virtual Screening Accuracy Comparable to
Four-Concentration IC\({}_{\mbox{50}}\)s for Realistically Novel Compounds},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {2077--2088},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00166},
doi = {10.1021/ACS.JCIM.7B00166},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MartinPTP17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MartinezRosellGF17,
author = {Gerard Mart{\'{\i}}nez{-}Rosell and
Toni Giorgino and
Gianni De Fabritiis},
title = {PlayMolecule ProteinPrepare: {A} Web Application for Protein Preparation
for Molecular Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {7},
pages = {1511--1516},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00190},
doi = {10.1021/ACS.JCIM.7B00190},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MartinezRosellGF17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MatsubaraAAYN17,
author = {Masaaki Matsubara and
Kiyoko F. Aoki{-}Kinoshita and
Nobuyuki P. Aoki and
Issaku Yamada and
Hisashi Narimatsu},
title = {{WURCS} 2.0 Update To Encapsulate Ambiguous Carbohydrate Structures},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {632--637},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00650},
doi = {10.1021/ACS.JCIM.6B00650},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MatsubaraAAYN17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MatsuokaKMMYZ17,
author = {Masaki Matsuoka and
Ashutosh Kumar and
Muhammad Muddassar and
Akihisa Matsuyama and
Minoru Yoshida and
Kam Y. J. Zhang},
title = {Discovery of Fungal Denitrification Inhibitors by Targeting Copper
Nitrite Reductase from \emph{Fusarium oxysporum}},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {2},
pages = {203--213},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00649},
doi = {10.1021/ACS.JCIM.6B00649},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MatsuokaKMMYZ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/McGuireVVVELLRK17,
author = {Ross McGuire and
Stefan Verhoeven and
M{\'{a}}rton Vass and
Gerrit Vriend and
Iwan J. P. de Esch and
Scott J. Lusher and
Rob Leurs and
Lars Ridder and
Albert J. Kooistra and
Tina Ritschel and
Chris de Graaf},
title = {3D-e-Chem-VM: Structural Cheminformatics Research Infrastructure in
a Freely Available Virtual Machine},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {2},
pages = {115--121},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00686},
doi = {10.1021/ACS.JCIM.6B00686},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/McGuireVVVELLRK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MeekrathokKNS17,
author = {Piyanat Meekrathok and
Predrag Kukic and
Jens Erik Nielsen and
Wipa Suginta},
title = {Investigation of Ionization Pattern of the Adjacent Acidic Residues
in the {DXDXE} Motif of {GH-18} Chitinases Using Theoretical p\emph{K}\({}_{\mbox{a}}\)
Calculations},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {3},
pages = {572--583},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00536},
doi = {10.1021/ACS.JCIM.6B00536},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MeekrathokKNS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MelikianEBBE17,
author = {Maxime Melikian and
Baptiste Eluard and
Gildas Bertho and
V{\'{e}}ronique Baud and
Nathalie Evrard{-}Todeschi},
title = {Model of the Interaction between the NF-{\(\kappa\)}B Inhibitory Protein
p100 and the {E3} Ubiquitin Ligase {\(\beta\)}-TrCP based on {NMR}
and Docking Experiments},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {2},
pages = {223--233},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.5b00409},
doi = {10.1021/ACS.JCIM.5B00409},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MelikianEBBE17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MenyhardHJJP17,
author = {D{\'{o}}ra K. Menyh{\'{a}}rd and
Ilona Hud{\'{a}}ky and
Imre J{\'{a}}kli and
Gy{\"{o}}rgy Juh{\'{a}}sz and
Andr{\'{a}}s Perczel},
title = {Predictable Conformational Diversity in Foldamers of Sugar Amino Acids},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {757--768},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00488},
doi = {10.1021/ACS.JCIM.6B00488},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MenyhardHJJP17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MeyderNLKR17,
author = {Agnes Meyder and
Eva Nittinger and
Gudrun Lange and
Robert Klein and
Matthias Rarey},
title = {Estimating Electron Density Support for Individual Atoms and Molecular
Fragments in X-ray Structures},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {10},
pages = {2437--2447},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00391},
doi = {10.1021/ACS.JCIM.7B00391},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MeyderNLKR17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MiltonZBSHWHR17,
author = {Edward J. Milton and
Tianhong Zhang and
Claire Bellamy and
Gregg Alan Swayze and
Christopher Hart and
Markus Weisser and
Sabrina Hecht and
Sergio H. Rotstein},
title = {{HELM} Software for Biopolymers},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {6},
pages = {1233--1239},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00442},
doi = {10.1021/ACS.JCIM.6B00442},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MiltonZBSHWHR17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MladenovicPPSR17,
author = {Milan Mladenovic and
Alexandros Patsilinakos and
Adele Pirolli and
Manuela Sabatino and
Rino Ragno},
title = {Understanding the Molecular Determinant of Reversible Human Monoamine
Oxidase {B} Inhibitors Containing 2\emph{H}-Chromen-2-One Core: Structure-Based
and Ligand-Based Derived Three-Dimensional Quantitative Structure-Activity
Relationships Predictive Models},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {787--814},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00608},
doi = {10.1021/ACS.JCIM.6B00608},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MladenovicPPSR17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MokB17,
author = {N. Yi Mok and
Nathan Brown},
title = {Applications of Systematic Molecular Scaffold Enumeration to Enrich
Structure-Activity Relationship Information},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {1},
pages = {27--35},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00386},
doi = {10.1021/ACS.JCIM.6B00386},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MokB17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MottaB17,
author = {Stefano Motta and
Laura Bonati},
title = {Modeling Binding with Large Conformational Changes: Key Points in
Ensemble-Docking Approaches},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {7},
pages = {1563--1578},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00125},
doi = {10.1021/ACS.JCIM.7B00125},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MottaB17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MukherjeeBBMBM17,
author = {Prasenjit Mukherjee and
J{\"{o}}rg Bentzien and
Todd Bosanac and
Wang Mao and
Michael Burke and
Ingo Muegge},
title = {Kinase Crystal Miner: {A} Powerful Approach to Repurposing 3D Hinge
Binding Fragments and Its Application to Finding Novel Bruton Tyrosine
Kinase Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {9},
pages = {2152--2160},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00213},
doi = {10.1021/ACS.JCIM.7B00213},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MukherjeeBBMBM17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MukherjeeKDBRMG17,
author = {Sreya Mukherjee and
Aleksandra Karolak and
Marjolaine Debant and
Paul Buscaglia and
Yves Renaudineau and
Olivier Mignen and
Wayne C. Guida and
Wesley H. Brooks},
title = {Molecular Dynamics Simulations of Membrane-Bound {STIM1} to Investigate
Conformational Changes during {STIM1} Activation upon Calcium Release},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {2},
pages = {335--344},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00475},
doi = {10.1021/ACS.JCIM.6B00475},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MukherjeeKDBRMG17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NakataS17,
author = {Maho Nakata and
Tomomi Shimazaki},
title = {PubChemQC Project: {A} Large-Scale First-Principles Electronic Structure
Database for Data-Driven Chemistry},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {6},
pages = {1300--1308},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00083},
doi = {10.1021/ACS.JCIM.7B00083},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NakataS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NascimentoOSMA17,
author = {{\'{E}}rica Cristina Moreno Nascimento and
M{\'{o}}nica Oliva and
Katarzyna Swiderek and
Jo{\~{a}}o Batista Lopes Martins and
Juan Andr{\'{e}}s},
title = {Binding Analysis of Some Classical Acetylcholinesterase Inhibitors:
Insights for a Rational Design Using Free Energy Perturbation Method
Calculations with {QM/MM} {MD} Simulations},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {958--976},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00037},
doi = {10.1021/ACS.JCIM.7B00037},
timestamp = {Mon, 03 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NascimentoOSMA17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NgLY17,
author = {Wei Chun Ng and
Thong Leng Lim and
Tiem Leong Yoon},
title = {Investigation of Melting Dynamics of Hafnium Clusters},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {3},
pages = {517--528},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00553},
doi = {10.1021/ACS.JCIM.6B00553},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NgLY17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NguyenXWW17,
author = {Duc Duy Nguyen and
Tian Xiao and
Menglun Wang and
Guo{-}Wei Wei},
title = {Rigidity Strengthening: {A} Mechanism for Protein-Ligand Binding},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {7},
pages = {1715--1721},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00226},
doi = {10.1021/ACS.JCIM.7B00226},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/NguyenXWW17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PatraBB17,
author = {Kajwal Kumar Patra and
Akash Bhattacharya and
Swati Bhattacharya},
title = {Allosteric Signal Transduction in {HIV-1} Restriction Factor {SAMHD1}
Proceeds via Reciprocal Handshake across Monomers},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {10},
pages = {2523--2538},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00279},
doi = {10.1021/ACS.JCIM.7B00279},
timestamp = {Fri, 08 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PatraBB17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PecinaHFMRLH17,
author = {Adam Pecina and
Susanta Haldar and
Jindrich Fanfrl{\'{\i}}k and
Ren{\'{e}} Meier and
Jan Rez{\'{a}}c and
Martin Leps{\'{\i}}k and
Pavel Hobza},
title = {{SQM/COSMO} Scoring Function at the {DFTB3-D3H4} Level: Unique Identification
of Native Protein-Ligand Poses},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {2},
pages = {127--132},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00513},
doi = {10.1021/ACS.JCIM.6B00513},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PecinaHFMRLH17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Peguero-TejadaV17,
author = {Alfredo Peguero{-}Tejada and
Arjan van der Vaart},
title = {Biasing Simulations of {DNA} Base Pair Parameters with Application
to Propellor Twisting in AT/AT, AA/TT, and {AC/GT} Steps and Their
Uracil Analogs},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {1},
pages = {85--92},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00660},
doi = {10.1021/ACS.JCIM.6B00660},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Peguero-TejadaV17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PenklerSAB17,
author = {David L. Penkler and
{\"{O}}zge Sensoy and
Canan Atilgan and
{\"{O}}zlem Tastan Bishop},
title = {Perturbation-Response Scanning Reveals Key Residues for Allosteric
Control in Hsp70},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {6},
pages = {1359--1374},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00775},
doi = {10.1021/ACS.JCIM.6B00775},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PenklerSAB17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PereiraXLWZA17,
author = {Florbela Pereira and
Kaixia Xiao and
Diogo A. R. S. Latino and
Chengcheng Wu and
Qing{-}You Zhang and
Jo{\~{a}}o Aires{-}de{-}Sousa},
title = {Machine Learning Methods to Predict Density Functional Theory {B3LYP}
Energies of {HOMO} and {LUMO} Orbitals},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {1},
pages = {11--21},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00340},
doi = {10.1021/ACS.JCIM.6B00340},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PereiraXLWZA17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PirilloMRB17,
author = {Jenny Pirillo and
Gloria Mazzone and
Nino Russo and
Luca Bertini},
title = {Photophysical Properties of S, Se and Te-Substituted Deoxyguanosines:
Insight into Their Ability To Act as Chemotherapeutic Agents},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {2},
pages = {234--242},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00486},
doi = {10.1021/ACS.JCIM.6B00486},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PirilloMRB17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PodlewskaCKB17,
author = {Sabina Podlewska and
Wojciech M. Czarnecki and
Rafal Kafel and
Andrzej J. Bojarski},
title = {Creating the New from the Old: Combinatorial Libraries Generation
with Machine-Learning-Based Compound Structure Optimization},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {2},
pages = {133--147},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00426},
doi = {10.1021/ACS.JCIM.6B00426},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PodlewskaCKB17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PolanskiT17,
author = {Jaroslaw Polanski and
Aleksandra Tkocz},
title = {Between Descriptors and Properties: Understanding the Ligand Efficiency
Trends for {G} Protein-Coupled Receptor and Kinase Structure-Activity
Data Sets},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {6},
pages = {1321--1329},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00116},
doi = {10.1021/ACS.JCIM.7B00116},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PolanskiT17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Polishchuk17,
author = {Pavel G. Polishchuk},
title = {Interpretation of Quantitative Structure-Activity Relationship Models:
Past, Present, and Future},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {11},
pages = {2618--2639},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00274},
doi = {10.1021/ACS.JCIM.7B00274},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Polishchuk17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PottelM17,
author = {Joshua Pottel and
Nicolas Moitessier},
title = {Customizable Generation of Synthetically Accessible, Local Chemical
Subspaces},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {3},
pages = {454--467},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00648},
doi = {10.1021/ACS.JCIM.6B00648},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PottelM17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Procacci17,
author = {Piero Procacci},
title = {PrimaDORAC: {A} Free Web Interface for the Assignment of Partial Charges,
Chemical Topology, and Bonded Parameters in Organic or Drug Molecules},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {6},
pages = {1240--1245},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00145},
doi = {10.1021/ACS.JCIM.7B00145},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Procacci17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RaduskyRMBTM17,
author = {Leandro G. Radusky and
Sergio Ruiz{-}Carmona and
Carlos P. Modenutti and
Xavier Barril and
Adrian Gustavo Turjanski and
Marcelo A. Marti},
title = {LigQ: {A} Webserver to Select and Prepare Ligands for Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {1741--1746},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00241},
doi = {10.1021/ACS.JCIM.7B00241},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RaduskyRMBTM17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RagozaHISK17,
author = {Matthew Ragoza and
Joshua E. Hochuli and
Elisa Idrobo and
Jocelyn Sunseri and
David Ryan Koes},
title = {Protein-Ligand Scoring with Convolutional Neural Networks},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {942--957},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00740},
doi = {10.1021/ACS.JCIM.6B00740},
timestamp = {Thu, 06 May 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RagozaHISK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RamsundarLWVTSP17,
author = {Bharath Ramsundar and
Bowen Liu and
Zhenqin Wu and
Andreas Verras and
Matthew Tudor and
Robert P. Sheridan and
Vijay S. Pande},
title = {Is Multitask Deep Learning Practical for Pharma?},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {2068--2076},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00146},
doi = {10.1021/ACS.JCIM.7B00146},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RamsundarLWVTSP17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RanaCSLCWL17,
author = {Neha Rana and
Jason M. Conley and
Monica Soto{-}Velasquez and
Francisco Le{\'{o}}n and
Stephen J. Cutler and
Val J. Watts and
Markus A. Lill},
title = {Molecular Modeling Evaluation of the Enantiomers of a Novel Adenylyl
Cyclase 2 Inhibitor},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {2},
pages = {322--334},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00454},
doi = {10.1021/ACS.JCIM.6B00454},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RanaCSLCWL17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RasoloheryMG17,
author = {In{\`{e}}s Rasolohery and
Gautier Moroy and
Fr{\'{e}}d{\'{e}}ric Guyon},
title = {PatchSearch: {A} Fast Computational Method for Off-Target Detection},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {769--777},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00529},
doi = {10.1021/ACS.JCIM.6B00529},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RasoloheryMG17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RensiA17,
author = {Stefano E. Rensi and
Russ B. Altman},
title = {Shallow Representation Learning via Kernel {PCA} Improves {QSAR} Modelability},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {1859--1867},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00694},
doi = {10.1021/ACS.JCIM.6B00694},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RensiA17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ReynoldsR17,
author = {Charles H. Reynolds and
Ryan C. Reynolds},
title = {Group Additivity in Ligand Binding Affinity: An Alternative Approach
to Ligand Efficiency},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {12},
pages = {3086--3093},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00381},
doi = {10.1021/ACS.JCIM.7B00381},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ReynoldsR17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Richter17,
author = {Lars Richter},
title = {Topliss Batchwise Schemes Reviewed in the Era of Open Data Reveal
Significant Differences between Enzymes and Membrane Receptors},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {10},
pages = {2575--2583},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00195},
doi = {10.1021/ACS.JCIM.7B00195},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Richter17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RinaldiGAFMC17,
author = {Silvia Rinaldi and
Alessandro Gori and
Celeste Annovazzi and
Erica E. Ferrandi and
Daniela Monti and
Giorgio Colombo},
title = {Unraveling Energy and Dynamics Determinants to Interpret Protein Functional
Plasticity: The Limonene-1, 2-epoxide-hydrolase Case Study},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {717--725},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00504},
doi = {10.1021/ACS.JCIM.6B00504},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RinaldiGAFMC17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Riniker17,
author = {Sereina Riniker},
title = {Molecular Dynamics Fingerprints {(MDFP):} Machine Learning from {MD}
Data To Predict Free-Energy Differences},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {726--741},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00778},
doi = {10.1021/ACS.JCIM.6B00778},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Riniker17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RobinsonPPK17,
author = {Richard Marchese Robinson and
Anna Palczewska and
Jan Palczewski and
Nathan J. Kidley},
title = {Comparison of the Predictive Performance and Interpretability of Random
Forest and Linear Models on Benchmark Data Sets},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {1773--1792},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00753},
doi = {10.1021/ACS.JCIM.6B00753},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RobinsonPPK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Rodriguez-Perez17,
author = {Raquel Rodr{\'{\i}}guez{-}P{\'{e}}rez and
Martin Vogt and
J{\"{u}}rgen Bajorath},
title = {Influence of Varying Training Set Composition and Size on Support
Vector Machine-Based Prediction of Active Compounds},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {710--716},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00088},
doi = {10.1021/ACS.JCIM.7B00088},
timestamp = {Mon, 30 Nov 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Rodriguez-Perez17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RogersML17,
author = {Julia R. Rogers and
Se{\'{a}}n McHugh and
Yu{-}Shan Lin},
title = {Predictions for {\(\alpha\)}-Helical Glycopeptide Design from Structural
Bioinformatics Analysis},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {10},
pages = {2598--2611},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00123},
doi = {10.1021/ACS.JCIM.7B00123},
timestamp = {Fri, 08 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RogersML17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RomanoG17,
author = {P. G. Romano and
Marina Guenza},
title = {GRadient Adaptive Decomposition {(GRAD)} Method: Optimized Refinement
Along Macrostate Borders in Markov State Models},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {11},
pages = {2729--2740},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00261},
doi = {10.1021/ACS.JCIM.7B00261},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RomanoG17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RudikBDDLFP17,
author = {Anastasia V. Rudik and
Vladislav M. Bezhentsev and
Alexander V. Dmitriev and
Dmitry S. Druzhilovskiy and
Alexey Lagunin and
Dmitry Filimonov and
Vladimir Poroikov},
title = {MetaTox: Web Application for Predicting Structure and Toxicity of
Xenobiotics' Metabolites},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {638--642},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00662},
doi = {10.1021/ACS.JCIM.6B00662},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RudikBDDLFP17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RuizG17,
author = {Irene Luque Ruiz and
Miguel {\'{A}}ngel G{\'{o}}mez{-}Nieto},
title = {Advantages of Relative versus Absolute Data for the Development of
Quantitative Structure-Activity Relationship Classification Models},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {11},
pages = {2776--2788},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00492},
doi = {10.1021/ACS.JCIM.7B00492},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RuizG17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SalaCGTR17,
author = {Davide Sala and
Silvia Ciambellotti and
Andrea Giachetti and
Paola Turano and
Antonio Rosato},
title = {Investigation of the Iron(II) Release Mechanism of Human H-Ferritin
as a Function of pH},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {9},
pages = {2112--2118},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00306},
doi = {10.1021/ACS.JCIM.7B00306},
timestamp = {Fri, 08 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SalaCGTR17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SalehISGC17,
author = {Noureldin Saleh and
Passainte Ibrahim and
Giorgio Saladino and
Francesco L. Gervasio and
Timothy Clark},
title = {An Efficient Metadynamics-Based Protocol To Model the Binding Affinity
and the Transition State Ensemble of G-Protein-Coupled Receptor Ligands},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {5},
pages = {1210--1217},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00772},
doi = {10.1021/ACS.JCIM.6B00772},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SalehISGC17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SantosPLS17,
author = {Denys E. S. Santos and
Laercio Pol{-}Fachin and
Roberto D. Lins and
Thereza A. Soares},
title = {Polymyxin Binding to the Bacterial Outer Membrane Reveals Cation Displacement
and Increasing Membrane Curvature in Susceptible but Not in Resistant
Lipopolysaccharide Chemotypes},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {9},
pages = {2181--2193},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00271},
doi = {10.1021/ACS.JCIM.7B00271},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SantosPLS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SarosiNLH17,
author = {Menyh{\'{a}}rt{-}Botond S{\'{a}}rosi and
Wilma Neumann and
Terry P. Lybrand and
Evamarie Hey{-}Hawkins},
title = {Molecular Modeling of the Interactions between Carborane-Containing
Analogs of Indomethacin and Cyclooxygenase-2},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {2056--2067},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00113},
doi = {10.1021/ACS.JCIM.7B00113},
timestamp = {Fri, 08 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SarosiNLH17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SatoHH17,
author = {Tomohiro Sato and
Noriaki Hashimoto and
Teruki Honma},
title = {Bioisostere Identification by Determining the Amino Acid Binding Preferences
of Common Chemical Fragments},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {12},
pages = {2938--2947},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00092},
doi = {10.1021/ACS.JCIM.7B00092},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SatoHH17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SchauperlCFHWPK17,
author = {Michael Schauperl and
Paul Czodrowski and
Julian E. Fuchs and
Roland G. Huber and
Birgit J. Waldner and
Maren Podewitz and
Christian Kramer and
Klaus R. Liedl},
title = {Binding Pose Flip Explained via Enthalpic and Entropic Contributions},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {2},
pages = {345--354},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00483},
doi = {10.1021/ACS.JCIM.6B00483},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SchauperlCFHWPK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SchmidtEGCFB17,
author = {Thomas C. Schmidt and
Per{-}Olof Eriksson and
David Gustafsson and
David Cosgrove and
Bente Fr{\o}lund and
Jonas Bostr{\"{o}}m},
title = {Discovery and Evaluation of Anti-Fibrinolytic Plasmin Inhibitors Derived
from 5-(4-Piperidyl)isoxazol-3-ol {(4-PIOL)}},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {7},
pages = {1703--1714},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00255},
doi = {10.1021/ACS.JCIM.7B00255},
timestamp = {Fri, 08 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SchmidtEGCFB17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SchneiderFLS17,
author = {Nadine Schneider and
Nikolas Fechner and
Gregory A. Landrum and
Nikolaus Stiefl},
title = {Chemical Topic Modeling: Exploring Molecular Data Sets Using a Common
Text-Mining Approach},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {1816--1831},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00249},
doi = {10.1021/ACS.JCIM.7B00249},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SchneiderFLS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SebastianPerezRARMGC17,
author = {V{\'{\i}}ctor Sebasti{\'{a}}n{-}P{\'{e}}rez and
Carlos Roca and
Mahendra Awale and
Jean{-}Louis Reymond and
Ana Mart{\'{\i}}nez and
Carmen Gil and
Nuria E. Campillo},
title = {Medicinal and Biological Chemistry {(MBC)} Library: An Efficient Source
of New Hits},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {9},
pages = {2143--2151},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00401},
doi = {10.1021/ACS.JCIM.7B00401},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SebastianPerezRARMGC17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SellersJG17,
author = {Benjamin D. Sellers and
Natalie C. James and
Alberto Gobbi},
title = {A Comparison of Quantum and Molecular Mechanical Methods to Estimate
Strain Energy in Druglike Fragments},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {6},
pages = {1265--1275},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00614},
doi = {10.1021/ACS.JCIM.6B00614},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SellersJG17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShaZ17,
author = {Hao Sha and
Fangqiang Zhu},
title = {Parameter Optimization for Interaction between C-Terminal Domains
of {HIV-1} Capsid Protein},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {5},
pages = {1134--1141},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00011},
doi = {10.1021/ACS.JCIM.7B00011},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ShaZ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShaikhSG17,
author = {Naeem Shaikh and
Mahesh Sharma and
Prabha Garg},
title = {Selective Fusion of Heterogeneous Classifiers for Predicting Substrates
of Membrane Transporters},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {3},
pages = {594--607},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00508},
doi = {10.1021/ACS.JCIM.6B00508},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ShaikhSG17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SichoKSSK17,
author = {Martin S{\'{\i}}cho and
Christina de Bruyn Kops and
Conrad Stork and
Daniel Svozil and
Johannes Kirchmair},
title = {{FAME} 2: Simple and Effective Machine Learning Model of Cytochrome
{P450} Regioselectivity},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {1832--1846},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00250},
doi = {10.1021/ACS.JCIM.7B00250},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SichoKSSK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SimhaevMFS17,
author = {Luba Simhaev and
Nael A. McCarty and
Robert C. Ford and
Hanoch Senderowitz},
title = {Molecular Dynamics Flexible Fitting Simulations Identify New Models
of the Closed State of the Cystic Fibrosis Transmembrane Conductance
Regulator Protein},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {1932--1946},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00091},
doi = {10.1021/ACS.JCIM.7B00091},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SimhaevMFS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SimoesCCRF17,
author = {In{\^{e}}s C. M. Sim{\~{o}}es and
In{\^{e}}s P. D. Costa and
Jo{\~{a}}o T. S. Coimbra and
Maria Jo{\~{a}}o Ramos and
Pedro Alexandrino Fernandes},
title = {New Parameters for Higher Accuracy in the Computation of Binding Free
Energy Differences upon Alanine Scanning Mutagenesis on Protein-Protein
Interfaces},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {1},
pages = {60--72},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00378},
doi = {10.1021/ACS.JCIM.6B00378},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SimoesCCRF17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SindhikaraSDBCP17,
author = {Daniel J. Sindhikara and
Steven A. Spronk and
Tyler Day and
Kenneth W. Borrelli and
Daniel L. Cheney and
Shana L. Posy},
title = {Improving Accuracy, Diversity, and Speed with Prime Macrocycle Conformational
Sampling},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {1881--1894},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00052},
doi = {10.1021/ACS.JCIM.7B00052},
timestamp = {Fri, 08 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SindhikaraSDBCP17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SonderbyRMHBP17,
author = {Pernille S{\o}nderby and
{\AA}smund Rinnan and
Jesper J. Madsen and
Pernille Harris and
Jens T. Bukrinski and
G{\"{u}}nther H. J. Peters},
title = {Small-Angle X-ray Scattering Data in Combination with RosettaDock
Improves the Docking Energy Landscape},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {10},
pages = {2463--2475},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00789},
doi = {10.1021/ACS.JCIM.6B00789},
timestamp = {Fri, 08 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SonderbyRMHBP17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SongLC17,
author = {Dong Song and
Ray Luo and
Hai{-}Feng Chen},
title = {The IDP-Specific Force Field \emph{ff14IDPSFF} Improves the Conformer
Sampling of Intrinsically Disordered Proteins},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {5},
pages = {1166--1178},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00135},
doi = {10.1021/ACS.JCIM.7B00135},
timestamp = {Mon, 24 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SongLC17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SongLHLSZZ17,
author = {Kun Song and
Xinyi Liu and
Wenkang Huang and
Shaoyong Lu and
Qiancheng Shen and
Lu Zhang and
Jian Zhang},
title = {Improved Method for the Identification and Validation of Allosteric
Sites},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {9},
pages = {2358--2363},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00014},
doi = {10.1021/ACS.JCIM.7B00014},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SongLHLSZZ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SuarezD17,
author = {Dimas Su{\'{a}}rez and
Natalia D{\'{\i}}az},
title = {Ligand Strain and Entropic Effects on the Binding of Macrocyclic and
Linear Inhibitors: Molecular Modeling of Penicillopepsin Complexes},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {2045--2055},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00355},
doi = {10.1021/ACS.JCIM.7B00355},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SuarezD17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SunCANEC17,
author = {Jiangming Sun and
Lars Carlsson and
Ernst Ahlberg and
Ulf Norinder and
Ola Engkvist and
Hongming Chen},
title = {Applying Mondrian Cross-Conformal Prediction To Estimate Prediction
Confidence on Large Imbalanced Bioactivity Data Sets},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {7},
pages = {1591--1598},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00159},
doi = {10.1021/ACS.JCIM.7B00159},
timestamp = {Fri, 16 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SunCANEC17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SunCWCDXL17,
author = {Fude Sun and
Long Chen and
Peng Wei and
Mengya Chai and
Xiufang Ding and
Lida Xu and
Shi{-}Zhong Luo},
title = {Dimerization and Structural Stability of Amyloid Precursor Proteins
Affected by the Membrane Microenvironments},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {6},
pages = {1375--1387},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00196},
doi = {10.1021/ACS.JCIM.7B00196},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SunCWCDXL17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SunFB17,
author = {Baichuan Sun and
Michael Fern{\'{a}}ndez and
Amanda S. Barnard},
title = {Machine Learning for Silver Nanoparticle Electron Transfer Property
Prediction},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {10},
pages = {2413--2423},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00272},
doi = {10.1021/ACS.JCIM.7B00272},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SunFB17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SunLSLKH17,
author = {Huiyong Sun and
Youyong Li and
Mingyun Shen and
Dan Li and
Yu Kang and
Tingjun Hou},
title = {Characterizing Drug-Target Residence Time with Metadynamics: How To
Achieve Dissociation Rate Efficiently without Losing Accuracy against
Time-Consuming Approaches},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {1895--1906},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00075},
doi = {10.1021/ACS.JCIM.7B00075},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SunLSLKH17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SunWS17,
author = {Zhaoxi Sun and
Xiaohui Wang and
Jianing Song},
title = {Extensive Assessment of Various Computational Methods for Aspartate's
p\emph{K}\({}_{\mbox{a}}\) Shift},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {7},
pages = {1621--1639},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00177},
doi = {10.1021/ACS.JCIM.7B00177},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SunWS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SvenssonNB17,
author = {Fredrik Svensson and
Ulf Norinder and
Andreas Bender},
title = {Improving Screening Efficiency through Iterative Screening Using Docking
and Conformal Prediction},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {3},
pages = {439--444},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00532},
doi = {10.1021/ACS.JCIM.6B00532},
timestamp = {Tue, 31 Aug 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SvenssonNB17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TemelsoMKAS17,
author = {Berhane Temelso and
Joel M. Mabey and
Toshiro Kubota and
Nana Appiah{-}Padi and
George C. Shields},
title = {ArbAlign: {A} Tool for Optimal Alignment of Arbitrarily Ordered Isomers
Using the Kuhn-Munkres Algorithm},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {5},
pages = {1045--1054},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00546},
doi = {10.1021/ACS.JCIM.6B00546},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TemelsoMKAS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ThomasHKHGHKC17,
author = {Heike Thomas and
Matthias Hennemann and
Patrick Kibies and
Franziska Hoffgaard and
Stefan G{\"{u}}ssregen and
Gerhard Hessler and
Stefan M. Kast and
Timothy Clark},
title = {The hpCADD {NDDO} Hamiltonian: Parametrization},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {1907--1922},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00080},
doi = {10.1021/ACS.JCIM.7B00080},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ThomasHKHGHKC17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ThyparambilABG17,
author = {Aby A. Thyparambil and
Tigran M. Abramyan and
Ingrid Bazin and
Anthony Guiseppi{-}Elie},
title = {Site of Tagging Influences the Ochratoxin Recognition by Peptide {NFO4:}
{A} Molecular Dynamics Study},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {2035--2044},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00312},
doi = {10.1021/ACS.JCIM.7B00312},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ThyparambilABG17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TianWLZLZHZ17,
author = {Sheng Tian and
Xu Wang and
Linlang Li and
Xiaohu Zhang and
Youyong Li and
Feng Zhu and
Tingjun Hou and
Xuechu Zhen},
title = {Discovery of Novel and Selective Adenosine A\({}_{\mbox{2A}}\) Receptor
Antagonists for Treating Parkinson's Disease through Comparative Structure-Based
Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {6},
pages = {1474--1487},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00188},
doi = {10.1021/ACS.JCIM.7B00188},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TianWLZLZHZ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TianYSWCZWZ17,
author = {Yuan{-}xin Tian and
Yonghuan Yu and
Yudong Shen and
Hua Wan and
Shan Chang and
Tingting Zhang and
Shanhe Wan and
Jiajie Zhang},
title = {Molecular Simulation Studies on the Binding Selectivity of Type-I
Inhibitors in the Complexes with {ROS1} versus {ALK}},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {977--987},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00019},
doi = {10.1021/ACS.JCIM.7B00019},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TianYSWCZWZ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TresadernTPOVW17,
author = {Gary Tresadern and
Andr{\'{e}}s A. Trabanco and
Laura P{\'{e}}rez{-}Benito and
John P. Overington and
Herman W. T. van Vlijmen and
Gerard J. P. van Westen},
title = {Identification of Allosteric Modulators of Metabotropic Glutamate
7 Receptor Using Proteochemometric Modeling},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {12},
pages = {2976--2985},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00338},
doi = {10.1021/ACS.JCIM.7B00338},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TresadernTPOVW17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TrisciuzziAMJNMN17,
author = {Daniela Trisciuzzi and
Domenico Alberga and
Kamel Mansouri and
Richard S. Judson and
Ettore Novellino and
Giuseppe Felice Mangiatordi and
Orazio Nicolotti},
title = {Predictive Structure-Based Toxicology Approaches To Assess the Androgenic
Potential of Chemicals},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {11},
pages = {2874--2884},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00420},
doi = {10.1021/ACS.JCIM.7B00420},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TrisciuzziAMJNMN17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TurkMRF17,
author = {Samo Turk and
Benjamin Merget and
Friedrich Rippmann and
Simone Fulle},
title = {Coupling Matched Molecular Pairs with Machine Learning for Virtual
Compound Optimization},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {12},
pages = {3079--3085},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00298},
doi = {10.1021/ACS.JCIM.7B00298},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TurkMRF17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TurupcuO17,
author = {Ayseg{\"{u}}l Turupcu and
Chris Oostenbrink},
title = {Modeling of Oligosaccharides within Glycoproteins from Free-Energy
Landscapes},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {9},
pages = {2222--2236},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00351},
doi = {10.1021/ACS.JCIM.7B00351},
timestamp = {Fri, 08 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TurupcuO17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/UeharaT17,
author = {Shota Uehara and
Shigenori Tanaka},
title = {Cosolvent-Based Molecular Dynamics for Ensemble Docking: Practical
Method for Generating Druggable Protein Conformations},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {742--756},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00791},
doi = {10.1021/ACS.JCIM.6B00791},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/UeharaT17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/UnkeM17,
author = {Oliver T. Unke and
Markus Meuwly},
title = {Toolkit for the Construction of Reproducing Kernel-Based Representations
of Data: Application to Multidimensional Potential Energy Surfaces},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {1923--1931},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00090},
doi = {10.1021/ACS.JCIM.7B00090},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/UnkeM17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VarelaCPY17,
author = {Julia Nogueira Varela and
Mar{\'{\i}}a Fernanda Lammoglia Cobo and
Sandip V. Pawar and
Vikramaditya G. Yadav},
title = {Cheminformatic Analysis of Antimalarial Chemical Space Illuminates
Therapeutic Mechanisms and Offers Strategies for Therapy Development},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {9},
pages = {2119--2131},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00072},
doi = {10.1021/ACS.JCIM.7B00072},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/VarelaCPY17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VarugheseHVAS17,
author = {Mary Varughese and
P. Haris and
Mathew K. Varghese and
P. Aparna and
C. Sudarsanakumar},
title = {Experimental Probing and Molecular Dynamics Simulation of the Molecular
Recognition of {DNA} Duplexes by the Flavonoid Luteolin},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {9},
pages = {2237--2249},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00747},
doi = {10.1021/ACS.JCIM.6B00747},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/VarugheseHVAS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VerrasWGGKRPSCG17,
author = {Andreas Verras and
Chris L. Waller and
Peter Gedeck and
Darren V. S. Green and
Thierry Kogej and
Anandkumar Raichurkar and
Manoranjan Panda and
Anang A. Shelat and
Julie Clark and
R. Kiplin Guy and
George Papadatos and
Jeremy N. Burrows},
title = {Shared Consensus Machine Learning Models for Predicting Blood Stage
Malaria Inhibition},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {3},
pages = {445--453},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00572},
doi = {10.1021/ACS.JCIM.6B00572},
timestamp = {Sat, 05 Sep 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/VerrasWGGKRPSCG17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VisiniAAR17,
author = {Ricardo Visini and
Josep Ar{\'{u}}s{-}Pous and
Mahendra Awale and
Jean{-}Louis Reymond},
title = {Virtual Exploration of the Ring Systems Chemical Universe},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {11},
pages = {2707--2718},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00457},
doi = {10.1021/ACS.JCIM.7B00457},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/VisiniAAR17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VisiniAR17,
author = {Ricardo Visini and
Mahendra Awale and
Jean{-}Louis Reymond},
title = {Fragment Database {FDB-17}},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {700--709},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00020},
doi = {10.1021/ACS.JCIM.7B00020},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VisiniAR17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VistoliMTP17,
author = {Giulio Vistoli and
Angelica Mazzolari and
Bernard Testa and
Alessandro Pedretti},
title = {Binding Space Concept: {A} New Approach To Enhance the Reliability
of Docking Scores and Its Application to Predicting Butyrylcholinesterase
Hydrolytic Activity},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {7},
pages = {1691--1702},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00121},
doi = {10.1021/ACS.JCIM.7B00121},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/VistoliMTP17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WagnerH17,
author = {Arne Wagner and
Hans{-}J{\"{o}}rg Himmel},
title = {\emph{aRMSD}: {A} Comprehensive Tool for Structural Analysis},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {3},
pages = {428--438},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00516},
doi = {10.1021/ACS.JCIM.6B00516},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WagnerH17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WanBSOSBC17,
author = {Shunzhou Wan and
Agastya Bhati and
Sarah Skerratt and
Kiyoyuki Omoto and
Veerabahu Shanmugasundaram and
Sharan K. Bagal and
Peter V. Coveney},
title = {Evaluation and Characterization of Trk Kinase Inhibitors for the Treatment
of Pain: Reliable Binding Affinity Predictions from Theory and Computation},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {897--909},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00780},
doi = {10.1021/ACS.JCIM.6B00780},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WanBSOSBC17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangBLWZL17,
author = {Xin Wang and
Fu{-}Quan Bai and
Yingtao Liu and
Yu Wang and
Hong{-}Xing Zhang and
Zhenyang Lin},
title = {A Computational Way To Achieve More Effective Candidates for Photodynamic
Therapy},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {5},
pages = {1089--1100},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00142},
doi = {10.1021/ACS.JCIM.7B00142},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WangBLWZL17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangLJLSHZBM17,
author = {Meiting Wang and
Pengfei Li and
Xiangyu Jia and
Wei Liu and
Yihan Shao and
Wenxin Hu and
Jun Zheng and
Bernard R. Brooks and
Ye Mei},
title = {Efficient Strategy for the Calculation of Solvation Free Energies
in Water and Chloroform at the Quantum Mechanical/Molecular Mechanical
Level},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {10},
pages = {2476--2489},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00001},
doi = {10.1021/ACS.JCIM.7B00001},
timestamp = {Fri, 08 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WangLJLSHZBM17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangLWHIYZW17,
author = {Yan Wang and
Huang{-}Quan Lin and
Ping Wang and
Jian{-}Shu Hu and
Tsz{-}Ming Ip and
Liu{-}Meng Yang and
Yong{-}Tang Zheng and
David Chi{-}Cheong Wan},
title = {Discovery of a Novel {HIV-1} Integrase/p75 Interacting Inhibitor by
Docking Screening, Biochemical Assay, and in Vitro Studies},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {9},
pages = {2336--2343},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00402},
doi = {10.1021/ACS.JCIM.7B00402},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WangLWHIYZW17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangSWZQ17,
author = {Lina Wang and
Shao{-}Ping Shi and
Ping{-}Ping Wen and
Zhi{-}You Zhou and
Jian{-}Ding Qiu},
title = {Computing Prediction and Functional Analysis of Prokaryotic Propionylation},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {11},
pages = {2896--2904},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00482},
doi = {10.1021/ACS.JCIM.7B00482},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WangSWZQ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WangWX17,
author = {Nanyi Wang and
Lirong Wang and
Xiang{-}Qun Xie},
title = {ProSelection: {A} Novel Algorithm to Select Proper Protein Structure
Subsets for in Silico Target Identification and Drug Discovery Research},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {11},
pages = {2686--2698},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00277},
doi = {10.1021/ACS.JCIM.7B00277},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WangWX17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WarszyckiRMKSRC17,
author = {Dawid Warszycki and
Manuel Rueda and
Stefan Mordalski and
Kurt Kristiansen and
Grzegorz Satala and
Krzysztof Rataj and
Zdzislaw Chilmonczyk and
Ingebrigt Sylte and
Ruben Abagyan and
Andrzej J. Bojarski},
title = {From Homology Models to a Set of Predictive Binding Pockets-a 5-HT\({}_{\mbox{1A}}\)
Receptor Case Study},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {2},
pages = {311--321},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00263},
doi = {10.1021/ACS.JCIM.6B00263},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WarszyckiRMKSRC17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WatanabeWFPOYYNTH17,
author = {Chiduru Watanabe and
Hirofumi Watanabe and
Kaori Fukuzawa and
Lorien J. Parker and
Yoshio Okiyama and
Hitomi Yuki and
Shigeyuki Yokoyama and
Hirofumi Nakano and
Shigenori Tanaka and
Teruki Honma},
title = {Theoretical Analysis of Activity Cliffs among Benzofuranone-Class
Pim1 Inhibitors Using the Fragment Molecular Orbital Method with Molecular
Mechanics Poisson-Boltzmann Surface Area {(FMO+MM-PBSA)} Approach},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {12},
pages = {2996--3010},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00110},
doi = {10.1021/ACS.JCIM.7B00110},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WatanabeWFPOYYNTH17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WiederGPBSAL17,
author = {Marcus Wieder and
Arthur Garon and
Ugo Perricone and
Stefan Boresch and
Thomas Seidel and
Anna Maria Almerico and
Thierry Langer},
title = {Common Hits Approach: Combining Pharmacophore Modeling and Molecular
Dynamics Simulations},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {2},
pages = {365--385},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00674},
doi = {10.1021/ACS.JCIM.6B00674},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WiederGPBSAL17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WitekKBMWR17,
author = {Jagna Witek and
Bettina G. Keller and
Markus Blatter and
Axel Meissner and
Trixie Wagner and
Sereina Riniker},
title = {Correction to Kinetic Models of Cyclosporin {A} in Polar and Apolar
Environments Reveal Multiple Congruent Conformational States},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {9},
pages = {2393},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00502},
doi = {10.1021/ACS.JCIM.7B00502},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WitekKBMWR17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WuLAHCMXFT17,
author = {Leihong Wu and
Zhichao Liu and
Scott M. Auerbach and
Ruili Huang and
Minjun Chen and
Kristin McEuen and
Joshua Xu and
Hong Fang and
Weida Tong},
title = {Integrating Drug's Mode of Action into Quantitative Structure-Activity
Relationships for Improved Prediction of Drug-Induced Liver Injury},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {1000--1006},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00719},
doi = {10.1021/ACS.JCIM.6B00719},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WuLAHCMXFT17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XiaHHWW17,
author = {Jie Xia and
Jui{-}Hua Hsieh and
Huabin Hu and
Song Wu and
Xiang Simon Wang},
title = {The Development of Target-Specific Pose Filter Ensembles To Boost
Ligand Enrichment for Structure-Based Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {6},
pages = {1414--1425},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00749},
doi = {10.1021/ACS.JCIM.6B00749},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/XiaHHWW17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XiaoHSLL17,
author = {Wei Xiao and
Zenghui He and
Meijian Sun and
Shiliang Li and
Honglin Li},
title = {Statistical Analysis, Investigation, and Prediction of the Water Positions
in the Binding Sites of Proteins},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {7},
pages = {1517--1528},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00620},
doi = {10.1021/ACS.JCIM.6B00620},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/XiaoHSLL17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XingLLWXZSJLCJLZ17,
author = {Jing Xing and
Wenchao Lu and
Rongfeng Liu and
Yulan Wang and
Yiqian Xie and
Hao Zhang and
Zhe Shi and
Hao Jiang and
Yu{-}Chih Liu and
Kaixian Chen and
Hualiang Jiang and
Cheng Luo and
Mingyue Zheng},
title = {Machine-Learning-Assisted Approach for Discovering Novel Inhibitors
Targeting Bromodomain-Containing Protein 4},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {7},
pages = {1677--1690},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00098},
doi = {10.1021/ACS.JCIM.7B00098},
timestamp = {Fri, 08 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/XingLLWXZSJLCJLZ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XuMLSS17,
author = {Yuting Xu and
Junshui Ma and
Andy Liaw and
Robert P. Sheridan and
Vladimir Svetnik},
title = {Demystifying Multitask Deep Neural Networks for Quantitative Structure-Activity
Relationships},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {10},
pages = {2490--2504},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00087},
doi = {10.1021/ACS.JCIM.7B00087},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/XuMLSS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XuPL17,
author = {Youjun Xu and
Jianfeng Pei and
Luhua Lai},
title = {Deep Learning Based Regression and Multiclass Models for Acute Oral
Toxicity Prediction with Automatic Chemical Feature Extraction},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {11},
pages = {2672--2685},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00244},
doi = {10.1021/ACS.JCIM.7B00244},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/XuPL17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XuSM17,
author = {David Xu and
Yubing Si and
Samy O. Meroueh},
title = {A Computational Investigation of Small-Molecule Engagement of Hot
Spots at Protein-Protein Interaction Interfaces},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {9},
pages = {2250--2272},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00181},
doi = {10.1021/ACS.JCIM.7B00181},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/XuSM17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YanWSZJ17,
author = {Yuna Yan and
Weijun Wang and
Zhaoxi Sun and
John Z. H. Zhang and
Changge Ji},
title = {Protein-Ligand Empirical Interaction Components for Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {1793--1806},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00017},
doi = {10.1021/ACS.JCIM.7B00017},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YanWSZJ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YanYJZ17,
author = {Yuna Yan and
Maoyou Yang and
Chang G. Ji and
John Z. H. Zhang},
title = {Interaction Entropy for Computational Alanine Scanning},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {5},
pages = {1112--1122},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00734},
doi = {10.1021/ACS.JCIM.6B00734},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YanYJZ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YaoLW17,
author = {Jianzhuang Yao and
Haixia Luo and
Xia Wang},
title = {Understanding the Catalytic Mechanism and the Substrate Specificity
of an Engineered Gluten Hydrolase by {QM/MM} Molecular Dynamics and
Free Energy Simulations},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {5},
pages = {1179--1186},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00167},
doi = {10.1021/ACS.JCIM.7B00167},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YaoLW17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YeQLLC17,
author = {Wei Ye and
Tianle Qian and
Hao Liu and
Ray Luo and
Hai{-}Feng Chen},
title = {Allosteric Autoinhibition Pathway in Transcription Factor {ERG:} Dynamics
Network and Mutant Experimental Evaluations},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {5},
pages = {1153--1165},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00073},
doi = {10.1021/ACS.JCIM.7B00073},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YeQLLC17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Yoshida17,
author = {Norio Yoshida},
title = {Role of Solvation in Drug Design as Revealed by the Statistical Mechanics
Integral Equation Theory of Liquids},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {11},
pages = {2646--2656},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00389},
doi = {10.1021/ACS.JCIM.7B00389},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Yoshida17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YuanJNLHBLTLTKM17,
author = {William Yuan and
Dadi Jiang and
Dhanya K. Nambiar and
Lydia P. Liew and
Michael P. Hay and
Joshua Bloomstein and
Peter Lu and
Brandon Turner and
Quynh{-}Thu Le and
Robert Tibshirani and
Purvesh Khatri and
Mark G. Moloney and
Albert C. Koong},
title = {Chemical Space Mimicry for Drug Discovery},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {875--882},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00754},
doi = {10.1021/ACS.JCIM.6B00754},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YuanJNLHBLTLTKM17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZaharievSGWD17,
author = {Federico Zahariev and
Nuwan De Silva and
Mark S. Gordon and
Theresa L. Windus and
Marilu Dick{-}Perez},
title = {ParFit: {A} Python-Based Object-Oriented Program for Fitting Molecular
Mechanics Parameters to ab Initio Data},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {3},
pages = {391--396},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00654},
doi = {10.1021/ACS.JCIM.6B00654},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZaharievSGWD17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZalloumZ17,
author = {Waleed A. Zalloum and
Hiba M. Zalloum},
title = {Exploring the Active Center of the LSD1/CoREST Complex by Molecular
Dynamics Simulation Utilizing Its Co-crystallized Co-factor Tetrahydrofolate
as a Probe},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {12},
pages = {3022--3031},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00256},
doi = {10.1021/ACS.JCIM.7B00256},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZalloumZ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZangMWJACK17,
author = {Qingda Zang and
Kamel Mansouri and
Antony J. Williams and
Richard S. Judson and
David G. Allen and
Warren M. Casey and
Nicole C. Kleinstreuer},
title = {In Silico Prediction of Physicochemical Properties of Environmental
Chemicals Using Molecular Fingerprints and Machine Learning},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {1},
pages = {36--49},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00625},
doi = {10.1021/ACS.JCIM.6B00625},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZangMWJACK17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZanziW17,
author = {Antonella Zanzi and
Clemens Wittwehr},
title = {Searching Online Chemical Data Repositories via the ChemAgora Portal},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {12},
pages = {2905--2910},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00086},
doi = {10.1021/ACS.JCIM.7B00086},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZanziW17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZgarbovaJLCSO17,
author = {Marie Zgarbov{\'{a}} and
Petr Jurecka and
Filip Lankas and
Thomas E. Cheatham III and
Jir{\'{\i}} Sponer and
Michal Otyepka},
title = {Influence of {BII} Backbone Substates on {DNA} Twist: {A} Unified
View and Comparison of Simulation and Experiment for All 136 Distinct
Tetranucleotide Sequences},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {2},
pages = {275--287},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00621},
doi = {10.1021/ACS.JCIM.6B00621},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZgarbovaJLCSO17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangBGRGCYX17,
author = {Yuezhou Zhang and
Alexandre Borrel and
Leo Ghemtio and
Leslie Regad and
Gustav Boije af Genn{\"{a}}s and
Anne{-}Claude Camproux and
Jari Yli{-}Kauhaluoma and
Henri Xhaard},
title = {Structural Isosteres of Phosphate Groups in the Protein Data Bank},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {3},
pages = {499--516},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00519},
doi = {10.1021/ACS.JCIM.6B00519},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangBGRGCYX17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangCZX17,
author = {Yuwei Zhang and
Zexing Cao and
John Zenghui Zhang and
Fei Xia},
title = {Performance Comparison of Systematic Methods for Rigorous Definition
of Coarse-Grained Sites of Large Biomolecules},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {2},
pages = {214--222},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00683},
doi = {10.1021/ACS.JCIM.6B00683},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangCZX17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangFHWLZWL17,
author = {Chen Zhang and
Ling{-}Jun Feng and
Yi{-}You Huang and
Deyan Wu and
Zhe Li and
Qian Zhou and
Yinuo Wu and
Hai{-}Bin Luo},
title = {Discovery of Novel Phosphodiesterase-2A Inhibitors by Structure-Based
Virtual Screening, Structural Optimization, and Bioassay},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {2},
pages = {355--364},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00551},
doi = {10.1021/ACS.JCIM.6B00551},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangFHWLZWL17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangJSMKPSS17,
author = {Liying Zhang and
Kjell Johnson and
Jeremy Starr and
Jared Milbank and
Andrew M. Kuhn and
Christopher Poss and
Robert V. Stanton and
Veerabahu Shanmugasundaram},
title = {Novel Methods for Prioritizing "Close-In" Analogs from Structure-Activity
Relationship Matrices},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {7},
pages = {1667--1676},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00055},
doi = {10.1021/ACS.JCIM.7B00055},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangJSMKPSS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangJYCY17,
author = {Haiyang Zhang and
Yang Jiang and
Hai Yan and
Ziheng Cui and
Chunhua Yin},
title = {Comparative Assessment of Computational Methods for Free Energy Calculations
of Ionic Hydration},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {11},
pages = {2763--2775},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00485},
doi = {10.1021/ACS.JCIM.7B00485},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangJYCY17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangPL17,
author = {Weilin Zhang and
Jianfeng Pei and
Luhua Lai},
title = {Computational Multitarget Drug Design},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {3},
pages = {403--412},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00491},
doi = {10.1021/ACS.JCIM.6B00491},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangPL17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangPL17a,
author = {Weilin Zhang and
Jianfeng Pei and
Luhua Lai},
title = {Statistical Analysis and Prediction of Covalent Ligand Targeted Cysteine
Residues},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {6},
pages = {1453--1460},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00163},
doi = {10.1021/ACS.JCIM.7B00163},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangPL17a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangS17,
author = {Yi{-}Ze Zhang and
Hong{-}Bin Shen},
title = {Signal-3L 2.0: {A} Hierarchical Mixture Model for Enhancing Protein
Signal Peptide Prediction by Incorporating Residue-Domain Cross-Level
Features},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {4},
pages = {988--999},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00484},
doi = {10.1021/ACS.JCIM.6B00484},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangS17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangSPHP17,
author = {Tingting Zhang and
Gaurav Sharma and
Thomas J. Paul and
Zachary Hoffmann and
Rajeev Prabhakar},
title = {Effects of Ligand Environment in Zr(IV) Assisted Peptide Hydrolysis},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {5},
pages = {1079--1088},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00781},
doi = {10.1021/ACS.JCIM.6B00781},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangSPHP17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangTLLHYLLZ17,
author = {Tingting Zhang and
Yuan{-}xin Tian and
Zhonghuang Li and
Siming Liu and
Xiang Hu and
Zichao Yang and
Xiaotong Ling and
Shuwen Liu and
Jiajie Zhang},
title = {Molecular Dynamics Study to Investigate the Dimeric Structure of the
Full-Length {\(\alpha\)}-Synuclein in Aqueous Solution},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {9},
pages = {2281--2293},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00210},
doi = {10.1021/ACS.JCIM.7B00210},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangTLLHYLLZ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangWZZZZCLT17,
author = {Yanmin Zhang and
Lu Wang and
Qing Zhang and
Gaoyuan Zhu and
Zhimin Zhang and
Xiang Zhou and
Yadong Chen and
Tao Lu and
Weifang Tang},
title = {Potent Pan-Raf and Receptor Tyrosine Kinase Inhibitors Based on a
Cyclopropyl Formamide Fragment Overcome Resistance},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {6},
pages = {1439--1452},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00795},
doi = {10.1021/ACS.JCIM.6B00795},
timestamp = {Fri, 08 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangWZZZZCLT17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangXSZ17,
author = {Qian Zhang and
Zhijian Xu and
Jiye Shi and
Weiliang Zhu},
title = {Underestimated Halogen Bonds Forming with Protein Backbone in Protein
Data Bank},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {7},
pages = {1529--1534},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00235},
doi = {10.1021/ACS.JCIM.7B00235},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangXSZ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangXZ17,
author = {Qian Zhang and
Zhijian Xu and
Weiliang Zhu},
title = {The Underestimated Halogen Bonds Forming with Protein Side Chains
in Drug Discovery and Design},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {1},
pages = {22--26},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.6b00628},
doi = {10.1021/ACS.JCIM.6B00628},
timestamp = {Tue, 08 Sep 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangXZ17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhengXWTJLXWL17,
author = {Suqing Zheng and
Shaofang Xu and
Guitao Wang and
Qing Tang and
Xiaonan Jiang and
Zhanting Li and
Yong Xu and
Renxiao Wang and
Fu Lin},
title = {Proposed Hydrogen-Bonding Index of Donor or Acceptor Reflecting Its
Intrinsic Contribution to Hydrogen-Bonding Strength},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {7},
pages = {1535--1547},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00022},
doi = {10.1021/ACS.JCIM.7B00022},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhengXWTJLXWL17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhouHCWW17,
author = {Jingwei Zhou and
Yue Huang and
Chunyan Cheng and
Kai Wang and
Ruibo Wu},
title = {Intrinsic Dynamics of the Binding Rail and Its Allosteric Effect in
the Class {I} Histone Deacetylases},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {9},
pages = {2309--2320},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00251},
doi = {10.1021/ACS.JCIM.7B00251},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhouHCWW17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZolghadrD17,
author = {Amin Reza Zolghadr and
Maryam Heydari Dokoohaki},
title = {How Does the P7C3-Series of Neuroprotective Small Molecules Prevent
Membrane Disruption?},
journal = {J. Chem. Inf. Model.},
volume = {57},
number = {8},
pages = {2009--2019},
year = {2017},
url = {https://doi.org/10.1021/acs.jcim.7b00151},
doi = {10.1021/ACS.JCIM.7B00151},
timestamp = {Mon, 28 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZolghadrD17.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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