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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, 05 Aug 2024 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 = {Sun, 04 Aug 2024 01:00:00 +0200}, 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 = {Tue, 16 Jul 2024 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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