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@article{DBLP:journals/jcisd/AlexanderTW15,
author = {David L. J. Alexander and
Alexander Tropsha and
David A. Winkler},
title = {Beware of \emph{R}\({}^{\mbox{2}}\): Simple, Unambiguous Assessment
of the Prediction Accuracy of {QSAR} and {QSPR} Models},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {7},
pages = {1316--1322},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00206},
doi = {10.1021/ACS.JCIM.5B00206},
timestamp = {Tue, 18 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AlexanderTW15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Alvarez-MorenoGLMPB15,
author = {M. {\'{A}}lvarez{-}Moreno and
Coen de Graaf and
N. L{\'{o}}pez and
Feliu Maseras and
Josep M. Poblet and
Carles Bo},
title = {Managing the Computational Chemistry Big Data Problem: The ioChem-BD
Platform},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {1},
pages = {95--103},
year = {2015},
url = {https://doi.org/10.1021/ci500593j},
doi = {10.1021/CI500593J},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Alvarez-MorenoGLMPB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AnighoroSHBNBR15,
author = {Andrew Anighoro and
Dagmar Stumpfe and
Kathrin Heikamp and
Kristin Beebe and
Leonard M. Neckers and
J{\"{u}}rgen Bajorath and
Giulio Rastelli},
title = {Computational Polypharmacology Analysis of the Heat Shock Protein
90 Interactome},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {3},
pages = {676--686},
year = {2015},
url = {https://doi.org/10.1021/ci5006959},
doi = {10.1021/CI5006959},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AnighoroSHBNBR15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Avgy-DavidS15,
author = {Hannah H. Avgy{-}David and
Hanoch Senderowitz},
title = {Toward Focusing Conformational Ensembles on Bioactive Conformations:
{A} Molecular Mechanics/Quantum Mechanics Study},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {10},
pages = {2154--2167},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00259},
doi = {10.1021/ACS.JCIM.5B00259},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Avgy-DavidS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/AwaleR15,
author = {Mahendra Awale and
Jean{-}Louis Reymond},
title = {Similarity Mapplet: Interactive Visualization of the Directory of
Useful Decoys and ChEMBL in High Dimensional Chemical Spaces},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {8},
pages = {1509--1516},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00182},
doi = {10.1021/ACS.JCIM.5B00182},
timestamp = {Fri, 27 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/AwaleR15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BaiLGJWL15,
author = {Fang Bai and
Sha Liao and
Junfeng Gu and
Hualiang Jiang and
Xicheng Wang and
Honglin Li},
title = {An Accurate Metalloprotein-Specific Scoring Function and Molecular
Docking Program Devised by a Dynamic Sampling and Iteration Optimization
Strategy},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {4},
pages = {833--847},
year = {2015},
url = {https://doi.org/10.1021/ci500647f},
doi = {10.1021/CI500647F},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BaiLGJWL15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BalferB15,
author = {Jenny Balfer and
J{\"{u}}rgen Bajorath},
title = {Visualization and Interpretation of Support Vector Machine Activity
Predictions},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {6},
pages = {1136--1147},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00175},
doi = {10.1021/ACS.JCIM.5B00175},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BalferB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BarakatATRTH15,
author = {Khaled H. Barakat and
Anwar Anwar{-}Mohamed and
Jack A. Tuszynski and
Morris J. Robins and
D. Lorne Tyrrell and
Michael Houghton},
title = {A Refined Model of the {HCV} {NS5A} Protein Bound to Daclatasvir Explains
Drug-Resistant Mutations and Activity against Divergent Genotypes},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {2},
pages = {362--373},
year = {2015},
url = {https://doi.org/10.1021/ci400631n},
doi = {10.1021/CI400631N},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BarakatATRTH15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BartuziKM15,
author = {Damian Bartuzi and
Agnieszka A. Kaczor and
Dariusz Matosiuk},
title = {Activation and Allosteric Modulation of Human {\(\mu\)} Opioid Receptor
in Molecular Dynamics},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {11},
pages = {2421--2434},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00280},
doi = {10.1021/ACS.JCIM.5B00280},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BartuziKM15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BasantGS15,
author = {Nikita Basant and
Shikha Gupta and
Kunwar P. Singh},
title = {Predicting Toxicities of Diverse Chemical Pesticides in Multiple Avian
Species Using Tree-Based {QSAR} Approaches for Regulatory Purposes},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {7},
pages = {1337--1348},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00139},
doi = {10.1021/ACS.JCIM.5B00139},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BasantGS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BaydenMJL15,
author = {Alexander S. Bayden and
Demetri T. Moustakas and
Diane Joseph{-}McCarthy and
Michelle L. Lamb},
title = {Evaluating Free Energies of Binding and Conservation of Crystallographic
Waters Using {SZMAP}},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {8},
pages = {1552--1565},
year = {2015},
url = {https://doi.org/10.1021/ci500746d},
doi = {10.1021/CI500746D},
timestamp = {Fri, 22 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BaydenMJL15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BianchiZ15,
author = {Caterina Bianchi and
Ronen Zangi},
title = {Molecular Dynamics Study of the Recognition of Dimethylated CpG Sites
by {MBD1} Protein},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {3},
pages = {636--644},
year = {2015},
url = {https://doi.org/10.1021/ci500657d},
doi = {10.1021/CI500657D},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BianchiZ15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BietzR15,
author = {Stefan Bietz and
Matthias Rarey},
title = {{ASCONA:} Rapid Detection and Alignment of Protein Binding Site Conformations},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {8},
pages = {1747--1756},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00210},
doi = {10.1021/ACS.JCIM.5B00210},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BietzR15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BietzSHR15,
author = {Stefan Bietz and
Karen T. Schomburg and
Matthias Hilbig and
Matthias Rarey},
title = {Discriminative Chemical Patterns: Automatic and Interactive Design},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {8},
pages = {1535--1546},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00323},
doi = {10.1021/ACS.JCIM.5B00323},
timestamp = {Wed, 10 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BietzSHR15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BisignanoBSMLFR15,
author = {Paola Bisignano and
Neil T. Burford and
Yi Shang and
Brennica Marlow and
Kathryn E. Livingston and
Abigail M. Fenton and
Kristin Rockwell and
Lauren Budenholzer and
John R. Traynor and
Samuel W. Gerritz and
Andrew Alt and
Marta Filizola},
title = {Ligand-Based Discovery of a New Scaffold for Allosteric Modulation
of the {\(\mu\)}-Opioid Receptor},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {9},
pages = {1836--1843},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00388},
doi = {10.1021/ACS.JCIM.5B00388},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BisignanoBSMLFR15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BorrelRXPC15,
author = {Alexandre Borrel and
Leslie Regad and
Henri Xhaard and
Michel Petitjean and
Anne{-}Claude Camproux},
title = {PockDrug: {A} Model for Predicting Pocket Druggability That Overcomes
Pocket Estimation Uncertainties},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {4},
pages = {882--895},
year = {2015},
url = {https://doi.org/10.1021/ci5006004},
doi = {10.1021/CI5006004},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/BorrelRXPC15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BortolatoDWM15,
author = {Andrea Bortolato and
Francesca Deflorian and
Dahlia R. Weiss and
Jonathan S. Mason},
title = {Decoding the Role of Water Dynamics in Ligand-Protein Unbinding: CRF\({}_{\mbox{1}}\)R
as a Test Case},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {9},
pages = {1857--1866},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00440},
doi = {10.1021/ACS.JCIM.5B00440},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BortolatoDWM15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Botello-SmithL15,
author = {Wesley M. Botello{-}Smith and
Ray Luo},
title = {Applications of {MMPBSA} to Membrane Proteins {I:} Efficient Numerical
Solutions of Periodic Poisson-Boltzmann Equation},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {10},
pages = {2187--2199},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00341},
doi = {10.1021/ACS.JCIM.5B00341},
timestamp = {Mon, 24 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Botello-SmithL15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BovignyTLMP15,
author = {Christophe Bovigny and
Giorgio Tam{\`{o}} and
Thomas Lemmin and
Nicolas Ma{\"{\i}}no and
Matteo Dal Peraro},
title = {\emph{LipidBuilder: } {A} Framework To Build Realistic Models for
Biological Membranes},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {12},
pages = {2491--2499},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00501},
doi = {10.1021/ACS.JCIM.5B00501},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BovignyTLMP15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BrinkAEK15,
author = {Tim ten Brink and
Clementine Aguirre and
Thomas E. Exner and
Isabelle Krimm},
title = {Performance of Protein-Ligand Docking with Simulated Chemical Shift
Perturbations},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {2},
pages = {275--283},
year = {2015},
url = {https://doi.org/10.1021/ci500446s},
doi = {10.1021/CI500446S},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BrinkAEK15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BuonfiglioEVHVB15,
author = {Rosa Buonfiglio and
Ola Engkvist and
P{\'{e}}ter L. V{\'{a}}rkonyi and
Astrid Henz and
Elisabet Vikeved and
Anders Backlund and
Thierry Kogej},
title = {Investigating Pharmacological Similarity by Charting Chemical Space},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {11},
pages = {2375--2390},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00375},
doi = {10.1021/ACS.JCIM.5B00375},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BuonfiglioEVHVB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/BurdenW15,
author = {Frank R. Burden and
David A. Winkler},
title = {Relevance Vector Machines: Sparse Classification Methods for {QSAR}},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {8},
pages = {1529--1534},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00261},
doi = {10.1021/ACS.JCIM.5B00261},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/BurdenW15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Camacho-Mendoza15,
author = {Rosa L. Camacho{-}Mendoza and
Evelin Guti{\'{e}}rrez{-}Moreno and
Edmundo Guzm{\'{a}}n{-}Perc{\'{a}}stegui and
Eliazar Aquino{-}Torres and
Juli{\'{a}}n Cruz{-}Borbolla and
Jos{\'{e}} A. Rodr{\'{\i}}guez{-}{\'{A}}vila and
Jos{\'{e}} G. Alvarado{-}Rodr{\'{\i}}guez and
Oscar Olvera{-}Neria and
Pandiyan Thangarasu and
Jos{\'{e}} L. Medina{-}Franco},
title = {Density Functional Theory and Electrochemical Studies: Structure-Efficiency
Relationship on Corrosion Inhibition},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {11},
pages = {2391--2402},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00385},
doi = {10.1021/ACS.JCIM.5B00385},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Camacho-Mendoza15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CaoWH15,
author = {Ran Cao and
Yanli Wang and
Niu Huang},
title = {Discovery of 2-Acylaminothiophene-3-Carboxamides as Multitarget Inhibitors
for {BCR-ABL} Kinase and Microtubules},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {11},
pages = {2435--2442},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00540},
doi = {10.1021/ACS.JCIM.5B00540},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CaoWH15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CapoferriLRM15,
author = {Luigi Capoferri and
Alessio Lodola and
Silvia Rivara and
Marco Mor},
title = {Quantum Mechanics/Molecular Mechanics Modeling of Covalent Addition
between EGFR-Cysteine 797 and \emph{N}-(4-Anilinoquinazolin-6-yl)
Acrylamide},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {3},
pages = {589--599},
year = {2015},
url = {https://doi.org/10.1021/ci500720e},
doi = {10.1021/CI500720E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CapoferriLRM15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CarvalhedaCB15,
author = {Catarina A. Carvalheda and
Sara R. R. Campos and
Ant{\'{o}}nio M. Baptista},
title = {The Effect of Membrane Environment on Surfactant Protein {C} Stability
Studied by Constant-pH Molecular Dynamics},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {10},
pages = {2206--2217},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00076},
doi = {10.1021/ACS.JCIM.5B00076},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CarvalhedaCB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CarvalhedaCMB15,
author = {Catarina A. Carvalheda and
Sara R. R. Campos and
Miguel Machuqueiro and
Ant{\'{o}}nio M. Baptista},
title = {Correction to "Structural Effects of pH and Deacylation on Surfactant
Protein {C} in an Organic Solvent Mixture: {A} Constant-pH {MD} Study"},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {1},
pages = {206},
year = {2015},
url = {https://doi.org/10.1021/ci5007454},
doi = {10.1021/CI5007454},
timestamp = {Fri, 09 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CarvalhedaCMB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CarvalhoS15,
author = {Alexandra T. P. Carvalho and
Marcel Swart},
title = {Correction for Electronic Structure Investigation and Parametrization
of Biologically Relevant Iron-Sulfur Clusters},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {7},
pages = {1508},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00390},
doi = {10.1021/ACS.JCIM.5B00390},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CarvalhoS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Castillo-Gonzalez15,
author = {Daimel Castillo{-}Gonz{\'{a}}lez and
Jean{-}Louis Mergny and
Aurore De Rache and
Gisselle P{\'{e}}rez{-}Machado and
Miguel {\'{A}}ngel Cabrera{-}P{\'{e}}rez and
Orazio Nicolotti and
Antonellina Introcaso and
Giuseppe Felice Mangiatordi and
Aurore Gu{\'{e}}din and
Anne Bourdoncle and
Teresa M. Garrigues and
Federico Pallard{\'{o}} and
M. Nat{\'{a}}lia Dias Soeiro Cordeiro and
Cesar Paz{-}y{-}Mi{\~{n}}o and
Eduardo Tejera and
Fernanda Borges and
Maykel Cruz{-}Monteagudo},
title = {Harmonization of {QSAR} Best Practices and Molecular Docking Provides
an Efficient Virtual Screening Tool for Discovering New G-Quadruplex
Ligands},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {10},
pages = {2094--2110},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00415},
doi = {10.1021/ACS.JCIM.5B00415},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Castillo-Gonzalez15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CauFMIBL15,
author = {Ylenia Cau and
Annarita Fiorillo and
Mattia Mori and
Andrea Ilari and
Maurizio Botta and
Marco Lalle},
title = {Molecular Dynamics Simulations and Structural Analysis of \emph{Giardia
duodenalis} 14-3-3 Protein-Protein Interactions},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {12},
pages = {2611--2622},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00452},
doi = {10.1021/ACS.JCIM.5B00452},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CauFMIBL15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChartierN15,
author = {Matthieu Chartier and
Rafael Najmanovich},
title = {Detection of Binding Site Molecular Interaction Field Similarities},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {8},
pages = {1600--1615},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00333},
doi = {10.1021/ACS.JCIM.5B00333},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChartierN15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChenWZZZ15,
author = {Jianzhong Chen and
Xingyu Wang and
Tong Zhu and
Qinggang Zhang and
John Z. H. Zhang},
title = {A Comparative Insight into Amprenavir Resistance of Mutations V32I,
G48V, I50V, I54V, and {I84V} in {HIV-1} Protease Based on Thermodynamic
Integration and {MM-PBSA} Methods},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {9},
pages = {1903--1913},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00173},
doi = {10.1021/ACS.JCIM.5B00173},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChenWZZZ15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChengCKHY15,
author = {I{-}Chung Cheng and
Ya{-}Jyun Chen and
Chia{-}Wei Ku and
Yu{-}Wen Huang and
Chia{-}Ning Yang},
title = {Structural and Dynamic Characterization of Mutated Keap1 for Varied
Affinity toward Nrf2: {A} Molecular Dynamics Simulation Study},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {10},
pages = {2178--2186},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00300},
doi = {10.1021/ACS.JCIM.5B00300},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChengCKHY15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChevillardK15,
author = {Florent Chevillard and
Peter Kolb},
title = {{SCUBIDOO:} {A} Large yet Screenable and Easily Searchable Database
of Computationally Created Chemical Compounds Optimized toward High
Likelihood of Synthetic Tractability},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {9},
pages = {1824--1835},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00203},
doi = {10.1021/ACS.JCIM.5B00203},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ChevillardK15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ChoudhuryPS15,
author = {Chinmayee Choudhury and
U. Deva Priyakumar and
G. Narahari Sastry},
title = {Dynamics Based Pharmacophore Models for Screening Potential Inhibitors
of Mycobacterial Cyclopropane Synthase},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {4},
pages = {848--860},
year = {2015},
url = {https://doi.org/10.1021/ci500737b},
doi = {10.1021/CI500737B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ChoudhuryPS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ClarkDCMGFRE15,
author = {Alex M. Clark and
Krishna Dole and
Anna Coulon{-}Spektor and
Andrew M. McNutt and
George Grass and
Joel S. Freundlich and
Robert C. Reynolds and
Sean Ekins},
title = {Open Source Bayesian Models. 1. Application to ADME/Tox and Drug Discovery
Datasets},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {6},
pages = {1231--1245},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00143},
doi = {10.1021/ACS.JCIM.5B00143},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ClarkDCMGFRE15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ClarkE15,
author = {Alex M. Clark and
Sean Ekins},
title = {Open Source Bayesian Models. 2. Mining a "Big Dataset" To Create and
Validate Models with ChEMBL},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {6},
pages = {1246--1260},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00144},
doi = {10.1021/ACS.JCIM.5B00144},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ClarkE15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Cortes-CirianoB15,
author = {Isidro Cortes{-}Ciriano and
Andreas Bender and
Th{\'{e}}r{\`{e}}se E. Malliavin},
title = {Comparing the Influence of Simulated Experimental Errors on 12 Machine
Learning Algorithms in Bioactivity Modeling Using 12 Diverse Data
Sets},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {7},
pages = {1413--1425},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00101},
doi = {10.1021/ACS.JCIM.5B00101},
timestamp = {Tue, 31 Aug 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Cortes-CirianoB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Cortes-CirianoB15a,
author = {Isidro Cortes{-}Ciriano and
Andreas Bender},
title = {Improved Chemical Structure-Activity Modeling Through Data Augmentation},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {12},
pages = {2682--2692},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00570},
doi = {10.1021/ACS.JCIM.5B00570},
timestamp = {Tue, 31 Aug 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Cortes-CirianoB15a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CruzS15,
author = {Carlos H. B. da Cruz and
Gustavo de M. Seabra},
title = {{QM/MM} Simulations of Amyloid-{\(\beta\)} 42 Degradation by {IDE}
in the Presence and Absence of {ATP}},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {1},
pages = {72--83},
year = {2015},
url = {https://doi.org/10.1021/ci500544c},
doi = {10.1021/CI500544C},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/CruzS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/CuiWLCWZX15,
author = {Lu Cui and
Yu Wang and
Zhihong Liu and
Hongzhuan Chen and
Hao Wang and
Xinxin Zhou and
Jun Xu},
title = {Discovering New Acetylcholinesterase Inhibitors by Mining the \emph{Buzhongyiqi}
Decoction Recipe Data},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {11},
pages = {2455--2463},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00449},
doi = {10.1021/ACS.JCIM.5B00449},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/CuiWLCWZX15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DanielBPDB15,
author = {Lukas Daniel and
Tomas Buryska and
Zbynek Prokop and
Jir{\'{\i}} Damborsk{\'{y}} and
Jan Brezovsky},
title = {Mechanism-Based Discovery of Novel Substrates of Haloalkane Dehalogenases
Using \emph{in Silico} Screening},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {1},
pages = {54--62},
year = {2015},
url = {https://doi.org/10.1021/ci500486y},
doi = {10.1021/CI500486Y},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/DanielBPDB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DayCBFWTW15,
author = {Aileen E. Day and
Simon J. Coles and
Colin L. Bird and
Jeremy G. Frey and
Richard J. Whitby and
Valery Tkachenko and
Antony J. Williams},
title = {ChemTrove: Enabling a Generic {ELN} To Support Chemistry through the
Use of Transferable Plug-ins and Online Data Sources},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {3},
pages = {501--509},
year = {2015},
url = {https://doi.org/10.1021/ci5005948},
doi = {10.1021/CI5005948},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DayCBFWTW15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DegacWH15,
author = {Jennifer Degac and
Uwe Winter and
Volkhard Helms},
title = {Graph-Based Clustering of Predicted Ligand-Binding Pockets on Protein
Surfaces},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {9},
pages = {1944--1952},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00045},
doi = {10.1021/ACS.JCIM.5B00045},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DegacWH15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DominguezFCCPPSBCVS15,
author = {Jos{\'{e}} L. Dom{\'{\i}}nguez and
Fernando Fern{\'{a}}ndez{-}Nieto and
Marian Castro and
Marco Catto and
M. Rita Paleo and
Silvia Porto and
Francisco Javier Sardina and
Jos{\'{e}} M. Brea and
Angelo Carotti and
M. Carmen Villaverde and
Fredy Sussman},
title = {Computer-Aided Structure-Based Design of Multitarget Leads for Alzheimer's
Disease},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {1},
pages = {135--148},
year = {2015},
url = {https://doi.org/10.1021/ci500555g},
doi = {10.1021/CI500555G},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DominguezFCCPPSBCVS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DuesburyH015,
author = {Edmund Duesbury and
John D. Holliday and
Peter Willett},
title = {Maximum Common Substructure-Based Data Fusion in Similarity Searching},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {2},
pages = {222--230},
year = {2015},
url = {https://doi.org/10.1021/ci5005702},
doi = {10.1021/CI5005702},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DuesburyH015.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DuffyODMOS15,
author = {Fergal J. Duffy and
Darragh O'Donovan and
Marc Devocelle and
Niamh Moran and
David J. O'Connell and
Denis C. Shields},
title = {Virtual Screening Using Combinatorial Cyclic Peptide Libraries Reveals
Protein Interfaces Readily Targetable by Cyclic Peptides},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {3},
pages = {600--613},
year = {2015},
url = {https://doi.org/10.1021/ci500431q},
doi = {10.1021/CI500431Q},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DuffyODMOS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/DurrantCMOMKA15,
author = {Jacob D. Durrant and
Kathryn E. Carlson and
Teresa A. Martin and
Tavina L. Offutt and
Christopher G. Mayne and
John A. Katzenellenbogen and
Rommie E. Amaro},
title = {Neural-Network Scoring Functions Identify Structurally Novel Estrogen-Receptor
Ligands},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {9},
pages = {1953--1961},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00241},
doi = {10.1021/ACS.JCIM.5B00241},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/DurrantCMOMKA15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ElstnerS15,
author = {M. Elstner and
A. Schiller},
title = {Playing Tic-Tac-Toe with a Sugar-Based Molecular Computer},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {8},
pages = {1547--1551},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00324},
doi = {10.1021/ACS.JCIM.5B00324},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ElstnerS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/EnglertK15,
author = {P{\'{e}}ter Englert and
P{\'{e}}ter Kov{\'{a}}cs},
title = {Efficient Heuristics for Maximum Common Substructure Search},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {5},
pages = {941--955},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00036},
doi = {10.1021/ACS.JCIM.5B00036},
timestamp = {Mon, 24 Jul 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/EnglertK15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FangLLPLYHLLD15,
author = {Jiansong Fang and
Yongjie Li and
Rui Liu and
Xiaocong Pang and
Chao Li and
Ranyao Yang and
Yangyang He and
Wenwen Lian and
Ai{-}lin Liu and
Guan{-}hua Du},
title = {Discovery of Multitarget-Directed Ligands against Alzheimer's Disease
through Systematic Prediction of Chemical-Protein Interactions},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {1},
pages = {149--164},
year = {2015},
url = {https://doi.org/10.1021/ci500574n},
doi = {10.1021/CI500574N},
timestamp = {Thu, 21 Mar 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FangLLPLYHLLD15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FaziTBBSGMB15,
author = {Roberta Fazi and
Cristina Tintori and
Annalaura Brai and
Lorenzo Botta and
Manikandan Selvaraj and
Anna Garbelli and
Giovanni Maga and
Maurizio Botta},
title = {Homology Model-Based Virtual Screening for the Identification of Human
Helicase {DDX3} Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {11},
pages = {2443--2454},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00419},
doi = {10.1021/ACS.JCIM.5B00419},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FaziTBBSGMB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FeliksF15,
author = {Mikolaj Feliks and
Martin J. Field},
title = {\emph{Pcetk}: {A} pDynamo-based Toolkit for Protonation State Calculations
in Proteins},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {10},
pages = {2288--2296},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00262},
doi = {10.1021/ACS.JCIM.5B00262},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FeliksF15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FengPXYYBX15,
author = {Zhiwei Feng and
Larry V. Pearce and
Xiaomeng Xu and
Xiaole Yang and
Peng Yang and
Peter M. Blumberg and
Xiang{-}Qun Xie},
title = {Structural Insight into Tetrameric hTRPV1 from Homology Modeling,
Molecular Docking, Molecular Dynamics Simulation, Virtual Screening,
and Bioassay Validations},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {3},
pages = {572--588},
year = {2015},
url = {https://doi.org/10.1021/ci5007189},
doi = {10.1021/CI5007189},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FengPXYYBX15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FernandezSB15,
author = {Michael Fern{\'{a}}ndez and
Hongqing Shi and
Amanda S. Barnard},
title = {Quantitative Structure-Property Relationship Modeling of Electronic
Properties of Graphene Using Atomic Radial Distribution Function Scores},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {12},
pages = {2500--2506},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00456},
doi = {10.1021/ACS.JCIM.5B00456},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FernandezSB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FerruzHMF15,
author = {Noelia Ferruz and
Matthew J. Harvey and
Jordi Mestres and
Gianni De Fabritiis},
title = {Insights from Fragment Hit Binding Assays by Molecular Simulations},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {10},
pages = {2200--2205},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00453},
doi = {10.1021/ACS.JCIM.5B00453},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FerruzHMF15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FirthABB15,
author = {Nicholas C. Firth and
Butrus Atrash and
Nathan Brown and
Julian Blagg},
title = {MOARF, an Integrated Workflow for Multiobjective Optimization: Implementation,
Synthesis, and Biological Evaluation},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {6},
pages = {1169--1180},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00073},
doi = {10.1021/ACS.JCIM.5B00073},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FirthABB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FoscatoDJ15,
author = {Marco Foscato and
Robert J. Deeth and
Vidar R. Jensen},
title = {Integration of Ligand Field Molecular Mechanics in Tinker},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {6},
pages = {1282--1290},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00098},
doi = {10.1021/ACS.JCIM.5B00098},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FoscatoDJ15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FoscatoHODJ15,
author = {Marco Foscato and
Benjamin J. Houghton and
Giovanni Occhipinti and
Robert J. Deeth and
Vidar R. Jensen},
title = {Ring Closure To Form Metal Chelates in 3D Fragment-Based de Novo Design},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {9},
pages = {1844--1856},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00424},
doi = {10.1021/ACS.JCIM.5B00424},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FoscatoHODJ15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FourchesPT15,
author = {Denis Fourches and
Regina Politi and
Alexander Tropsha},
title = {Target-Specific Native/Decoy Pose Classifier Improves the Accuracy
of Ligand Ranking in the {CSAR} 2013 Benchmark},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {1},
pages = {63--71},
year = {2015},
url = {https://doi.org/10.1021/ci500519w},
doi = {10.1021/CI500519W},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/FourchesPT15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FraczkiewiczLGK15,
author = {Robert Fraczkiewicz and
Mario Lobell and
Andreas H. G{\"{o}}ller and
Ursula Krenz and
Rolf Schoenneis and
Robert D. Clark and
Alexander Hillisch},
title = {Best of Both Worlds: Combining Pharma Data and State of the Art Modeling
Technology To Improve \emph{in Silico} p\emph{K}\({}_{\mbox{a}}\)
Prediction},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {2},
pages = {389--397},
year = {2015},
url = {https://doi.org/10.1021/ci500585w},
doi = {10.1021/CI500585W},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FraczkiewiczLGK15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/FuchsWWL15,
author = {Julian E. Fuchs and
Bernd Wellenzohn and
Nils Weskamp and
Klaus R. Liedl},
title = {Matched Peptides: Tuning Matched Molecular Pair Analysis for Biopharmaceutical
Applications},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {11},
pages = {2315--2323},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00476},
doi = {10.1021/ACS.JCIM.5B00476},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/FuchsWWL15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Galat15,
author = {Andrzej Galat},
title = {Multidimensional Drift of Sequence Attributes and Functional Profiles
in the Superfamily of the Three-Finger Proteins and Their Structural
Homologues},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {9},
pages = {2026--2041},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00322},
doi = {10.1021/ACS.JCIM.5B00322},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Galat15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GaoTWWV15,
author = {Cen Gao and
Nels Thorsteinson and
Ian A. Watson and
Ji{-}Bo Wang and
Michal Vieth},
title = {Knowledge-Based Strategy to Improve Ligand Pose Prediction Accuracy
for Lead Optimization},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {7},
pages = {1460--1468},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00186},
doi = {10.1021/ACS.JCIM.5B00186},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GaoTWWV15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GardinerG15,
author = {Eleanor J. Gardiner and
Valerie J. Gillet},
title = {Perspectives on Knowledge Discovery Algorithms Recently Introduced
in Chemoinformatics: Rough Set Theory, Association Rule Mining, Emerging
Patterns, and Formal Concept Analysis},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {9},
pages = {1781--1803},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00198},
doi = {10.1021/ACS.JCIM.5B00198},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GardinerG15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GargEM15,
author = {Ankita Garg and
Catherine G. Enright and
Michael G. Madden},
title = {Improving Spectral Library Search by Redefining Similarity Measures},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {5},
pages = {963--971},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00077},
doi = {10.1021/ACS.JCIM.5B00077},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GargEM15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GasparBMHV15,
author = {H{\'{e}}l{\'{e}}na A. Gaspar and
Igor I. Baskin and
Gilles Marcou and
Dragos Horvath and
Alexandre Varnek},
title = {Chemical Data Visualization and Analysis with Incremental Generative
Topographic Mapping: Big Data Challenge},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {1},
pages = {84--94},
year = {2015},
url = {https://doi.org/10.1021/ci500575y},
doi = {10.1021/CI500575Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GasparBMHV15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GasparBMHV15a,
author = {H{\'{e}}l{\'{e}}na A. Gaspar and
Igor I. Baskin and
Gilles Marcou and
Dragos Horvath and
Alexandre Varnek},
title = {Stargate {GTM:} Bridging Descriptor and Activity Spaces},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {11},
pages = {2403--2410},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00398},
doi = {10.1021/ACS.JCIM.5B00398},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GasparBMHV15a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GaudreaultN15,
author = {Francis Gaudreault and
Rafael J. Najmanovich},
title = {FlexAID: Revisiting Docking on Non-Native-Complex Structures},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {7},
pages = {1323--1336},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00078},
doi = {10.1021/ACS.JCIM.5B00078},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GaudreaultN15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GedeckLSRDJBVFL15,
author = {Peter Gedeck and
Yipin Lu and
Suzanne Skolnik and
Stephane Rodde and
Gavin Dollinger and
Weiping Jia and
Giuliano Berellini and
Riccardo Vianello and
Bernard Faller and
Franco Lombardo},
title = {Benefit of Retraining p\emph{K}\({}_{\mbox{a}}\) Models Studied Using
Internally Measured Data},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {7},
pages = {1449--1459},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00172},
doi = {10.1021/ACS.JCIM.5B00172},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/GedeckLSRDJBVFL15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GeidlVBPIJAK15,
author = {Stanislav Geidl and
Radka Svobodov{\'{a}} Varekov{\'{a}} and
Veronika Bendov{\'{a}} and
Luk{\'{a}}s Petrusek and
Crina{-}Maria Ionescu and
Zdenek Jurka and
Ruben Abagyan and
Jaroslav Koca},
title = {How Does the Methodology of 3D Structure Preparation Influence the
Quality of p\emph{K}\({}_{\mbox{a}}\) Prediction?},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {6},
pages = {1088--1097},
year = {2015},
url = {https://doi.org/10.1021/ci500758w},
doi = {10.1021/CI500758W},
timestamp = {Thu, 23 Sep 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GeidlVBPIJAK15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GraziosoSCMDAC15,
author = {Giovanni Grazioso and
Jacopo Sgrignani and
Romina Capelli and
Carlo Matera and
Clelia Dallanoce and
Marco De Amici and
Andrea Cavalli},
title = {Allosteric Modulation of Alpha7 Nicotinic Receptors: Mechanistic Insight
through Metadynamics and Essential Dynamics},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {12},
pages = {2528--2539},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00459},
doi = {10.1021/ACS.JCIM.5B00459},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GraziosoSCMDAC15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/GuoDLT15,
author = {Fei Guo and
Yijie Ding and
Zhao Li and
Jijun Tang},
title = {Identification of Protein-Protein Interactions by Detecting Correlated
Mutation at the Interface},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {9},
pages = {2042--2049},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00320},
doi = {10.1021/ACS.JCIM.5B00320},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/GuoDLT15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HaDOBHBN15,
author = {Helen Ha and
Bikash Debnath and
Srinivas Odde and
Tim Bensman and
Henry Ho and
Paul M. Beringer and
Nouri Neamati},
title = {Discovery of Novel {CXCR2} Inhibitors Using Ligand-Based Pharmacophore
Models},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {8},
pages = {1720--1738},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00181},
doi = {10.1021/ACS.JCIM.5B00181},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HaDOBHBN15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HamdallaRGM15,
author = {Mai Hamdalla and
Sanguthevar Rajasekaran and
David F. Grant and
Ion I. Mandoiu},
title = {Metabolic Pathway Predictions for Metabolomics: {A} Molecular Structure
Matching Approach},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {3},
pages = {709--718},
year = {2015},
url = {https://doi.org/10.1021/ci500517v},
doi = {10.1021/CI500517V},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HamdallaRGM15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HarisVHS15,
author = {P. Haris and
Mary Varughese and
M. Haridas and
C. Sudarsanakumar},
title = {Energetics, Thermodynamics, and Molecular Recognition of Piperine
with {DNA}},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {12},
pages = {2644--2656},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00514},
doi = {10.1021/ACS.JCIM.5B00514},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HarisVHS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HarveyF15,
author = {Matt J. Harvey and
Gianni De Fabritiis},
title = {AceCloud: Molecular Dynamics Simulations in the Cloud},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {5},
pages = {909--914},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00086},
doi = {10.1021/ACS.JCIM.5B00086},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HarveyF15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HeCAWSY15,
author = {Chunyan He and
Jingfei Chen and
Liaoyuan An and
Yefei Wang and
Zhiyu Shu and
Lishan Yao},
title = {Carboxyl-Peptide Plane Stacking Is Important for Stabilization of
Buried {E305} of \emph{Trichoderma reesei} Cel5A},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {1},
pages = {104--113},
year = {2015},
url = {https://doi.org/10.1021/ci500610m},
doi = {10.1021/CI500610M},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HeCAWSY15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Herrero-ZazoSHM15,
author = {Mar{\'{\i}}a Herrero{-}Zazo and
Isabel Segura{-}Bedmar and
Janna Hastings and
Paloma Mart{\'{\i}}nez},
title = {{DINTO:} Using {OWL} Ontologies and {SWRL} Rules to Infer Drug-Drug
Interactions and Their Mechanisms},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {8},
pages = {1698--1707},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00119},
doi = {10.1021/ACS.JCIM.5B00119},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Herrero-ZazoSHM15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HilbigR15,
author = {Matthias Hilbig and
Matthias Rarey},
title = {{MONA} 2: {A} Light Cheminformatics Platform for Interactive Compound
Library Processing},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {10},
pages = {2071--2078},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00292},
doi = {10.1021/ACS.JCIM.5B00292},
timestamp = {Wed, 10 Apr 2024 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HilbigR15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HollidayS015,
author = {John D. Holliday and
Nor Sani and
Peter Willett},
title = {Calculation of Substructural Analysis Weights Using a Genetic Algorithm},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {2},
pages = {214--221},
year = {2015},
url = {https://doi.org/10.1021/ci500540s},
doi = {10.1021/CI500540S},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HollidayS015.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HouDLZLXF15,
author = {Xuben Hou and
Jintong Du and
Renshuai Liu and
Yi Zhou and
Minyong Li and
Wenfang Xu and
Hao Fang},
title = {Enhancing the Sensitivity of Pharmacophore-Based Virtual Screening
by Incorporating Customized {ZBG} Features: {A} Case Study Using Histone
Deacetylase 8},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {4},
pages = {861--871},
year = {2015},
url = {https://doi.org/10.1021/ci500762z},
doi = {10.1021/CI500762Z},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HouDLZLXF15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HouLYSF15,
author = {Xuben Hou and
Kangshuai Li and
Xiao Yu and
Jin{-}peng Sun and
Hao Fang},
title = {Protein Flexibility in Docking-Based Virtual Screening: Discovery
of Novel Lymphoid-Specific Tyrosine Phosphatase Inhibitors Using Multiple
Crystal Structures},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {9},
pages = {1973--1983},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00344},
doi = {10.1021/ACS.JCIM.5B00344},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HouLYSF15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HuangBWK15,
author = {Wenjuan Huang and
Nikolay Blinov and
David S. Wishart and
Andriy Kovalenko},
title = {Role of Water in Ligand Binding to Maltose-Binding Protein: Insight
from a New Docking Protocol Based on the 3D-RISM-KH Molecular Theory
of Solvation},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {2},
pages = {317--328},
year = {2015},
url = {https://doi.org/10.1021/ci500520q},
doi = {10.1021/CI500520Q},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/HuangBWK15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/HusbyBKAC15,
author = {Jarmila Husby and
Giovanni Bottegoni and
Irina Kufareva and
Ruben Abagyan and
Andrea Cavalli},
title = {Structure-Based Predictions of Activity Cliffs},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {5},
pages = {1062--1076},
year = {2015},
url = {https://doi.org/10.1021/ci500742b},
doi = {10.1021/CI500742B},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/HusbyBKAC15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/IbrahimBDVB15,
author = {Tamer M. Ibrahim and
Matthias R. Bauer and
Alexander D{\"{o}}rr and
Erdem Veyisoglu and
Frank M. Boeckler},
title = {pROC-Chemotype Plots Enhance the Interpretability of Benchmarking
Results in Structure-Based Virtual Screening},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {11},
pages = {2297--2307},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00475},
doi = {10.1021/ACS.JCIM.5B00475},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/IbrahimBDVB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/IkramDMZPMRLNRA15,
author = {Nur Kusaira Khairul Ikram and
Jacob D. Durrant and
Muchtaridi Muchtaridi and
Ayunni Salihah Zalaludin and
Neny Purwitasari and
Nornisah Mohamed and
Aisyah Saad Abdul Rahim and
Chan Kit Lam and
Yahaya M. Normi and
Noorsaadah Abdul Rahman and
Rommie E. Amaro and
Habibah A. Wahab},
title = {A Virtual Screening Approach For Identifying Plants with Anti {H5N1}
Neuraminidase Activity},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {2},
pages = {308--316},
year = {2015},
url = {https://doi.org/10.1021/ci500405g},
doi = {10.1021/CI500405G},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/IkramDMZPMRLNRA15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/IwataSMKY15,
author = {Hiroaki Iwata and
Ryusuke Sawada and
Sayaka Mizutani and
Masaaki Kotera and
Yoshihiro Yamanishi},
title = {Large-Scale Prediction of Beneficial Drug Combinations Using Drug
Efficacy and Target Profiles},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {12},
pages = {2705--2716},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00444},
doi = {10.1021/ACS.JCIM.5B00444},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/IwataSMKY15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/IwataSMY15,
author = {Hiroaki Iwata and
Ryusuke Sawada and
Sayaka Mizutani and
Yoshihiro Yamanishi},
title = {Systematic Drug Repositioning for a Wide Range of Diseases with Integrative
Analyses of Phenotypic and Molecular Data},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {2},
pages = {446--459},
year = {2015},
url = {https://doi.org/10.1021/ci500670q},
doi = {10.1021/CI500670Q},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/IwataSMY15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JalemKNK15,
author = {Randy Jalem and
Mayumi Kimura and
Masanobu Nakayama and
Toshihiro Kasuga},
title = {Informatics-Aided Density Functional Theory Study on the Li Ion Transport
of Tavorite-Type LiMTO\({}_{\mbox{4}}\)F (M\({}^{\mbox{3+}}\)-T\({}^{\mbox{5+}}\),
M\({}^{\mbox{2+}}\)-T\({}^{\mbox{6+}}\))},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {6},
pages = {1158--1168},
year = {2015},
url = {https://doi.org/10.1021/ci500752n},
doi = {10.1021/CI500752N},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/JalemKNK15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JezierskaP15,
author = {Aneta Jezierska and
Jaroslaw J. Panek},
title = {"Zwitterionic Proton Sponge" Hydrogen Bonding Investigations on the
Basis of Car-Parrinello Molecular Dynamics},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {6},
pages = {1148--1157},
year = {2015},
url = {https://doi.org/10.1021/ci500560g},
doi = {10.1021/CI500560G},
timestamp = {Fri, 09 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/JezierskaP15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/JiangZFT15,
author = {Yang Jiang and
Haiyang Zhang and
Wei Feng and
Tianwei Tan},
title = {Refined Dummy Atom Model of Mg\({}^{\mbox{2+}}\) by Simple Parameter
Screening Strategy with Revised Experimental Solvation Free Energy},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {12},
pages = {2575--2586},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00286},
doi = {10.1021/ACS.JCIM.5B00286},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/JiangZFT15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KelleyBWM15,
author = {Brian P. Kelley and
Scott P. Brown and
Gregory L. Warren and
Steven W. Muchmore},
title = {{POSIT:} Flexible Shape-Guided Docking For Pose Prediction},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {8},
pages = {1771--1780},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00142},
doi = {10.1021/ACS.JCIM.5B00142},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KelleyBWM15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KhedkarC15,
author = {Vijay M. Khedkar and
Evans C. Coutinho},
title = {CoRILISA: {A} Local Similarity Based Receptor Dependent {QSAR} Method},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {1},
pages = {194--205},
year = {2015},
url = {https://doi.org/10.1021/ci5006367},
doi = {10.1021/CI5006367},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KhedkarC15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KhuntaweeWRWH15,
author = {Wasinee Khuntawee and
Peter Wolschann and
Thanyada Rungrotmongkol and
Jirasak Wong{-}ekkabut and
Supot Hannongbua},
title = {Molecular Dynamics Simulations of the Interaction of Beta Cyclodextrin
with a Lipid Bilayer},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {9},
pages = {1894--1902},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00152},
doi = {10.1021/ACS.JCIM.5B00152},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KhuntaweeWRWH15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KoncMSLWBJ15,
author = {Janez Konc and
Benjamin T. Miller and
Tanja Stular and
Samo Lesnik and
H. Lee Woodcock III and
Bernard R. Brooks and
Dusanka Janezic},
title = {ProBiS-CHARMMing: Web Interface for Prediction and Optimization of
Ligands in Protein Binding Sites},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {11},
pages = {2308--2314},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00534},
doi = {10.1021/ACS.JCIM.5B00534},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KoncMSLWBJ15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KooistraLEG15,
author = {Albert J. Kooistra and
Rob Leurs and
Iwan J. P. de Esch and
Chris de Graaf},
title = {Structure-Based Prediction of G-Protein-Coupled Receptor Ligand Function:
{A} {\(\beta\)}-Adrenoceptor Case Study},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {5},
pages = {1045--1061},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00066},
doi = {10.1021/ACS.JCIM.5B00066},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KooistraLEG15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KozicVSRATJ15,
author = {Mara Kozic and
Damir Vukicevic and
Juraj Simunic and
Tomislav Roncevic and
Nikolinka Antcheva and
Alessandro Tossi and
Davor Juretic},
title = {Predicting the Minimal Inhibitory Concentration for Antimicrobial
Peptides with Rana-Box Domain},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {10},
pages = {2275--2287},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00161},
doi = {10.1021/ACS.JCIM.5B00161},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KozicVSRATJ15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KramerFL15,
author = {Christian Kramer and
Julian E. Fuchs and
Klaus R. Liedl},
title = {Strong Nonadditivity as a Key Structure-Activity Relationship Feature:
Distinguishing Structural Changes from Assay Artifacts},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {3},
pages = {483--494},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00018},
doi = {10.1021/ACS.JCIM.5B00018},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KramerFL15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KrotzkyGEK15,
author = {Timo Krotzky and
Christian Grunwald and
Ute Egerland and
Gerhard Klebe},
title = {Large-Scale Mining for Similar Protein Binding Pockets: With {RAPMAD}
Retrieval on the Fly Becomes Real},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {1},
pages = {165--179},
year = {2015},
url = {https://doi.org/10.1021/ci5005898},
doi = {10.1021/CI5005898},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KrotzkyGEK15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KrullKEK15,
author = {Florian Krull and
Gerrit Korff and
Nadia Elghobashi{-}Meinhardt and
Ernst{-}Walter Knapp},
title = {ProPairs: {A} Data Set for Protein-Protein Docking},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {7},
pages = {1495--1507},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00082},
doi = {10.1021/ACS.JCIM.5B00082},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KrullKEK15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KrupaMJLCL15,
author = {Pawel Krupa and
Magdalena A. Mozolewska and
Keehyoung Joo and
Jooyoung Lee and
Cezary Czaplewski and
Adam Liwo},
title = {Prediction of Protein Structure by Template-Based Modeling Combined
with the {UNRES} Force Field},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {6},
pages = {1271--1281},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00117},
doi = {10.1021/ACS.JCIM.5B00117},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KrupaMJLCL15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KuangZWLGW15,
author = {Ming Kuang and
Jingwei Zhou and
Laiyou Wang and
Zhihong Liu and
Jiao Guo and
Ruibo Wu},
title = {Binding Kinetics versus Affinities in {BRD4} Inhibition},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {9},
pages = {1926--1935},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00265},
doi = {10.1021/ACS.JCIM.5B00265},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/KuangZWLGW15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/KurczykWMKBP15,
author = {Agata Kurczyk and
Dawid Warszycki and
Robert Musiol and
Rafal Kafel and
Andrzej J. Bojarski and
Jaroslaw Polanski},
title = {Ligand-Based Virtual Screening in a Search for Novel Anti-HIV-1 Chemotypes},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {10},
pages = {2168--2177},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00295},
doi = {10.1021/ACS.JCIM.5B00295},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/KurczykWMKBP15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LagardeZM15,
author = {Nathalie Lagarde and
Jean{-}Fran{\c{c}}ois Zagury and
Matthieu Mont{\`{e}}s},
title = {Benchmarking Data Sets for the Evaluation of Virtual Ligand Screening
Methods: Review and Perspectives},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {7},
pages = {1297--1307},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00090},
doi = {10.1021/ACS.JCIM.5B00090},
timestamp = {Thu, 12 Nov 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LagardeZM15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LakkarajuYRHFDM15,
author = {Sirish Kaushik Lakkaraju and
Wenbo Yu and
E. Prabhu Raman and
Alena V. Hershfeld and
Lei Fang and
Deepak Deshpande and
Alexander D. MacKerell Jr.},
title = {Mapping Functional Group Free Energy Patterns at Protein Occluded
Sites: Nuclear Receptors and G-Protein Coupled Receptors},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {3},
pages = {700--708},
year = {2015},
url = {https://doi.org/10.1021/ci500729k},
doi = {10.1021/CI500729K},
timestamp = {Wed, 09 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LakkarajuYRHFDM15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LesnikSBKGJK15,
author = {Samo Lesnik and
Tanja Stular and
Boris Brus and
Damijan Knez and
Stanislav Gobec and
Dusanka Janezic and
Janez Konc},
title = {LiSiCA: {A} Software for Ligand-Based Virtual Screening and Its Application
for the Discovery of Butyrylcholinesterase Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {8},
pages = {1521--1528},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00136},
doi = {10.1021/ACS.JCIM.5B00136},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LesnikSBKGJK15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LethRJO15,
author = {Rasmus Leth and
Patrik Rydberg and
Flemming Steen J{\o}rgensen and
Lars Olsen},
title = {Density Functional Theory Study on the Formation of Reactive Benzoquinone
Imines by Hydrogen Abstraction},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {3},
pages = {660--666},
year = {2015},
url = {https://doi.org/10.1021/ci500653b},
doi = {10.1021/CI500653B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LethRJO15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiADHW15,
author = {Nan Li and
Richard I. Ainsworth and
Bo Ding and
Tingjun Hou and
Wei Wang},
title = {Using Hierarchical Virtual Screening To Combat Drug Resistance of
the {HIV-1} Protease},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {7},
pages = {1400--1412},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00056},
doi = {10.1021/ACS.JCIM.5B00056},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiADHW15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiKGCT15,
author = {Quanjie Li and
Soo{-}Kyung Kim and
William A. Goddard III and
Guangju Chen and
Hongwei Tan},
title = {Predicted Structures for Kappa Opioid G-Protein Coupled Receptor Bound
to Selective Agonists},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {3},
pages = {614--627},
year = {2015},
url = {https://doi.org/10.1021/ci500523z},
doi = {10.1021/CI500523Z},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiKGCT15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiLNWNJYLX15,
author = {Shuyan Li and
Jiazhong Li and
Lulu Ning and
Shaopeng Wang and
Yuzhen Niu and
Nengzhi Jin and
Xiaojun Yao and
Huanxiang Liu and
Lili Xi},
title = {In Silico Identification of Protein S-Palmitoylation Sites and Their
Involvement in Human Inherited Disease},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {9},
pages = {2015--2025},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00276},
doi = {10.1021/ACS.JCIM.5B00276},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiLNWNJYLX15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LianLGZF15,
author = {Peng Lian and
LinLang Li and
Chuanrong Geng and
Xuechu Zhen and
Wei Fu},
title = {Higher-Affinity Agonists of 5-HT\({}_{\mbox{1A}}\)R Discovered through
Tuning the Binding-Site Flexibility},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {8},
pages = {1616--1627},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00164},
doi = {10.1021/ACS.JCIM.5B00164},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LianLGZF15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LinderWZNS15,
author = {Tobias Linder and
Shizhen Wang and
Eva{-}Maria Zangerl{-}Plessl and
Colin G. Nichols and
Anna Stary{-}Weinzinger},
title = {Molecular Dynamics Simulations of KirBac1.1 Mutants Reveal Global
Gating Changes of Kir Channels},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {4},
pages = {814--822},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00010},
doi = {10.1021/ACS.JCIM.5B00010},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LinderWZNS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LindhSSZSBK15,
author = {Martin Lindh and
Fredrik Svensson and
Wesley Schaal and
Jin Zhang and
Christian Sk{\"{o}}ld and
Peter Brandt and
Anders Karl{\'{e}}n},
title = {Toward a Benchmarking Data Set Able to Evaluate Ligand- and Structure-based
Virtual Screening Using Public {HTS} Data},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {2},
pages = {343--353},
year = {2015},
url = {https://doi.org/10.1021/ci5005465},
doi = {10.1021/CI5005465},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LindhSSZSBK15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuA15,
author = {Tianyun Liu and
Russ B. Altman},
title = {Relating Essential Proteins to Drug Side-Effects Using Canonical Component
Analysis: {A} Structure-Based Approach},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {7},
pages = {1483--1494},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00030},
doi = {10.1021/ACS.JCIM.5B00030},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiuA15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuSW15,
author = {Ruifeng Liu and
Patric Schyman and
Anders Wallqvist},
title = {Critically Assessing the Predictive Power of {QSAR} Models for Human
Liver Microsomal Stability},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {8},
pages = {1566--1575},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00255},
doi = {10.1021/ACS.JCIM.5B00255},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiuSW15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuVJK15,
author = {Nan Liu and
Jeffrey R. Van Voorst and
John B. Johnston and
Leslie A. Kuhn},
title = {CholMine: Determinants and Prediction of Cholesterol and Cholate Binding
Across Nonhomologous Protein Structures},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {4},
pages = {747--759},
year = {2015},
url = {https://doi.org/10.1021/ci5006542},
doi = {10.1021/CI5006542},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiuVJK15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuW15,
author = {Jie Liu and
Renxiao Wang},
title = {Classification of Current Scoring Functions},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {3},
pages = {475--482},
year = {2015},
url = {https://doi.org/10.1021/ci500731a},
doi = {10.1021/CI500731A},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LiuW15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LiuWM15,
author = {Shuai Liu and
Lingle Wang and
David L. Mobley},
title = {Is Ring Breaking Feasible in Relative Binding Free Energy Calculations?},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {4},
pages = {727--735},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00057},
doi = {10.1021/ACS.JCIM.5B00057},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LiuWM15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LizanaJD15,
author = {Ignacio Lizana and
Gonzalo A. Ja{\~{n}}a and
Eduardo J. Delgado},
title = {New Insights on the Reaction Pathway Leading to Lactyl-ThDP: {A} Theoretical
Approach},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {8},
pages = {1640--1644},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00197},
doi = {10.1021/ACS.JCIM.5B00197},
timestamp = {Thu, 23 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/LizanaJD15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LizunovGZZ15,
author = {A. Y. Lizunov and
A. L. Gonchar and
Natalia Zaitseva and
Viktor Zosimov},
title = {Accounting for Intraligand Interactions in Flexible Ligand Docking
with a PMF-Based Scoring Function},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {10},
pages = {2121--2137},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00158},
doi = {10.1021/ACS.JCIM.5B00158},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LizunovGZZ15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LoefflerMW15,
author = {Hannes H. Loeffler and
Julien Michel and
Christopher J. Woods},
title = {FESetup: Automating Setup for Alchemical Free Energy Simulations},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {12},
pages = {2485--2490},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00368},
doi = {10.1021/ACS.JCIM.5B00368},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LoefflerMW15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/LucasGBG15,
author = {Xavier Lucas and
Bj{\"{o}}rn A. Gr{\"{u}}ning and
Stefan Bleher and
Stefan G{\"{u}}nther},
title = {The Purchasable Chemical Space: {A} Detailed Picture},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {5},
pages = {915--924},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00116},
doi = {10.1021/ACS.JCIM.5B00116},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/LucasGBG15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MaSLDS15,
author = {Junshui Ma and
Robert P. Sheridan and
Andy Liaw and
George E. Dahl and
Vladimir Svetnik},
title = {Deep Neural Nets as a Method for Quantitative Structure-Activity Relationships},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {2},
pages = {263--274},
year = {2015},
url = {https://doi.org/10.1021/ci500747n},
doi = {10.1021/CI500747N},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MaSLDS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MaciejewskiWGL15,
author = {Mateusz Maciejewski and
Anne Mai Wassermann and
Meir Glick and
Eugen Lounkine},
title = {Experimental Design Strategy: Weak Reinforcement Leads to Increased
Hit Rates and Enhanced Chemical Diversity},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {5},
pages = {956--962},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00054},
doi = {10.1021/ACS.JCIM.5B00054},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MaciejewskiWGL15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MacomberMHM15,
author = {Lee Macomber and
Mona S. Minkara and
Robert P. Hausinger and
Kenneth M. Merz Jr.},
title = {Reduction of Urease Activity by Interaction with the Flap Covering
the Active Site},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {2},
pages = {354--361},
year = {2015},
url = {https://doi.org/10.1021/ci500562t},
doi = {10.1021/CI500562T},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MacomberMHM15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MarcouSLLHRV15,
author = {Gilles Marcou and
Jo{\~{a}}o Aires{-}de{-}Sousa and
Diogo A. R. S. Latino and
Aur{\'{e}}lie de Luca and
Dragos Horvath and
V. Rietsch and
Alexandre Varnek},
title = {Expert System for Predicting Reaction Conditions: The Michael Reaction
Case},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {2},
pages = {239--250},
year = {2015},
url = {https://doi.org/10.1021/ci500698a},
doi = {10.1021/CI500698A},
timestamp = {Mon, 22 Mar 2021 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MarcouSLLHRV15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Mendez-LucioKGB15,
author = {Oscar M{\'{e}}ndez{-}Lucio and
Albert J. Kooistra and
Chris de Graaf and
Andreas Bender and
Jos{\'{e}} L. Medina{-}Franco},
title = {Analyzing Multitarget Activity Landscapes Using Protein-Ligand Interaction
Fingerprints: Interaction Cliffs},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {2},
pages = {251--262},
year = {2015},
url = {https://doi.org/10.1021/ci500721x},
doi = {10.1021/CI500721X},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Mendez-LucioKGB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Merz15,
author = {Kenneth M. Merz Jr.},
title = {Introducing the Review Manuscript Type},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {7},
pages = {1291},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00406},
doi = {10.1021/ACS.JCIM.5B00406},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Merz15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MerzRTW15,
author = {Kenneth M. Merz Jr. and
Matthias Rarey and
Alexander Tropsha and
Habibah A. Wahab},
title = {Letter from the Editors},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {4},
pages = {719--720},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00180},
doi = {10.1021/ACS.JCIM.5B00180},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MerzRTW15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MetivierLBPCKGN15,
author = {Jean{-}Philippe M{\'{e}}tivier and
Alban Lepailleur and
Aleksey Buzmakov and
Guillaume Poezevara and
Bruno Cr{\'{e}}milleux and
Sergei O. Kuznetsov and
J{\'{e}}r{\'{e}}mie Le Goff and
Amedeo Napoli and
Ronan Bureau and
Bertrand Cuissart},
title = {Discovering Structural Alerts for Mutagenicity Using Stable Emerging
Molecular Patterns},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {5},
pages = {925--940},
year = {2015},
url = {https://doi.org/10.1021/ci500611v},
doi = {10.1021/CI500611V},
timestamp = {Thu, 10 Aug 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MetivierLBPCKGN15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MirandaNV15,
author = {Williams E. Miranda and
Sergei Yu Noskov and
Pedro A. Valiente},
title = {Improving the {LIE} Method for Binding Free Energy Calculations of
Protein-Ligand Complexes},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {9},
pages = {1867--1877},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00012},
doi = {10.1021/ACS.JCIM.5B00012},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MirandaNV15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Mitrasinovic15,
author = {Petar M. Mitrasinovic},
title = {Sequence-Dependent Binding of Flavonoids to Duplex {DNA}},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {2},
pages = {421--433},
year = {2015},
url = {https://doi.org/10.1021/ci5006965},
doi = {10.1021/CI5006965},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Mitrasinovic15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MoghadamAHECS15,
author = {Behrooz Torabi Moghadam and
Jonathan Alvarsson and
Marcus Holm and
Martin Eklund and
Lars Carlsson and
Ola Spjuth},
title = {Scaling Predictive Modeling in Drug Development with Cloud Computing},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {1},
pages = {19--25},
year = {2015},
url = {https://doi.org/10.1021/ci500580y},
doi = {10.1021/CI500580Y},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MoghadamAHECS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MoghadasiMMVVPK15,
author = {Mohammad Moghadasi and
Hanieh Mirzaei and
Artem B. Mamonov and
Pirooz Vakili and
Sandor Vajda and
Ioannis Ch. Paschalidis and
Dima Kozakov},
title = {The Impact of Side-Chain Packing on Protein Docking Refinement},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {4},
pages = {872--881},
year = {2015},
url = {https://doi.org/10.1021/ci500380a},
doi = {10.1021/CI500380A},
timestamp = {Wed, 18 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MoghadasiMMVVPK15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MollicaCPCR15,
author = {Luca Mollica and
Gianluca Conti and
Loredano Pollegioni and
Andrea Cavalli and
Elena Rosini},
title = {Unveiling the Atomic-Level Determinants of Acylase-Ligand Complexes:
An Experimental and Computational Study},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {10},
pages = {2227--2241},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00535},
doi = {10.1021/ACS.JCIM.5B00535},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MollicaCPCR15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MortierNRHDBWMK15,
author = {J{\'{e}}r{\'{e}}mie Mortier and
Elisabeth K. Nyakatura and
Oliver Reimann and
Susanne Huhmann and
Jan O. Daldrop and
Carsten Baldauf and
Gerhard Wolber and
Markus Miettinen and
Beate Koksch},
title = {Coiled-Coils in Phage Display Screening: Insight into Exceptional
Selectivity Provided by Molecular Dynamics},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {3},
pages = {495--500},
year = {2015},
url = {https://doi.org/10.1021/ci500689c},
doi = {10.1021/CI500689C},
timestamp = {Fri, 09 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MortierNRHDBWMK15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MoserWKBAPP15,
author = {Daniel Moser and
Sandra K. Wittmann and
Jan Kramer and
Ren{\'{e}} Bl{\"{o}}cher and
Janosch Achenbach and
Denys Pogoryelov and
Ewgenij Proschak},
title = {{PENG:} {A} Neural Gas-Based Approach for Pharmacophore Elucidation.
Method Design, Validation, and Virtual Screening for Novel Ligands
of {LTA4H}},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {2},
pages = {284--293},
year = {2015},
url = {https://doi.org/10.1021/ci500618u},
doi = {10.1021/CI500618U},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MoserWKBAPP15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MunteanuPFMCM15,
author = {Cristian R. Munteanu and
Ant{\'{o}}nio C{\'{e}}sar Pimenta and
Carlos Fernandez{-}Lozano and
Andr{\'{e}} Melo and
M. N. D. S. Cordeiro and
Irina S. Moreira},
title = {Solvent Accessible Surface Area-Based Hot-Spot Detection Methods for
Protein-Protein and Protein-Nucleic Acid Interfaces},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {5},
pages = {1077--1086},
year = {2015},
url = {https://doi.org/10.1021/ci500760m},
doi = {10.1021/CI500760M},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/MunteanuPFMCM15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/MuralidharanSSS15,
author = {Arumugam Ramachandran Muralidharan and
Chandrabose Selvaraj and
Sanjeev Kumar Singh and
Joen{-}Rong Sheu and
Philip A. Thomas and
Pitchairaj Geraldine},
title = {Structure-Based Virtual Screening and Biological Evaluation of a Calpain
Inhibitor for Prevention of Selenite-Induced Cataractogenesis in an
in Vitro System},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {8},
pages = {1686--1697},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00092},
doi = {10.1021/ACS.JCIM.5B00092},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/MuralidharanSSS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NahumYS15,
author = {Oren E. Nahum and
Abraham Yosipof and
Hanoch Senderowitz},
title = {A Multi-Objective Genetic Algorithm for Outlier Removal},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {12},
pages = {2507--2518},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00515},
doi = {10.1021/ACS.JCIM.5B00515},
timestamp = {Tue, 29 Dec 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NahumYS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NavratilovaPKBO15,
author = {Veronika Navr{\'{a}}tilov{\'{a}} and
Mark{\'{e}}ta Palonc{\'{y}}ov{\'{a}} and
Michaela Kajsov{\'{a}} and
Karel Berka and
Michal Otyepka},
title = {Effect of Cholesterol on the Structure of Membrane-Attached Cytochrome
{P450} 3A4},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {3},
pages = {628--635},
year = {2015},
url = {https://doi.org/10.1021/ci500645k},
doi = {10.1021/CI500645K},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NavratilovaPKBO15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NguyenTFHNL15,
author = {Hung Nguyen and
Tien Tran and
Yoshifumi Fukunishi and
Junichi Higo and
Haruki Nakamura and
Ly Le},
title = {Computational Study of Drug Binding Affinity to Influenza {A} Neuraminidase
Using Smooth Reaction Path Generation {(SRPG)} Method},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {9},
pages = {1936--1943},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00319},
doi = {10.1021/ACS.JCIM.5B00319},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NguyenTFHNL15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NittingerSLR15,
author = {Eva Nittinger and
Nadine Schneider and
Gudrun Lange and
Matthias Rarey},
title = {Evidence of Water Molecules - {A} Statistical Evaluation of Water
Molecules Based on Electron Density},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {4},
pages = {771--783},
year = {2015},
url = {https://doi.org/10.1021/ci500662d},
doi = {10.1021/CI500662D},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NittingerSLR15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/NorrbyGEB15,
author = {Magnus Norrby and
Christoph Grebner and
Joakim Eriksson and
Jonas Bostr{\"{o}}m},
title = {Molecular Rift: Virtual Reality for Drug Designers},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {11},
pages = {2475--2484},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00544},
doi = {10.1021/ACS.JCIM.5B00544},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/NorrbyGEB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OkunoKTSC15,
author = {Tatsuya Okuno and
Koya Kato and
Tomoki P. Terada and
Masaki Sasai and
George Chikenji},
title = {{VS-APPLE:} {A} Virtual Screening Algorithm Using Promiscuous Protein-Ligand
Complexes},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {6},
pages = {1108--1119},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00134},
doi = {10.1021/ACS.JCIM.5B00134},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/OkunoKTSC15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OliveiraGSC15,
author = {Tiago B. Oliveira and
Leonardo Gobbo{-}Neto and
Thomas J. Schmidt and
Fernando B. Da Costa},
title = {Study of Chromatographic Retention of Natural Terpenoids by Chemoinformatic
Tools},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {1},
pages = {26--38},
year = {2015},
url = {https://doi.org/10.1021/ci500581q},
doi = {10.1021/CI500581Q},
timestamp = {Mon, 12 Oct 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/OliveiraGSC15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OmbratoCMM15,
author = {Rosella Ombrato and
Nicola Cazzolla and
Francesca Mancini and
Giorgina Mangano},
title = {Structure-Based Discovery of 1\emph{H}-Indazole-3-carboxamides as
a Novel Structural Class of Human {GSK-3} Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {12},
pages = {2540--2551},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00486},
doi = {10.1021/ACS.JCIM.5B00486},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/OmbratoCMM15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/OnilaBFCMGCE15,
author = {Ionut Onila and
Tim ten Brink and
Kai Fredriksson and
Luca Codutti and
Adam Mazur and
Christian Griesinger and
Teresa Carlomagno and
Thomas E. Exner},
title = {On-the-Fly Integration of Data from a Spin-Diffusion-Based {NMR} Experiment
into Protein-Ligand Docking},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {9},
pages = {1962--1972},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00235},
doi = {10.1021/ACS.JCIM.5B00235},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/OnilaBFCMGCE15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PaladinoMC15,
author = {Antonella Paladino and
Giulia Morra and
Giorgio Colombo},
title = {Structural Stability and Flexibility Direct the Selection of Activating
Mutations in Epidermal Growth Factor Receptor Kinase},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {7},
pages = {1377--1387},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00270},
doi = {10.1021/ACS.JCIM.5B00270},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PaladinoMC15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PanTSKZLLH15,
author = {Peichen Pan and
Sheng Tian and
Huiyong Sun and
Xiaotian Kong and
Wenfang Zhou and
Dan Li and
Youyong Li and
Tingjun Hou},
title = {Identification and Preliminary {SAR} Analysis of Novel Type-I Inhibitors
of {TIE-2} via Structure-Based Virtual Screening and Biological Evaluation
in in vitro Models},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {12},
pages = {2693--2704},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00576},
doi = {10.1021/ACS.JCIM.5B00576},
timestamp = {Mon, 05 Feb 2024 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PanTSKZLLH15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ParkVSCLSB15,
author = {In{-}Hee Park and
John D. Venable and
Caitlin Steckler and
Susan E. Cellitti and
Scott A. Lesley and
Glen Spraggon and
Ansgar Brock},
title = {Estimation of Hydrogen-Exchange Protection Factors from {MD} Simulation
Based on Amide Hydrogen Bonding Analysis},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {9},
pages = {1914--1925},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00185},
doi = {10.1021/ACS.JCIM.5B00185},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ParkVSCLSB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PechlanerO15,
author = {Maria Pechlaner and
Chris Oostenbrink},
title = {Multiple Binding Poses in the Hydrophobic Cavity of Bee Odorant Binding
Protein AmelOBP14},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {12},
pages = {2633--2643},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00673},
doi = {10.1021/ACS.JCIM.5B00673},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PechlanerO15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Perez-NuenoSKR15,
author = {Violeta I. P{\'{e}}rez{-}Nueno and
Michel Souchet and
Arnaud Sinan Karaboga and
David W. Ritchie},
title = {{GESSE:} Predicting Drug Side Effects from Drug-Target Relationships},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {9},
pages = {1804--1823},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00120},
doi = {10.1021/ACS.JCIM.5B00120},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Perez-NuenoSKR15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PerryXWLYSLF15,
author = {Samuel R. Perry and
Weijun Xu and
Anna Wirija and
Junxian Lim and
Mei{-}Kwan Yau and
Martin J. Stoermer and
Andrew J. Lucke and
David P. Fairlie},
title = {Three Homology Models of {PAR2} Derived from Different Templates:
Application to Antagonist Discovery},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {6},
pages = {1181--1191},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00087},
doi = {10.1021/ACS.JCIM.5B00087},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PerryXWLYSLF15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PerrymanYWEFLFT15,
author = {Alexander L. Perryman and
Weixuan Yu and
Xin Wang and
Sean Ekins and
Stefano Forli and
Shao{-}Gang Li and
Joel S. Freundlich and
Peter J. Tonge and
Arthur J. Olson},
title = {A Virtual Screen Discovers Novel, Fragment-Sized Inhibitors of \emph{Mycobacterium
tuberculosis} InhA},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {3},
pages = {645--659},
year = {2015},
url = {https://doi.org/10.1021/ci500672v},
doi = {10.1021/CI500672V},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PerrymanYWEFLFT15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PirardE15,
author = {Bernard Pirard and
Peter Ertl},
title = {Evaluation of a Semi-Automated Workflow for Fragment Growing},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {1},
pages = {180--193},
year = {2015},
url = {https://doi.org/10.1021/ci5006355},
doi = {10.1021/CI5006355},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PirardE15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PoliGMT15,
author = {Giulio Poli and
Niccol{\`{o}} Giuntini and
Adriano Martinelli and
Tiziano Tuccinardi},
title = {Application of a FLAP-Consensus Docking Mixed Strategy for the Identification
of New Fatty Acid Amide Hydrolase Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {3},
pages = {667--675},
year = {2015},
url = {https://doi.org/10.1021/ci5006806},
doi = {10.1021/CI5006806},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PoliGMT15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PopovG15,
author = {Petr Popov and
Sergei Grudinin},
title = {Knowledge of Native Protein-Protein Interfaces Is Sufficient To Construct
Predictive Models for the Selection of Binding Candidates},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {10},
pages = {2242--2255},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00372},
doi = {10.1021/ACS.JCIM.5B00372},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PopovG15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PottelM15,
author = {Joshua Pottel and
Nicolas Moitessier},
title = {Single-Point Mutation with a Rotamer Library Toolkit: Toward Protein
Engineering},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {12},
pages = {2657--2671},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00525},
doi = {10.1021/ACS.JCIM.5B00525},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PottelM15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PoulsenHWAJATLC15,
author = {Anders Poulsen and
Soo Yei Ho and
Weiling Wang and
Jenefer Alam and
Duraiswamy A. Jeyaraj and
Shi Hua Ang and
Eldwin Sum Wai Tan and
Grace Ruiting Lin and
Vivien Wei Wen Cheong and
Zhiyuan Ke and
May Ann Lee and
Thomas H. Keller},
title = {Pharmacophore Model for Wnt/Porcupine Inhibitors and Its Use in Drug
Design},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {7},
pages = {1435--1448},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00159},
doi = {10.1021/ACS.JCIM.5B00159},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/PoulsenHWAJATLC15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/PushkaranNNGBM15,
author = {Anju C. Pushkaran and
Namrata Nataraj and
Nisha Nair and
Friedrich G{\"{o}}tz and
Raja Biswas and
C. Gopi Mohan},
title = {Understanding the Structure-Function Relationship of Lysozyme Resistance
in \emph{Staphylococcus aureus} by Peptidoglycan O-Acetylation Using
Molecular Docking, Dynamics, and Lysis Assay},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {4},
pages = {760--770},
year = {2015},
url = {https://doi.org/10.1021/ci500734k},
doi = {10.1021/CI500734K},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/PushkaranNNGBM15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/QiFNH15,
author = {Fei Qi and
Satoshi Fudo and
Saburo Neya and
Tyuji Hoshino},
title = {A Dominant Factor for Structural Classification of Protein Crystals},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {8},
pages = {1673--1685},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00052},
doi = {10.1021/ACS.JCIM.5B00052},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/QiFNH15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RabalAO15,
author = {Obdulia Rabal and
Fares Ibrahim Amr and
Julen Oyarzabal},
title = {Novel Scaffold Fingerprint {(SFP):} Applications in Scaffold Hopping
and Scaffold-Based Selection of Diverse Compounds},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {1},
pages = {1--18},
year = {2015},
url = {https://doi.org/10.1021/ci500542e},
doi = {10.1021/CI500542E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RabalAO15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RaimondiFF15,
author = {Francesco Raimondi and
Angelo Felline and
Francesca Fanelli},
title = {Catching Functional Modes and Structural Communication in Dbl Family
Rho Guanine Nucleotide Exchange Factors},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {9},
pages = {1878--1893},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00122},
doi = {10.1021/ACS.JCIM.5B00122},
timestamp = {Thu, 11 May 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RaimondiFF15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RiccardiPJS15,
author = {Demian Riccardi and
Jerry M. Parks and
Alexander Johs and
Jeremy C. Smith},
title = {HackaMol: An Object-Oriented Modern Perl Library for Molecular Hacking
on Multiple Scales},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {4},
pages = {721--726},
year = {2015},
url = {https://doi.org/10.1021/ci500359e},
doi = {10.1021/CI500359E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RiccardiPJS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RinikerL15,
author = {Sereina Riniker and
Gregory A. Landrum},
title = {Better Informed Distance Geometry: Using What We Know To Improve Conformation
Generation},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {12},
pages = {2562--2574},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00654},
doi = {10.1021/ACS.JCIM.5B00654},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RinikerL15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RodriguezGMJC15,
author = {David Rodr{\'{\i}}guez and
Zhang{-}Guo Gao and
Steven M. Moss and
Kenneth A. Jacobson and
Jens Carlsson},
title = {Molecular Docking Screening Using Agonist-Bound {GPCR} Structures:
Probing the A\({}_{\mbox{2A}}\) Adenosine Receptor},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {3},
pages = {550--563},
year = {2015},
url = {https://doi.org/10.1021/ci500639g},
doi = {10.1021/CI500639G},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/RodriguezGMJC15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RooklinWKAZ15,
author = {David Rooklin and
Cheng Wang and
Joseph Katigbak and
Paramjit S. Arora and
Yingkai Zhang},
title = {AlphaSpace: Fragment-Centric Topographical Mapping To Target Protein-Protein
Interaction Interfaces},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {8},
pages = {1585--1599},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00103},
doi = {10.1021/ACS.JCIM.5B00103},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RooklinWKAZ15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RoySS15,
author = {Ambrish Roy and
Bharath Srinivasan and
Jeffrey Skolnick},
title = {\emph{PoLi}: {A} Virtual Screening Pipeline Based on Template Pocket
and Ligand Similarity},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {8},
pages = {1757--1770},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00232},
doi = {10.1021/ACS.JCIM.5B00232},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RoySS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/RupakhetiVYB15,
author = {Chetan Rupakheti and
Aaron Virshup and
Weitao Yang and
David N. Beratan},
title = {Strategy To Discover Diverse Optimal Molecules in the Small Molecule
Universe},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {3},
pages = {529--537},
year = {2015},
url = {https://doi.org/10.1021/ci500749q},
doi = {10.1021/CI500749Q},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/RupakhetiVYB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SabirovO15,
author = {Denis Sh. Sabirov and
Eiji Osawa},
title = {Information Entropy of Fullerenes},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {8},
pages = {1576--1584},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00334},
doi = {10.1021/ACS.JCIM.5B00334},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SabirovO15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SaeedipourTF15,
author = {Sirus Saeedipour and
David Tai and
Jianwen Fang},
title = {ChemCom: {A} Software Program for Searching and Comparing Chemical
Libraries},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {7},
pages = {1292--1296},
year = {2015},
url = {https://doi.org/10.1021/ci500713s},
doi = {10.1021/CI500713S},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SaeedipourTF15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SahaRBMBKLP15,
author = {Indrajit Saha and
Benedykt Rak and
Shib Sankar Bhowmick and
Ujjwal Maulik and
Debotosh Bhattacharjee and
Uwe Koch and
Michal Lazniewski and
Dariusz Plewczynski},
title = {Binding Activity Prediction of Cyclin-Dependent Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {7},
pages = {1469--1482},
year = {2015},
url = {https://doi.org/10.1021/ci500633c},
doi = {10.1021/CI500633C},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SahaRBMBKLP15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SamsonovBP15,
author = {Sergey A. Samsonov and
Leon Bichmann and
M. Teresa Pisabarro},
title = {Coarse-Grained Model of Glycosaminoglycans},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {1},
pages = {114--124},
year = {2015},
url = {https://doi.org/10.1021/ci500669w},
doi = {10.1021/CI500669W},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SamsonovBP15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SanderFKR15,
author = {Thomas Sander and
Jo{\"{e}}l Freyss and
Modest von Korff and
Christian Rufener},
title = {DataWarrior: An Open-Source Program For Chemistry Aware Data Visualization
And Analysis},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {2},
pages = {460--473},
year = {2015},
url = {https://doi.org/10.1021/ci500588j},
doi = {10.1021/CI500588J},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SanderFKR15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SargsyanHL15,
author = {Karen Sargsyan and
Yun Hao Hua and
Carmay Lim},
title = {Clustangles: An Open Library for Clustering Angular Data},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {8},
pages = {1517--1520},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00316},
doi = {10.1021/ACS.JCIM.5B00316},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SargsyanHL15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SawadaIMY15,
author = {Ryusuke Sawada and
Hiroaki Iwata and
Sayaka Mizutani and
Yoshihiro Yamanishi},
title = {Target-Based Drug Repositioning Using Large-Scale Chemical-Protein
Interactome Data},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {12},
pages = {2717--2730},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00330},
doi = {10.1021/ACS.JCIM.5B00330},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SawadaIMY15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SchneiderLSL15,
author = {Nadine Schneider and
Daniel M. Lowe and
Roger A. Sayle and
Gregory A. Landrum},
title = {Development of a Novel Fingerprint for Chemical Reactions and Its
Application to Large-Scale Reaction Classification and Similarity},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {1},
pages = {39--53},
year = {2015},
url = {https://doi.org/10.1021/ci5006614},
doi = {10.1021/CI5006614},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SchneiderLSL15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SchneiderLSL15a,
author = {Nadine Schneider and
Daniel M. Lowe and
Roger A. Sayle and
Gregory A. Landrum},
title = {Corrections to "Development of a Novel Fingerprint for Chemical Reactions
and Its Application to Large-Scale Reaction Classification and Similarity"},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {2},
pages = {474},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00046},
doi = {10.1021/ACS.JCIM.5B00046},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SchneiderLSL15a.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SchneiderSL15,
author = {Nadine Schneider and
Roger A. Sayle and
Gregory A. Landrum},
title = {Get Your Atoms in Order - An Open-Source Implementation of a Novel
and Robust Molecular Canonicalization Algorithm},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {10},
pages = {2111--2120},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00543},
doi = {10.1021/ACS.JCIM.5B00543},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SchneiderSL15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ScholzKHS15,
author = {Christoph Scholz and
Sabine Knorr and
Kay Hamacher and
Boris Schmidt},
title = {{DOCKTITE} - {A} Highly Versatile Step-by-Step Workflow for Covalent
Docking and Virtual Screening in the Molecular Operating Environment},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {2},
pages = {398--406},
year = {2015},
url = {https://doi.org/10.1021/ci500681r},
doi = {10.1021/CI500681R},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ScholzKHS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SchultesKVNHLEG15,
author = {Sabine Schultes and
Albert J. Kooistra and
Henry F. Vischer and
Saskia Nijmeijer and
Eric E. J. Haaksma and
Rob Leurs and
Iwan J. P. de Esch and
Chris de Graaf},
title = {Combinatorial Consensus Scoring for Ligand-Based Virtual Fragment
Screening: {A} Comparative Case Study for Serotonin 5-HT\({}_{\mbox{3}}\)A,
Histamine H\({}_{\mbox{1}}\), and Histamine H\({}_{\mbox{4}}\) Receptors},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {5},
pages = {1030--1044},
year = {2015},
url = {https://doi.org/10.1021/ci500694c},
doi = {10.1021/CI500694C},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SchultesKVNHLEG15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SgrignaniIM15,
author = {Jacopo Sgrignani and
Marcella Iannuzzi and
Alessandra Magistrato},
title = {Role of Water in the Puzzling Mechanism of the Final Aromatization
Step Promoted by the Human Aromatase Enzyme. Insights from {QM/MM}
{MD} Simulations},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {10},
pages = {2218--2226},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00249},
doi = {10.1021/ACS.JCIM.5B00249},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SgrignaniIM15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ShaoHYS15,
author = {Zheng Shao and
Yuya Hirayama and
Yoshihiro Yamanishi and
Hiroto Saigo},
title = {Mining Discriminative Patterns from Graph Data with Multiple Labels
and Its Application to Quantitative Structure-Activity Relationship
{(QSAR)} Models},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {12},
pages = {2519--2527},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00376},
doi = {10.1021/ACS.JCIM.5B00376},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ShaoHYS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Sheridan15,
author = {Robert P. Sheridan},
title = {The Relative Importance of Domain Applicability Metrics for Estimating
Prediction Errors in {QSAR} Varies with Training Set Diversity},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {6},
pages = {1098--1107},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00110},
doi = {10.1021/ACS.JCIM.5B00110},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Sheridan15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SheridanMVW15,
author = {Robert P. Sheridan and
Daniel R. McMasters and
Johannes H. Voigt and
Mary Jo Wildey},
title = {eCounterscreening: Using {QSAR} Predictions to Prioritize Testing
for Off-Target Activities and Setting the Balance between Benefit
and Risk},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {2},
pages = {231--238},
year = {2015},
url = {https://doi.org/10.1021/ci500666m},
doi = {10.1021/CI500666M},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SheridanMVW15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SilvaDBR15,
author = {Franck Da Silva and
J{\'{e}}r{\'{e}}my Desaphy and
Guillaume Bret and
Didier Rognan},
title = {IChemPIC: {A} Random Forest Classifier of Biological and Crystallographic
Protein-Protein Interfaces},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {9},
pages = {2005--2014},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00190},
doi = {10.1021/ACS.JCIM.5B00190},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SilvaDBR15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SinghTSS15,
author = {Nidhi Singh and
Sameer Tiwari and
Kishore K. Srivastava and
Mohammad Imran Siddiqi},
title = {Identification of Novel Inhibitors of \emph{Mycobacterium tuberculosis}
PknG Using Pharmacophore Based Virtual Screening, Docking, Molecular
Dynamics Simulation, and Their Biological Evaluation},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {6},
pages = {1120--1129},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00150},
doi = {10.1021/ACS.JCIM.5B00150},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SinghTSS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SmithRSC15,
author = {Micholas Dean Smith and
J. Srinivasa Rao and
Elizabeth Segelken and
Luis Cruz},
title = {Force-Field Induced Bias in the Structure of A{\(\beta\)}\({}_{\mbox{21-30}}\):
{A} Comparison of OPLS, AMBER, CHARMM, and {GROMOS} Force Fields},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {12},
pages = {2587--2595},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00308},
doi = {10.1021/ACS.JCIM.5B00308},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SmithRSC15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SmuszMWRKB15,
author = {Sabina Smusz and
Stefan Mordalski and
Jagna Witek and
Krzysztof Rataj and
Rafal Kafel and
Andrzej J. Bojarski},
title = {Multi-Step Protocol for Automatic Evaluation of Docking Results Based
on Machine Learning Methods - {A} Case Study of Serotonin Receptors
5-HT\({}_{\mbox{6}}\) and 5-HT\({}_{\mbox{7}}\)},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {4},
pages = {823--832},
year = {2015},
url = {https://doi.org/10.1021/ci500564b},
doi = {10.1021/CI500564B},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SmuszMWRKB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SongWZYLY15,
author = {Xiangfei Song and
Yefei Wang and
Shujun Zhang and
Shihai Yan and
Tong Li and
Lishan Yao},
title = {Characterization of the Dielectric Constant in the \emph{Trichoderma
reesei} Cel7B Active Site},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {7},
pages = {1369--1376},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00155},
doi = {10.1021/ACS.JCIM.5B00155},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SongWZYLY15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SpyrakisBDRCAOB15,
author = {Francesca Spyrakis and
Paolo Benedetti and
Sergio Decherchi and
Walter Rocchia and
Andrea Cavalli and
Stefano Alcaro and
Francesco Ortuso and
Massimo Baroni and
Gabriele Cruciani},
title = {A Pipeline To Enhance Ligand Virtual Screening: Integrating Molecular
Dynamics and Fingerprints for Ligand and Proteins},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {10},
pages = {2256--2274},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00169},
doi = {10.1021/ACS.JCIM.5B00169},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SpyrakisBDRCAOB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SteinbrecherDCL15,
author = {Thomas B. Steinbrecher and
Markus K. Dahlgren and
Daniel Cappel and
Teng Lin and
Lingle Wang and
Goran Krilov and
Robert Abel and
Richard A. Friesner and
Woody Sherman},
title = {Accurate Binding Free Energy Predictions in Fragment Optimization},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {11},
pages = {2411--2420},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00538},
doi = {10.1021/ACS.JCIM.5B00538},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SteinbrecherDCL15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SteinmetzMC15,
author = {Fabian P. Steinmetz and
Judith C. Madden and
Mark T. D. Cronin},
title = {Data Quality in the Human and Environmental Health Sciences: Using
Statistical Confidence Scoring to Improve {QSAR/QSPR} Modeling},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {8},
pages = {1739--1746},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00294},
doi = {10.1021/ACS.JCIM.5B00294},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/SteinmetzMC15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SterlingI15,
author = {Teague Sterling and
John J. Irwin},
title = {{ZINC} 15 - Ligand Discovery for Everyone},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {11},
pages = {2324--2337},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00559},
doi = {10.1021/ACS.JCIM.5B00559},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SterlingI15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/StieflGCHLSSBBK15,
author = {Nikolaus Stiefl and
Peter Gedeck and
Donovan Chin and
Peter Hunt and
Mika K. Lindvall and
Katrin Spiegel and
Clayton Springer and
Scott Biller and
Christoph L. Buenemann and
Takanori Kanazawa and
Mitsunori Kato and
Richard A. Lewis and
Eric J. Martin and
Valery R. Polyakov and
Ruben Tommasi and
John H. Van Drie and
Brian Vash and
Lewis Whitehead and
Yongjin Xu and
Ruben Abagyan and
Eugene Raush and
Maxim Totrov},
title = {{FOCUS} - Development of a Global Communication and Modeling Platform
for Applied and Computational Medicinal Chemists},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {4},
pages = {896--908},
year = {2015},
url = {https://doi.org/10.1021/ci500598e},
doi = {10.1021/CI500598E},
timestamp = {Tue, 05 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/StieflGCHLSSBBK15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SuTLHST15,
author = {Bo{-}Han Su and
Yi{-}shu Tu and
Olivia A. Lin and
Yeu{-}Chern Harn and
Meng{-}yu Shen and
Yufeng J. Tseng},
title = {Rule-Based Classification Models of Molecular Autofluorescence},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {2},
pages = {434--445},
year = {2015},
url = {https://doi.org/10.1021/ci5007432},
doi = {10.1021/CI5007432},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SuTLHST15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SuTLSLT15,
author = {Bo{-}Han Su and
Yi{-}shu Tu and
Chieh Lin and
Chi{-}Yu Shao and
Olivia A. Lin and
Yufeng J. Tseng},
title = {Rule-Based Prediction Models of Cytochrome {P450} Inhibition},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {7},
pages = {1426--1434},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00130},
doi = {10.1021/ACS.JCIM.5B00130},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SuTLSLT15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SubramanianCMO15,
author = {Nandhitha Subramanian and
Karmen Condic{-}Jurkic and
Alan E. Mark and
Megan L. O'Mara},
title = {Identification of Possible Binding Sites for Morphine and Nicardipine
on the Multidrug Transporter P-Glycoprotein Using Umbrella Sampling
Techniques},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {6},
pages = {1202--1217},
year = {2015},
url = {https://doi.org/10.1021/ci5007382},
doi = {10.1021/CI5007382},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SubramanianCMO15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SupadyBB15,
author = {Adriana Supady and
Volker Blum and
Carsten Baldauf},
title = {First-Principles Molecular Structure Search with a Genetic Algorithm},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {11},
pages = {2338--2348},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00243},
doi = {10.1021/ACS.JCIM.5B00243},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SupadyBB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/SvenssonELLS15,
author = {Fredrik Svensson and
Karin Engen and
Thomas Lundb{\"{a}}ck and
Mats Larhed and
Christian Sk{\"{o}}ld},
title = {Virtual Screening for Transition State Analogue Inhibitors of {IRAP}
Based on Quantum Mechanically Derived Reaction Coordinates},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {9},
pages = {1984--1993},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00359},
doi = {10.1021/ACS.JCIM.5B00359},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/SvenssonELLS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TalariBGJA15,
author = {Faezeh Shirgahi Talari and
Kowsar Bagherzadeh and
Sahand Golestanian and
Michael Jarstfer and
Massoud Amanlou},
title = {Potent Human Telomerase Inhibitors: Molecular Dynamic Simulations,
Multiple Pharmacophore-Based Virtual Screening, and Biochemical Assays},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {12},
pages = {2596--2610},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00336},
doi = {10.1021/ACS.JCIM.5B00336},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/TalariBGJA15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TarasovaUFNZP15,
author = {Olga A. Tarasova and
Aleksandra F. Urusova and
Dmitry Filimonov and
Marc C. Nicklaus and
Alexey V. Zakharov and
Vladimir Poroikov},
title = {{QSAR} Modeling Using Large-Scale Databases: Case Study for {HIV-1}
Reverse Transcriptase Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {7},
pages = {1388--1399},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00019},
doi = {10.1021/ACS.JCIM.5B00019},
timestamp = {Fri, 27 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TarasovaUFNZP15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TodeschiniBCC15,
author = {Roberto Todeschini and
Davide Ballabio and
Matteo Cassotti and
Viviana Consonni},
title = {{N3} and {BNN:} Two New Similarity Based Classification Methods in
Comparison with Other Classifiers},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {11},
pages = {2365--2374},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00326},
doi = {10.1021/ACS.JCIM.5B00326},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TodeschiniBCC15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TruszkowskiBKZE15,
author = {Andreas Truszkowski and
Karina van den Broek and
Hubert Kuhn and
Achim Zielesny and
Matthias Epple},
title = {Mesoscopic Simulation of Phospholipid Membranes, Peptides, and Proteins
with Molecular Fragment Dynamics},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {5},
pages = {983--997},
year = {2015},
url = {https://doi.org/10.1021/ci5006096},
doi = {10.1021/CI5006096},
timestamp = {Mon, 26 Oct 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TruszkowskiBKZE15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TseV15,
author = {Amanda Tse and
Gennady M. Verkhivker},
title = {Molecular Dynamics Simulations and Structural Network Analysis of
c-Abl and c-Src Kinase Core Proteins: Capturing Allosteric Mechanisms
and Communication Pathways from Residue Centrality},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {8},
pages = {1645--1662},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00240},
doi = {10.1021/ACS.JCIM.5B00240},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TseV15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/TyagarajanLPDSK15,
author = {Sriram Tyagarajan and
Christopher T. Lowden and
Zhengwei Peng and
Kevin D. Dykstra and
Edward C. Sherer and
Shane W. Krska},
title = {Heterocyclic Regioisomer Enumeration {(HREMS):} {A} Cheminformatics
Design Tool},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {6},
pages = {1130--1135},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00162},
doi = {10.1021/ACS.JCIM.5B00162},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/TyagarajanLPDSK15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/UcisikH15,
author = {Melek N. Ucisik and
Sharon Hammes{-}Schiffer},
title = {Comparative Molecular Dynamics Studies of Human {DNA} Polymerase {\(\eta\)}},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {12},
pages = {2672--2681},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00606},
doi = {10.1021/ACS.JCIM.5B00606},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/UcisikH15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VanpouckeOPSR15,
author = {Danny E. P. Vanpoucke and
Julianna Ol{\'{a}}h and
Frank De Proft and
Veronique Van Speybroeck and
Goedele Roos},
title = {Convergence of Atomic Charges with the Size of the Enzymatic Environment},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {3},
pages = {564--571},
year = {2015},
url = {https://doi.org/10.1021/ci5006417},
doi = {10.1021/CI5006417},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/VanpouckeOPSR15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VermaDASP15,
author = {Saroj Verma and
Utsab Debnath and
Pooja Agarwal and
Kumkum Srivastava and
Yenamandra S. Prabhakar},
title = {In Silico Exploration for New Antimalarials: Arylsulfonyloxy Acetimidamides
as Prospective Agents},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {8},
pages = {1708--1719},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00392},
doi = {10.1021/ACS.JCIM.5B00392},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VermaDASP15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VictorLAS15,
author = {Bruno L. Victor and
Diana Lousa and
Jorge M. Antunes and
Cl{\'{a}}udio M. Soares},
title = {Self-Assembly Molecular Dynamics Simulations Shed Light into the Interaction
of the Influenza Fusion Peptide with a Membrane Bilayer},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {4},
pages = {795--805},
year = {2015},
url = {https://doi.org/10.1021/ci500756v},
doi = {10.1021/CI500756V},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VictorLAS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Villuendas-ReyA15,
author = {Yenny Villuendas{-}Rey and
Juan Ra{\'{u}}l Alvarez{-}Idaboy and
Annia Galano},
title = {Assessing the Protective Activity of a Recently Discovered Phenolic
Compound against Oxidative Stress Using Computational Chemistry},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {12},
pages = {2552--2561},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00513},
doi = {10.1021/ACS.JCIM.5B00513},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/Villuendas-ReyA15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VolkamerETJRF15,
author = {Andrea Volkamer and
Sameh Eid and
Samo Turk and
Sabrina Jaeger and
Friedrich Rippmann and
Simone Fulle},
title = {Pocketome of Human Kinases: Prioritizing the {ATP} Binding Sites of
(Yet) Untapped Protein Kinases for Drug Discovery},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {3},
pages = {538--549},
year = {2015},
url = {https://doi.org/10.1021/ci500624s},
doi = {10.1021/CI500624S},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VolkamerETJRF15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/VuongNL15,
author = {Quan Van Vuong and
Tin Trung Nguyen and
Mai Suan Li},
title = {A New Method for Navigating Optimal Direction for Pulling Ligand from
Binding Pocket: Application to Ranking Binding Affinity by Steered
Molecular Dynamics},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {12},
pages = {2731--2738},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00386},
doi = {10.1021/ACS.JCIM.5B00386},
timestamp = {Mon, 03 Jan 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/VuongNL15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WagenerOFR15,
author = {Markus Wagener and
Frank Oellien and
Uli Fechner and
Matthias Rarey},
title = {10th {ICCS/GCC} Conference: 40 Years of Cheminformatics},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {6},
pages = {1087},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00361},
doi = {10.1021/ACS.JCIM.5B00361},
timestamp = {Thu, 23 Jun 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WagenerOFR15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WakefieldWV15,
author = {Amanda E. Wakefield and
William M. Wuest and
Vincent A. Voelz},
title = {Molecular Simulation of Conformational Pre-Organization in Cyclic
{RGD} Peptides},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {4},
pages = {806--813},
year = {2015},
url = {https://doi.org/10.1021/ci500768u},
doi = {10.1021/CI500768U},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WakefieldWV15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WanCHTT15,
author = {Hua Wan and
Shan Chang and
Jianping Hu and
Yuan{-}xin Tian and
Xu{-}hong Tian},
title = {Molecular Dynamics Simulations of Ternary Complexes: Comparisons of
{LEAFY} Protein Binding to Different {DNA} Motifs},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {4},
pages = {784--794},
year = {2015},
url = {https://doi.org/10.1021/ci500705j},
doi = {10.1021/CI500705J},
timestamp = {Fri, 01 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/WanCHTT15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WeberAMP15,
author = {Julia Weber and
Janosch Achenbach and
Daniel Moser and
Ewgenij Proschak},
title = {{VAMMPIRE-LORD:} {A} Web Server for Straightforward Lead Optimization
Using Matched Molecular Pairs},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {2},
pages = {207--213},
year = {2015},
url = {https://doi.org/10.1021/ci5005256},
doi = {10.1021/CI5005256},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WeberAMP15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/WenlockC15,
author = {Mark C. Wenlock and
Lars A. Carlsson},
title = {How Experimental Errors Influence Drug Metabolism and Pharmacokinetic
{QSAR/QSPR} Models},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {1},
pages = {125--134},
year = {2015},
url = {https://doi.org/10.1021/ci500535s},
doi = {10.1021/CI500535S},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/WenlockC15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XiaTKRZW15,
author = {Jie Xia and
Ermias Lemma Tilahun and
Eyob Hailu Kebede and
Terry{-}Elinor Reid and
Liang Ren Zhang and
Xiang Simon Wang},
title = {Comparative Modeling and Benchmarking Data Sets for Human Histone
Deacetylases and Sirtuin Families},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {2},
pages = {374--388},
year = {2015},
url = {https://doi.org/10.1021/ci5005515},
doi = {10.1021/CI5005515},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/XiaTKRZW15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XiaoS15,
author = {Feng Xiao and
Hong{-}Bin Shen},
title = {Prediction Enhancement of Residue Real-Value Relative Accessible Surface
Area in Transmembrane Helical Proteins by Solving the Output Preference
Problem of Machine Learning-Based Predictors},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {11},
pages = {2464--2474},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00246},
doi = {10.1021/ACS.JCIM.5B00246},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/XiaoS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XuDCGPL15,
author = {Youjun Xu and
Ziwei Dai and
Fangjin Chen and
Shuaishi Gao and
Jianfeng Pei and
Luhua Lai},
title = {Deep Learning for Drug-Induced Liver Injury},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {10},
pages = {2085--2093},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00238},
doi = {10.1021/ACS.JCIM.5B00238},
timestamp = {Thu, 14 Oct 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/XuDCGPL15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XuLGSJYWLF15,
author = {Weijun Xu and
Junxian Lim and
Chai{-}Yeen Goh and
Jacky Y. Suen and
Yuhong Jiang and
Mei{-}Kwan Yau and
Kai{-}Chen Wu and
Ligong Liu and
David P. Fairlie},
title = {Repurposing Registered Drugs as Antagonists for Protease-Activated
Receptor 2},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {10},
pages = {2079--2084},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00500},
doi = {10.1021/ACS.JCIM.5B00500},
timestamp = {Sun, 02 Oct 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/XuLGSJYWLF15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/XuSCWNM15,
author = {Liang Xu and
Shengsheng Shan and
Yonggang Chen and
Xiaojuan Wang and
Ruth Nussinov and
Buyong Ma},
title = {Coupling of Zinc-Binding and Secondary Structure in Nonfibrillar A{\(\beta\)}40
Peptide Oligomerization},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {6},
pages = {1218--1230},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00063},
doi = {10.1021/ACS.JCIM.5B00063},
timestamp = {Tue, 21 Mar 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/XuSCWNM15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YanFYXZ15,
author = {Xiliang Yan and
Jianfen Fan and
Yi Yu and
Jian Xu and
Mingming Zhang},
title = {Transport Behavior of a Single Ca\({}^{\mbox{2+}}\), K\({}^{\mbox{+}}\),
and Na\({}^{\mbox{+}}\) in a Water-Filled Transmembrane Cyclic Peptide
Nanotube},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {5},
pages = {998--1011},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00025},
doi = {10.1021/ACS.JCIM.5B00025},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YanFYXZ15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YangTMBGKMSSSTA15,
author = {Chihae Yang and
Aleksey Tarkhov and
J{\"{o}}rg Marusczyk and
Bruno Bienfait and
Johann Gasteiger and
Thomas Klein{\"{o}}der and
Tomasz Magdziarz and
Oliver Sacher and
Christof H. Schwab and
Johannes Schw{\"{o}}bel and
Lothar Terfloth and
Kirk Arvidson and
Ann Richard and
Andrew P. Worth and
James Rathman},
title = {New Publicly Available Chemical Query Language, CSRML, To Support
Chemotype Representations for Application to Data Mining and Modeling},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {3},
pages = {510--528},
year = {2015},
url = {https://doi.org/10.1021/ci500667v},
doi = {10.1021/CI500667V},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YangTMBGKMSSSTA15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YangZHWHZ15,
author = {Chao Yang and
Shilei Zhang and
Ping He and
Congcong Wang and
Jian Huang and
Peng Zhou},
title = {Self-Binding Peptides: Folding or Binding?},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {2},
pages = {329--342},
year = {2015},
url = {https://doi.org/10.1021/ci500522v},
doi = {10.1021/CI500522V},
timestamp = {Sat, 09 Apr 2022 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YangZHWHZ15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YeJWLC15,
author = {Wei Ye and
Dingjue Ji and
Wei Wang and
Ray Luo and
Hai{-}Feng Chen},
title = {Test and Evaluation of \emph{ff99IDPs} Force Field for Intrinsically
Disordered Proteins},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {5},
pages = {1021--1029},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00043},
doi = {10.1021/ACS.JCIM.5B00043},
timestamp = {Mon, 24 Apr 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/YeJWLC15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YuDWSZW15,
author = {Jia{-}Feng Yu and
Xianghua Dou and
Hong{-}Bo Wang and
Xiao Sun and
Huiying Zhao and
Ji{-}Hua Wang},
title = {A Novel Cylindrical Representation for Characterizing Intrinsic Properties
of Protein Sequences},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {6},
pages = {1261--1270},
year = {2015},
url = {https://doi.org/10.1021/ci500577m},
doi = {10.1021/CI500577M},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YuDWSZW15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/YuLRFM15,
author = {Wenbo Yu and
Sirish Kaushik Lakkaraju and
E. Prabhu Raman and
Lei Fang and
Alexander D. MacKerell Jr.},
title = {Pharmacophore Modeling Using Site-Identification by Ligand Competitive
Saturation {(SILCS)} with Multiple Probe Molecules},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {2},
pages = {407--420},
year = {2015},
url = {https://doi.org/10.1021/ci500691p},
doi = {10.1021/CI500691P},
timestamp = {Wed, 09 Mar 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/YuLRFM15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZaborowskiJCHLZ15,
author = {Bartlomiej Zaborowski and
Dawid Jagiela and
Cezary Czaplewski and
Anna Halabis and
Agnieszka Lewandowska and
Wioletta Zmudzinska and
Stanislaw Oldziej and
Agnieszka S. Karczynska and
Christian Omieczynski and
Tomasz K. Wirecki and
Adam Liwo},
title = {A Maximum-Likelihood Approach to Force-Field Calibration},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {9},
pages = {2050--2070},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00395},
doi = {10.1021/ACS.JCIM.5B00395},
timestamp = {Tue, 27 Apr 2021 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZaborowskiJCHLZ15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/Zapata-TorresFB15,
author = {Gerald Zapata{-}Torres and
Angelica Fierro and
German Barriga{-}Gonz{\'{a}}lez and
J. Cristian Salgado and
Cristian Celis{-}Barros},
title = {Revealing Monoamine Oxidase {B} Catalytic Mechanisms by Means of the
Quantum Chemical Cluster Approach},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {7},
pages = {1349--1360},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00140},
doi = {10.1021/ACS.JCIM.5B00140},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/Zapata-TorresFB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZaretzkiBS15,
author = {Jed Zaretzki and
Kevin Michael Boehm and
Sanjay Joshua Swamidass},
title = {Improved Prediction of CYP-Mediated Metabolism with Chemical Fingerprints},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {5},
pages = {972--982},
year = {2015},
url = {https://doi.org/10.1021/ci5005652},
doi = {10.1021/CI5005652},
timestamp = {Fri, 22 Dec 2023 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZaretzkiBS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZarzyckaSNRGSST15,
author = {Barbara Zarzycka and
Tom Seijkens and
Sander B. Nabuurs and
Tina Ritschel and
Jochen Grommes and
Oliver Soehnlein and
Roy Schrijver and
Claudia M. van Tiel and
Tilman M. Hackeng and
Christian Weber and
Fabian Giehler and
Arnd Kieser and
Esther Lutgens and
Gert Vriend and
Gerry A. F. Nicolaes},
title = {Discovery of Small Molecule {CD40-TRAF6} Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {2},
pages = {294--307},
year = {2015},
url = {https://doi.org/10.1021/ci500631e},
doi = {10.1021/CI500631E},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZarzyckaSNRGSST15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangC15,
author = {Qiyao Zhang and
Longjiu Cheng},
title = {Structural Determination of (Al\({}_{\mbox{2}}\)O\({}_{\mbox{3}}\))\({}_{\mbox{\emph{n}}}\)
(\emph{n} = 1-15) Clusters Based on Graphic Processing Unit},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {5},
pages = {1012--1020},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00069},
doi = {10.1021/ACS.JCIM.5B00069},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangC15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangGLL15,
author = {Xuejin Zhang and
Zhen Gong and
Jian Li and
Tao Lu},
title = {Intermolecular Sulfur{\(\cdot\)}{\(\cdot\)}{\(\cdot\)}Oxygen Interactions:
Theoretical and Statistical Investigations},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {10},
pages = {2138--2153},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00177},
doi = {10.1021/ACS.JCIM.5B00177},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangGLL15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangHCGZZZ15,
author = {Mingzhen Zhang and
Rundong Hu and
Hong Chen and
Xiong Gong and
Feimeng Zhou and
Li Zhang and
Jie Zheng},
title = {Polymorphic Associations and Structures of the Cross-Seeding of A{\(\beta\)}\({}_{\mbox{1-42}}\)
and hIAPP\({}_{\mbox{1-37}}\) Polypeptides},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {8},
pages = {1628--1639},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00166},
doi = {10.1021/ACS.JCIM.5B00166},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangHCGZZZ15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangTS15,
author = {Jin Zhang and
Badamkhatan Tuguldur and
David van der Spoel},
title = {Force Field Benchmark of Organic Liquids. 2. Gibbs Energy of Solvation},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {6},
pages = {1192--1201},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00106},
doi = {10.1021/ACS.JCIM.5B00106},
timestamp = {Mon, 26 Jun 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangTS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangWZZZX15,
author = {Qing{-}You Zhang and
Chengcheng Wu and
Fangfang Zheng and
Tanfeng Zhao and
Yanmei Zhou and
Lu Xu},
title = {Extension of a Highly Discriminating Topological Index},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {7},
pages = {1308--1315},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00044},
doi = {10.1021/ACS.JCIM.5B00044},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangWZZZX15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhangXZZZLLLYHZ15,
author = {Yu Zhang and
Lei Xu and
Zhiqiang Zhang and
Zhiyu Zhang and
Longtai Zheng and
Dan Li and
Youyong Li and
Feng Liu and
Kunqian Yu and
Tingjun Hou and
Xuechu Zhen},
title = {Structure-Activity Relationships and Anti-inflammatory Activities
of \emph{N}-Carbamothioylformamide Analogues as {MIF} Tautomerase
Inhibitors},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {9},
pages = {1994--2004},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00445},
doi = {10.1021/ACS.JCIM.5B00445},
timestamp = {Wed, 07 Dec 2022 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhangXZZZLLLYHZ15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZheninNS15,
author = {Michael Zhenin and
Efrat Noy and
Hanoch Senderowitz},
title = {{REMD} Simulations Reveal the Dynamic Profile and Mechanism of Action
of Deleterious, Rescuing, and Stabilizing Perturbations to {NBD1}
from {CFTR}},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {11},
pages = {2349--2364},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00312},
doi = {10.1021/ACS.JCIM.5B00312},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZheninNS15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhouTA15,
author = {Weizhuang Zhou and
Grace W. Tang and
Russ B. Altman},
title = {High Resolution Prediction of Calcium-Binding Sites in 3D Protein
Structures Using {FEATURE}},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {8},
pages = {1663--1672},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00367},
doi = {10.1021/ACS.JCIM.5B00367},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhouTA15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhouXHHPZYHJLZL15,
author = {Ran Zhou and
Yiqian Xie and
Hao Hu and
Guang Hu and
Viral Sanjay Patel and
Jin Zhang and
Kunqian Yu and
Yiran Huang and
Hualiang Jiang and
Zhongjie Liang and
Yujun George Zheng and
Cheng Luo},
title = {Molecular Mechanism underlying {PRMT1} Dimerization for {SAM} Binding
and Methylase Activity},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {12},
pages = {2623--2632},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00454},
doi = {10.1021/ACS.JCIM.5B00454},
timestamp = {Sat, 30 May 2020 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZhouXHHPZYHJLZL15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhuC15,
author = {Fangqiang Zhu and
Bo Chen},
title = {Monte Carlo Simulations of {HIV} Capsid Protein Homodimer},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {7},
pages = {1361--1368},
year = {2015},
url = {https://doi.org/10.1021/acs.jcim.5b00126},
doi = {10.1021/ACS.JCIM.5B00126},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhuC15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZhuXG15,
author = {Xiang{-}Wei Zhu and
Yan{-}Jun Xin and
Hui{-}Lin Ge},
title = {Recursive Random Forests Enable Better Predictive Performance and
Model Interpretation than Variable Selection by {LASSO}},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {4},
pages = {736--746},
year = {2015},
url = {https://doi.org/10.1021/ci500715e},
doi = {10.1021/CI500715E},
timestamp = {Fri, 06 Mar 2020 00:00:00 +0100},
biburl = {https://dblp.org/rec/journals/jcisd/ZhuXG15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
@article{DBLP:journals/jcisd/ZimmermannLB15,
author = {Markus O. Zimmermann and
Andreas Lange and
Frank M. Boeckler},
title = {Evaluating the Potential of Halogen Bonding in Molecular Design: Automated
Scaffold Decoration Using the New Scoring Function XBScore},
journal = {J. Chem. Inf. Model.},
volume = {55},
number = {3},
pages = {687--699},
year = {2015},
url = {https://doi.org/10.1021/ci5007118},
doi = {10.1021/CI5007118},
timestamp = {Sat, 30 Sep 2023 01:00:00 +0200},
biburl = {https://dblp.org/rec/journals/jcisd/ZimmermannLB15.bib},
bibsource = {dblp computer science bibliography, https://dblp.org}
}
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