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@article{DBLP:journals/jcisd/0001Z16, author = {Ashutosh Kumar and Kam Y. J. Zhang}, title = {Application of Shape Similarity in Pose Selection and Virtual Screening in CSARdock2014 Exercise}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {6}, pages = {965--973}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00279}, doi = {10.1021/ACS.JCIM.5B00279}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/0001Z16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/AalizadehTBG16, author = {Reza Aalizadeh and Nikos S. Thomaidis and Anna A. Bletsou and Pablo Gago{-}Ferrero}, title = {Quantitative Structure-Retention Relationship Models To Support Nontarget High-Resolution Mass Spectrometric Screening of Emerging Contaminants in Environmental Samples}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {7}, pages = {1384--1398}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00752}, doi = {10.1021/ACS.JCIM.5B00752}, timestamp = {Thu, 14 Oct 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/AalizadehTBG16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/AiYTCL16, author = {Yuanbao Ai and Lingling Yu and Xiao Tan and Xiaoying Chai and Sen Liu}, title = {Discovery of Covalent Ligands via Noncovalent Docking by Dissecting Covalent Docking Based on a "Steric-Clashes Alleviating Receptor (SCAR)" Strategy}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {8}, pages = {1563--1575}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00334}, doi = {10.1021/ACS.JCIM.6B00334}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/AiYTCL16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/AlvesIFCROD16, author = {Cassio Alves and Federico Iacovelli and Mattia Falconi and Francesca Cardamone and Blasco Morozzo della Rocca and Cristiano L. P. de Oliveira and Alessandro Desideri}, title = {A Simple and Fast Semiautomatic Procedure for the Atomistic Modeling of Complex {DNA} Polyhedra}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {5}, pages = {941--949}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00586}, doi = {10.1021/ACS.JCIM.5B00586}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/AlvesIFCROD16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/AmaranteW16, author = {Tauanne D. Amarante and Gerald Weber}, title = {Evaluating Hydrogen Bonds and Base Stacking of Single, Tandem and Terminal {GU} Mismatches in {RNA} with a Mesoscopic Model}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {1}, pages = {101--109}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00571}, doi = {10.1021/ACS.JCIM.5B00571}, timestamp = {Fri, 27 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/AmaranteW16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/AnDAW16, author = {Yi An and Analise C. Doney and Rodrigo B. Andrade and Steven E. Wheeler}, title = {Stacking Interactions between 9-Methyladenine and Heterocycles Commonly Found in Pharmaceuticals}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {5}, pages = {906--914}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00651}, doi = {10.1021/ACS.JCIM.5B00651}, timestamp = {Sat, 30 May 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/AnDAW16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/AnighoroB16, author = {Andrew Anighoro and J{\"{u}}rgen Bajorath}, title = {Three-Dimensional Similarity in Molecular Docking: Prioritizing Ligand Poses on the Basis of Experimental Binding Modes}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {3}, pages = {580--587}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00745}, doi = {10.1021/ACS.JCIM.5B00745}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/AnighoroB16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/AnstoterCP16, author = {Cate Anst{\"{o}}ter and Beth A. Caine and Paul L. A. Popelier}, title = {The AIBLHiCoS Method: Predicting Aqueous p\emph{K}\({}_{\mbox{a}}\) Values from Gas-Phase Equilibrium Bond Lengths}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {3}, pages = {471--483}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00580}, doi = {10.1021/ACS.JCIM.5B00580}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/AnstoterCP16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/ArakiKSNHO16, author = {Mitsugu Araki and Narutoshi Kamiya and Miwa Sato and Masahiko Nakatsui and Takatsugu Hirokawa and Yasushi Okuno}, title = {The Effect of Conformational Flexibility on Binding Free Energy Estimation between Kinases and Their Inhibitors}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {12}, pages = {2445--2456}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00398}, doi = {10.1021/ACS.JCIM.6B00398}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/ArakiKSNHO16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/AroraCWCNS16, author = {Bhumika Arora and Thomas Coudrat and Denise Wootten and Arthur Christopoulos and Santosh B. Noronha and Patrick M. Sexton}, title = {Prediction of Loops in {G} Protein-Coupled Receptor Homology Models: Effect of Imprecise Surroundings and Constraints}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {4}, pages = {671--686}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00554}, doi = {10.1021/ACS.JCIM.5B00554}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/AroraCWCNS16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/BackmanG16, author = {Tyler W. H. Backman and Thomas Girke}, title = {bioassayR: Cross-Target Analysis of Small Molecule Bioactivity}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {7}, pages = {1237--1242}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00109}, doi = {10.1021/ACS.JCIM.6B00109}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/BackmanG16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/BajuszFK16, author = {D{\'{a}}vid Bajusz and Gy{\"{o}}rgy G. Ferenczy and Gy{\"{o}}rgy M. Keser{\"{u}}}, title = {Discovery of Subtype Selective Janus Kinase {(JAK)} Inhibitors by Structure-Based Virtual Screening}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {1}, pages = {234--247}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00634}, doi = {10.1021/ACS.JCIM.5B00634}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/BajuszFK16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/BallanteM16, author = {Flavio Ballante and Garland R. Marshall}, title = {An Automated Strategy for Binding-Pose Selection and Docking Assessment in Structure-Based Drug Design}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {1}, pages = {54--72}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00603}, doi = {10.1021/ACS.JCIM.5B00603}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/BallanteM16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/BarmanSSGH16, author = {Arghya Barman and Crystal Smitherman and Michael Souffrant and Giovanni Gadda and Donald Hamelberg}, title = {Conserved Hydration Sites in Pin1 Reveal a Distinctive Water Recognition Motif in Proteins}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {1}, pages = {139--147}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00560}, doi = {10.1021/ACS.JCIM.5B00560}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/BarmanSSGH16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/BarthSLKMAH16, author = {Andreas Barth and Thomas Stengel and Edwin Litterst and Hans Kraut and Henry Matuszczyk and Franz Ailer and Steve Hajkowski}, title = {A Novel Concept for the Search and Retrieval of the Derwent Markush Resource Database}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {5}, pages = {821--829}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00082}, doi = {10.1021/ACS.JCIM.6B00082}, timestamp = {Mon, 08 Mar 2021 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/BarthSLKMAH16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/BartuziKM16, author = {Damian Bartuzi and Agnieszka A. Kaczor and Dariusz Matosiuk}, title = {Interplay between Two Allosteric Sites and Their Influence on Agonist Binding in Human {\(\mu\)} Opioid Receptor}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {3}, pages = {563--570}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00705}, doi = {10.1021/ACS.JCIM.5B00705}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/BartuziKM16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/BasuSANDG16, author = {Arijit Basu and Yang{-}Sung Sohn and Mohamed Alyan and Rachel Nechushtai and Abraham J. Domb and Amiram Goldblum}, title = {Discovering Novel and Diverse Iron-Chelators in Silico}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {12}, pages = {2476--2485}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00450}, doi = {10.1021/ACS.JCIM.6B00450}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/BasuSANDG16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/BaumgartnerC16, author = {Matthew P. Baumgartner and Carlos J. Camacho}, title = {Choosing the Optimal Rigid Receptor for Docking and Scoring in the {CSAR} 2013/2014 Experiment}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {6}, pages = {1004--1012}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00338}, doi = {10.1021/ACS.JCIM.5B00338}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/BaumgartnerC16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/BelewFGOO16, author = {Richard K. Belew and Stefano Forli and David S. Goodsell and T. J. O'Donnell and Arthur J. Olson}, title = {Fragment-Based Analysis of Ligand Dockings Improves Classification of Actives}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {8}, pages = {1597--1607}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00248}, doi = {10.1021/ACS.JCIM.6B00248}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/BelewFGOO16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/BetzWKK16, author = {Michael Betz and Tobias Wulsdorf and Stefan G. Krimmer and Gerhard Klebe}, title = {Impact of Surface Water Layers on Protein-Ligand Binding: How Well Are Experimental Data Reproduced by Molecular Dynamics Simulations in a Thermolysin Test Case?}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {1}, pages = {223--233}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00621}, doi = {10.1021/ACS.JCIM.5B00621}, timestamp = {Thu, 14 Oct 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/BetzWKK16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/BietzR16, author = {Stefan Bietz and Matthias Rarey}, title = {{SIENA:} Efficient Compilation of Selective Protein Binding Site Ensembles}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {1}, pages = {248--259}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00588}, doi = {10.1021/ACS.JCIM.5B00588}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/BietzR16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/BillodSBE16, author = {Jean{-}Marc Billod and Patricia Saenz{-}M{\'{e}}ndez and Anders Blomberg and Leif A. Eriksson}, title = {Structures, Properties, and Dynamics of Intermediates in eEF2-Diphthamide Biosynthesis}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {9}, pages = {1776--1786}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00223}, doi = {10.1021/ACS.JCIM.6B00223}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/BillodSBE16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/BoliaO16, author = {Ashini Bolia and S. Banu Ozkan}, title = {Adaptive BP-Dock: An Induced Fit Docking Approach for Full Receptor Flexibility}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {4}, pages = {734--746}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00587}, doi = {10.1021/ACS.JCIM.5B00587}, timestamp = {Sat, 30 May 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/BoliaO16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/BoraACRA16, author = {Alina Bora and Sorin I. Avram and Ionel Ciucanu and Marius Raica and Stefana Avram}, title = {Predictive Models for Fast and Effective Profiling of Kinase Inhibitors}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {5}, pages = {895--905}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00646}, doi = {10.1021/ACS.JCIM.5B00646}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/BoraACRA16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/Bottcher16, author = {Thomas B{\"{o}}ttcher}, title = {An Additive Definition of Molecular Complexity}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {3}, pages = {462--470}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00723}, doi = {10.1021/ACS.JCIM.5B00723}, timestamp = {Thu, 14 Oct 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/Bottcher16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/Bouvier16, author = {Benjamin Bouvier}, title = {Optimizing the Multivalent Binding of the Bacterial Lectin LecA by Glycopeptide Dendrimers for Therapeutic Purposes}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {6}, pages = {1193--1204}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00146}, doi = {10.1021/ACS.JCIM.6B00146}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/Bouvier16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/CappelHLBQBS16, author = {Daniel Cappel and Michelle Lynn Hall and Eelke B. Lenselink and Thijs Beuming and Jun Qi and James Bradner and Woody Sherman}, title = {Relative Binding Free Energy Calculations Applied to Protein Homology Models}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {12}, pages = {2388--2400}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00362}, doi = {10.1021/ACS.JCIM.6B00362}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/CappelHLBQBS16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/Carlson16, author = {Heather A. Carlson}, title = {Lessons Learned over Four Benchmark Exercises from the Community Structure-Activity Resource}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {6}, pages = {951--954}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00182}, doi = {10.1021/ACS.JCIM.6B00182}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/Carlson16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/CarlsonSDSACSKE16, author = {Heather A. Carlson and Richard D. Smith and Kelly L. Damm{-}Ganamet and Jeanne A. Stuckey and Aqeel Ahmed and Maire A. Convery and Donald O. Somers and Michael Kranz and Patricia A. Elkins and Guanglei Cui and Catherine E. Peishoff and Millard H. Lambert and James B. Dunbar Jr.}, title = {{CSAR} 2014: {A} Benchmark Exercise Using Unpublished Data from Pharma}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {6}, pages = {1063--1077}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00523}, doi = {10.1021/ACS.JCIM.5B00523}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/CarlsonSDSACSKE16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/CechovaBK16, author = {Petra Cechov{\'{a}} and Karel Berka and Martin Kubala}, title = {Ion Pathways in the Na\({}^{\mbox{+}}\)/K\({}^{\mbox{+}}\)-ATPase}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {12}, pages = {2434--2444}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00353}, doi = {10.1021/ACS.JCIM.6B00353}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/CechovaBK16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/ChandramouliC16, author = {Balasubramanian Chandramouli and Giovanni Chillemi}, title = {Conformational Dynamics of Lysine Methyltransferase Smyd2. Insights into the Different Substrate Crevice Characteristics of Smyd2 and Smyd3}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {12}, pages = {2467--2475}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00652}, doi = {10.1021/ACS.JCIM.6B00652}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/ChandramouliC16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/Chatzieleftheriou16, author = {Stavros Chatzieleftheriou and Matthew R. Adendorff and Nikos D. Lagaros}, title = {Generalized Potential Energy Finite Elements for Modeling Molecular Nanostructures}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {10}, pages = {1963--1978}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00356}, doi = {10.1021/ACS.JCIM.6B00356}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/Chatzieleftheriou16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/ChenLCHLLLZMZLZ16, author = {Shijie Chen and Linjuan Li and Yantao Chen and Junchi Hu and Jingqiu Liu and Yu{-}Chih Liu and Rongfeng Liu and Yuanyuan Zhang and Fanwang Meng and Kongkai Zhu and Junyan Lu and Mingyue Zheng and Kaixian Chen and Jin Zhang and Hualiang Jiang and Zhiyi Yao and Cheng Luo}, title = {Identification of Novel Disruptor of Telomeric Silencing 1-like {(DOT1L)} Inhibitors through Structure-Based Virtual Screening and Biological Assays}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {3}, pages = {527--534}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00738}, doi = {10.1021/ACS.JCIM.5B00738}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/ChenLCHLLLZMZLZ16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/ChenTAMWM16, author = {Yu{-}Chen Chen and Robert Tolbert and Alex M. Aronov and Georgia B. McGaughey and W. Patrick Walters and Lidio Meireles}, title = {Prediction of Protein Pairs Sharing Common Active Ligands Using Protein Sequence, Structure, and Ligand Similarity}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {9}, pages = {1734--1745}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00118}, doi = {10.1021/ACS.JCIM.6B00118}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/ChenTAMWM16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/ChiuX16, author = {See Hong Chiu and Lei Xie}, title = {Toward High-Throughput Predictive Modeling of Protein Binding/Unbinding Kinetics}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {6}, pages = {1164--1174}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00632}, doi = {10.1021/ACS.JCIM.5B00632}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/ChiuX16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/ChoiCPKJ16, author = {Joonhyeok Choi and Kwang{-}Eun Choi and Sung Jean Park and Sun Yeou Kim and Jun{-}Goo Jee}, title = {Ensemble-Based Virtual Screening Led to the Discovery of New Classes of Potent Tyrosinase Inhibitors}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {2}, pages = {354--367}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00484}, doi = {10.1021/ACS.JCIM.5B00484}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/ChoiCPKJ16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/ChowdhurySL16, author = {Saikat Dutta Chowdhury and Aditya K. Sarkar and Ansuman Lahiri}, title = {Effect of Inactivating Mutations on Peptide Conformational Ensembles: The Plant Polypeptide Hormone Systemin}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {7}, pages = {1267--1281}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00666}, doi = {10.1021/ACS.JCIM.5B00666}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/ChowdhurySL16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/Christmann-Franck16, author = {Serge Christmann{-}Franck and Gerard J. P. van Westen and George Papadatos and Fanny Beltran Escudie and Alexander Roberts and John P. Overington and Daniel Domine}, title = {Unprecedently Large-Scale Kinase Inhibitor Set Enabling the Accurate Prediction of Compound-Kinase Activities: {A} Way toward Selective Promiscuity by Design?}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {9}, pages = {1654--1675}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00122}, doi = {10.1021/ACS.JCIM.6B00122}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/Christmann-Franck16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/CiordiaPDTT16, author = {Myriam Ciordia and Laura P{\'{e}}rez{-}Benito and Francisca Delgado and Andr{\'{e}}s A. Trabanco and Gary Tresadern}, title = {Application of Free Energy Perturbation for the Design of {BACE1} Inhibitors}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {9}, pages = {1856--1871}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00220}, doi = {10.1021/ACS.JCIM.6B00220}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/CiordiaPDTT16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/ClarkDE16, author = {Alex M. Clark and Krishna Dole and Sean Ekins}, title = {Open Source Bayesian Models. 3. Composite Models for Prediction of Binned Responses}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {2}, pages = {275--285}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00555}, doi = {10.1021/ACS.JCIM.5B00555}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/ClarkDE16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/ColeGKMS16, author = {Jason C. Cole and Colin R. Groom and Oliver Korb and Patrick McCabe and Gregory P. Shields}, title = {Knowledge-Based Optimization of Molecular Geometries Using Crystal Structures}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {4}, pages = {652--661}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00712}, doi = {10.1021/ACS.JCIM.5B00712}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/ColeGKMS16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/Colmenarejo16, author = {Gonzalo Colmenarejo}, title = {Compound Prioritization in Single-Concentration Screening Data Using Ligand Efficiency Indexes}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {9}, pages = {1705--1713}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00299}, doi = {10.1021/ACS.JCIM.6B00299}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/Colmenarejo16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/Cortes-Ciriano16, author = {Isidro Cortes{-}Ciriano}, title = {Benchmarking the Predictive Power of Ligand Efficiency Indices in {QSAR}}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {8}, pages = {1576--1587}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00136}, doi = {10.1021/ACS.JCIM.6B00136}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/Cortes-Ciriano16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/CuzzolinSDSSCM16, author = {Alberto Cuzzolin and Mattia Sturlese and Giuseppe Deganutti and Veronica Salmaso and Davide Sabbadin and Antonella Ciancetta and Stefano Moro}, title = {Deciphering the Complexity of Ligand-Protein Recognition Pathways Using Supervised Molecular Dynamics (SuMD) Simulations}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {4}, pages = {687--705}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00702}, doi = {10.1021/ACS.JCIM.5B00702}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/CuzzolinSDSSCM16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/CzodrowskiB16, author = {Paul Czodrowski and Wolf{-}Guido Bolick}, title = {{OCEAN:} Optimized Cross rEActivity estimatioN}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {10}, pages = {2013--2023}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00067}, doi = {10.1021/ACS.JCIM.6B00067}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/CzodrowskiB16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/DeplazesDBKM16, author = {Evelyne Deplazes and Josephine Davies and Alexandre M. J. J. Bonvin and Glenn F. King and Alan E. Mark}, title = {Combination of Ambiguous and Unambiguous Data in the Restraint-driven Docking of Flexible Peptides with {HADDOCK:} The Binding of the Spider Toxin PcTx1 to the Acid Sensing Ion Channel {(ASIC)} 1a}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {1}, pages = {127--138}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00529}, doi = {10.1021/ACS.JCIM.5B00529}, timestamp = {Fri, 27 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/DeplazesDBKM16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/DequidtDP16, author = {Alain Dequidt and Julien Dev{\'{e}}my and Ag{\'{\i}}lio A. H. P{\'{a}}dua}, title = {Thermalized Drude Oscillators with the {LAMMPS} Molecular Dynamics Simulator}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {1}, pages = {260--268}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00612}, doi = {10.1021/ACS.JCIM.5B00612}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/DequidtDP16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/DhokeEDRSB16, author = {Gaurao V. Dhoke and Yunus Ensari and Mehdi D. Davari and Anna Jo{\"{e}}lle Ruff and Ulrich Schwaneberg and Marco Bocola}, title = {What's My Substrate? Computational Function Assignment of \emph{Candida parapsilosis} {ADH5} by Genome Database Search, Virtual Screening, and {QM/MM} Calculations}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {7}, pages = {1313--1323}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00076}, doi = {10.1021/ACS.JCIM.6B00076}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/DhokeEDRSB16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/DillyL16, author = {S{\'{e}}bastien Dilly and Jean{-}Fran{\c{c}}ois Li{\'{e}}geois}, title = {Structural Insights into 5-HT\({}_{\mbox{1A}}\)/D\({}_{\mbox{4}}\) Selectivity of {WAY-100635} Analogues: Molecular Modeling, Synthesis, and in Vitro Binding}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {7}, pages = {1324--1331}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00753}, doi = {10.1021/ACS.JCIM.5B00753}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/DillyL16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/DolgikhWDSMJR16, author = {Elena Dolgikh and Ian A. Watson and Prashant V. Desai and Geri A. Sawada and Stuart Morton and Timothy M. Jones and Thomas J. Raub}, title = {{QSAR} Model of Unbound Brain-to-Plasma Partition Coefficient, \emph{K}\({}_{\mbox{p, uu, brain}}\): Incorporating P-glycoprotein Efflux as a Variable}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {11}, pages = {2225--2233}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00229}, doi = {10.1021/ACS.JCIM.6B00229}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/DolgikhWDSMJR16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/DragnevaRF16, author = {Nadiya Dragneva and Oleg Rubel and Wely B. Floriano}, title = {Molecular Dynamics of Fibrinogen Adsorption onto Graphene, but Not onto Poly(ethylene glycol) Surface, Increases Exposure of Recognition Sites That Trigger Immune Response}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {4}, pages = {706--720}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00703}, doi = {10.1021/ACS.JCIM.5B00703}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/DragnevaRF16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/Duclert-Savatier16, author = {Nathalie Duclert{-}Savatier and Guillaume Bouvier and Michael Nilges and Th{\'{e}}r{\`{e}}se E. Malliavin}, title = {Building Graphs To Describe Dynamics, Kinetics, and Energetics in the d-ALa: d-Lac Ligase VanA}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {9}, pages = {1762--1775}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00211}, doi = {10.1021/ACS.JCIM.6B00211}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/Duclert-Savatier16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/EkinsPCRF16, author = {Sean Ekins and Alexander L. Perryman and Alex M. Clark and Robert C. Reynolds and Joel S. Freundlich}, title = {Machine Learning Model Analysis and Data Visualization with Small Molecules Tested in a Mouse Model of \emph{Mycobacterium tuberculosis} Infection {(2014-2015)}}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {7}, pages = {1332--1343}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00004}, doi = {10.1021/ACS.JCIM.6B00004}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/EkinsPCRF16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/Empereur-motZM16, author = {Charly Empereur{-}mot and Jean{-}Fran{\c{c}}ois Zagury and Matthieu Mont{\`{e}}s}, title = {Screening Explorer-An Interactive Tool for the Analysis of Screening Results}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {12}, pages = {2281--2286}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00283}, doi = {10.1021/ACS.JCIM.6B00283}, timestamp = {Thu, 12 Nov 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/Empereur-motZM16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/ErvikMM16, author = {{\AA}smund Ervik and Andr{\'{e}}s Mej{\'{\i}}a and Erich A. M{\"{u}}ller}, title = {Bottled {SAFT:} {A} Web App Providing SAFT-{\(\gamma\)} Mie Force Field Parameters for Thousands of Molecular Fluids}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {9}, pages = {1609--1614}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00149}, doi = {10.1021/ACS.JCIM.6B00149}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/ErvikMM16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/Feig16, author = {Michael Feig}, title = {Local Protein Structure Refinement via Molecular Dynamics Simulations with locPREFMD}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {7}, pages = {1304--1312}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00222}, doi = {10.1021/ACS.JCIM.6B00222}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/Feig16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/FourchesMT16, author = {Denis Fourches and Eugene N. Muratov and Alexander Tropsha}, title = {Trust, but Verify {II:} {A} Practical Guide to Chemogenomics Data Curation}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {7}, pages = {1243--1252}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00129}, doi = {10.1021/ACS.JCIM.6B00129}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/FourchesMT16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/FraaijeMBG16, author = {Johannes G. E. M. Fraaije and Jan van Male and Paul Becherer and Rub{\`{e}}n Serral Graci{\`{a}}}, title = {Coarse-Grained Models for Automated Fragmentation and Parametrization of Molecular Databases}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {12}, pages = {2361--2377}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00003}, doi = {10.1021/ACS.JCIM.6B00003}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/FraaijeMBG16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/Fraczek16, author = {Tomasz Fraczek}, title = {Simulation-Based Algorithm for Two-Dimensional Chemical Structure Diagram Generation of Complex Molecules and Ligand-Protein Interactions}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {12}, pages = {2320--2335}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00391}, doi = {10.1021/ACS.JCIM.6B00391}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/Fraczek16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/Frank16, author = {Aaron T. Frank}, title = {Can \emph{Holo} {NMR} Chemical Shifts be \emph{Directly} Used to Resolve RNA-Ligand Poses?}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {2}, pages = {368--376}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00593}, doi = {10.1021/ACS.JCIM.5B00593}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/Frank16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/FuZLWZJG16, author = {Xuegang Fu and Gang Zhang and Ran Liu and Jing Wei and Daisy Zhang{-}Negrerie and Xiaodong Jian and Qingzhi Gao}, title = {Mechanistic Study of Human Glucose Transport Mediated by {GLUT1}}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {3}, pages = {517--526}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00597}, doi = {10.1021/ACS.JCIM.5B00597}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/FuZLWZJG16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/FujitaW16, author = {Toshio Fujita and David A. Winkler}, title = {Understanding the Roles of the "Two QSARs"}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {2}, pages = {269--274}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00229}, doi = {10.1021/ACS.JCIM.5B00229}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/FujitaW16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/GaiebLM16, author = {Zied Gaieb and David D. Lo and Dimitrios Morikis}, title = {Molecular Mechanism of Biased Ligand Conformational Changes in {CC} Chemokine Receptor 7}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {9}, pages = {1808--1822}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00367}, doi = {10.1021/ACS.JCIM.6B00367}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/GaiebLM16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/GalanoPCMMRIRLH16, author = {Annia Galano and Adriana P{\'{e}}rez{-}Gonz{\'{a}}lez and Romina Casta{\~{n}}eda{-}Arriaga and Leonardo Mu{\~{n}}oz{-}Rugeles and Gabriela Mendoza{-}Sarmiento and Antonio Romero{-}Silva and Agustin Ibarra{-}Escutia and Aida Mariana Rebollar{-}Zepeda and Jorge Rafael Le{\'{o}}n{-}Carmona and Manuel Alejandro Hern{\'{a}}ndez{-}Olivares and Juan Ra{\'{u}}l Alvarez{-}Idaboy}, title = {Empirically Fitted Parameters for Calculating p\emph{K}\({}_{\mbox{a}}\) Values with Small Deviations from Experiments Using a Simple Computational Strategy}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {9}, pages = {1714--1724}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00310}, doi = {10.1021/ACS.JCIM.6B00310}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/GalanoPCMMRIRLH16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/GinsburgBASRR16, author = {Avi Ginsburg and Tal Ben{-}Nun and Roi Asor and Asaf Shemesh and Israel Ringel and Uri Raviv}, title = {Reciprocal Grids: {A} Hierarchical Algorithm for Computing Solution X-ray Scattering Curves from Supramolecular Complexes at High Resolution}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {8}, pages = {1518--1527}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00159}, doi = {10.1021/ACS.JCIM.6B00159}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/GinsburgBASRR16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/GramaticaS16, author = {Paola Gramatica and Alessandro Sangion}, title = {A Historical Excursus on the Statistical Validation Parameters for {QSAR} Models: {A} Clarification Concerning Metrics and Terminology}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {6}, pages = {1127--1131}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00088}, doi = {10.1021/ACS.JCIM.6B00088}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/GramaticaS16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/GratonQMP16, author = {J{\'{e}}r{\^{o}}me Graton and Jean{-}Yves Le Questel and Peter Maxwell and Paul L. A. Popelier}, title = {Hydrogen-Bond Accepting Properties of New Heteroaromatic Ring Chemical Motifs: {A} Theoretical Study}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {2}, pages = {322--334}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00574}, doi = {10.1021/ACS.JCIM.5B00574}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/GratonQMP16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/GrebnerIUEHT16, author = {Christoph Grebner and Jessica Iegre and Johan Ulander and Karl Edman and Anders Hogner and Christian Tyrchan}, title = {Binding Mode and Induced Fit Predictions for Prospective Computational Drug Design}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {4}, pages = {774--787}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00744}, doi = {10.1021/ACS.JCIM.5B00744}, timestamp = {Thu, 14 Oct 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/GrebnerIUEHT16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/GrudininPNC16, author = {Sergei Grudinin and Petr Popov and {\'{E}}milie Neveu and Georgy Cheremovskiy}, title = {Predicting Binding Poses and Affinities in the {CSAR} 2013-2014 Docking Exercises Using the Knowledge-Based Convex-PL Potential}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {6}, pages = {1053--1062}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00339}, doi = {10.1021/ACS.JCIM.5B00339}, timestamp = {Mon, 26 Jun 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/GrudininPNC16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/GuaschYPKBN16, author = {Laura Guasch and Waruna Yapamudiyansel and Megan L. Peach and James A. Kelley and Joseph J. Barchi and Marc C. Nicklaus}, title = {Experimental and Chemoinformatics Study of Tautomerism in a Database of Commercially Available Screening Samples}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {11}, pages = {2149--2161}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00338}, doi = {10.1021/ACS.JCIM.6B00338}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/GuaschYPKBN16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/GubaMRH16, author = {Wolfgang Guba and Agnes Meyder and Matthias Rarey and J{\'{e}}r{\^{o}}me Hert}, title = {Torsion Library Reloaded: {A} New Version of Expert-Derived {SMARTS} Rules for Assessing Conformations of Small Molecules}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {1}, pages = {1--5}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00522}, doi = {10.1021/ACS.JCIM.5B00522}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/GubaMRH16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/GunioFPFW16, author = {Drew Gunio and John Froehlig and Katerina Pappas and Uneeke Ferguson and Herschel Wade}, title = {Solution-Binding and Molecular Docking Approaches Combine to Provide an Expanded View of Multidrug Recognition in the {MDR} Gene Regulator BmrR}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {2}, pages = {377--389}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00704}, doi = {10.1021/ACS.JCIM.5B00704}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/GunioFPFW16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/GuoTCX16, author = {Zuojun Guo and Atli Thorarensen and Jianwei Che and Li Xing}, title = {Target the More Druggable Protein States in a Highly Dynamic Protein-Protein Interaction System}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {1}, pages = {35--45}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00503}, doi = {10.1021/ACS.JCIM.5B00503}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/GuoTCX16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/HaenseleSRBWC16, author = {Elke Haensele and Noureldin Saleh and Christopher M. Read and Lee Banting and David C. Whitley and Timothy Clark}, title = {Can Simulations and Modeling Decipher {NMR} Data for Conformational Equilibria? Arginine-Vasopressin}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {9}, pages = {1798--1807}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00344}, doi = {10.1021/ACS.JCIM.6B00344}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/HaenseleSRBWC16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/HallCS16, author = {Michelle Lynn Hall and David Calkins and Woody Sherman}, title = {Automated Protocol for Large-Scale Modeling of Gene Expression Data}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {11}, pages = {2216--2224}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00260}, doi = {10.1021/ACS.JCIM.6B00260}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/HallCS16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/HanZZWHGCCLFRW16, author = {Xinya Han and Xiuyun Zhu and Shuaihua Zhu and Lin Wei and Zongqin Hong and Li Guo and Haifeng Chen and Bo Chi and Yan Liu and Lingling Feng and Yanliang Ren and Jian Wan}, title = {A Rational Design, Synthesis, Biological Evaluation and Structure-Activity Relationship Study of Novel Inhibitors against Cyanobacterial Fructose-1, 6-bisphosphate Aldolase}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {1}, pages = {73--81}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00618}, doi = {10.1021/ACS.JCIM.5B00618}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/HanZZWHGCCLFRW16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/HauserW16, author = {Alexander Sebastian Hauser and Bj{\"{o}}rn Windsh{\"{u}}gel}, title = {{LEADS-PEP:} {A} Benchmark Data Set for Assessment of Peptide Docking Performance}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {1}, pages = {188--200}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00234}, doi = {10.1021/ACS.JCIM.5B00234}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/HauserW16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/HedinHM16, author = {Florent H{\'{e}}din and Krystel El Hage and Markus Meuwly}, title = {A Toolkit to Fit Nonbonded Parameters from and for Condensed Phase Simulations}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {8}, pages = {1479--1489}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00280}, doi = {10.1021/ACS.JCIM.6B00280}, timestamp = {Fri, 27 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/HedinHM16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/HeidariRGGC16, author = {Zahra Heidari and Daniel R. Roe and Rodrigo Galindo{-}Murillo and Jahan B. Ghasemi and Thomas E. Cheatham III}, title = {Using Wavelet Analysis To Assist in Identification of Significant Events in Molecular Dynamics Simulations}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {7}, pages = {1282--1291}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00727}, doi = {10.1021/ACS.JCIM.5B00727}, timestamp = {Fri, 09 Apr 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/HeidariRGGC16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/HeifetzCGACFBB16, author = {Alexander Heifetz and Ewa I. Chudyk and Laura Gleave and Matteo Aldeghi and Vadim Cherezov and Dmitri G. Fedorov and Philip C. Biggin and Michael J. Bodkin}, title = {The Fragment Molecular Orbital Method Reveals New Insight into the Chemical Nature of GPCR-Ligand Interactions}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {1}, pages = {159--172}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00644}, doi = {10.1021/ACS.JCIM.5B00644}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/HeifetzCGACFBB16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/HelalMGGW16, author = {Kazi Yasin Helal and Mateusz Maciejewski and Elisabet Gregori{-}Puigjan{\'{e}} and Meir Glick and Anne Mai Wassermann}, title = {Public Domain {HTS} Fingerprints: Design and Evaluation of Compound Bioactivity Profiles from PubChem's Bioassay Repository}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {2}, pages = {390--398}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00498}, doi = {10.1021/ACS.JCIM.5B00498}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/HelalMGGW16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/HoguesSP16, author = {Herv{\'{e}} Hogues and Traian Sulea and Enrico O. Purisima}, title = {Evaluation of the Wilma-SIE Virtual Screening Method in Community Structure-Activity Resource 2013 and 2014 Blind Challenges}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {6}, pages = {955--964}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00278}, doi = {10.1021/ACS.JCIM.5B00278}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/HoguesSP16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/HomeyerIKGZKG16, author = {Nadine Homeyer and Harris Ioannidis and Felix Kolarov and G{\"{u}}nter Gauglitz and Christos Zikos and Antonios Kolocouris and Holger Gohlke}, title = {Interpreting Thermodynamic Profiles of Aminoadamantane Compounds Inhibiting the {M2} Proton Channel of Influenza {A} by Free Energy Calculations}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {1}, pages = {110--126}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00467}, doi = {10.1021/ACS.JCIM.5B00467}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/HomeyerIKGZKG16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/HorvathMVKLB16, author = {Dragos Horvath and Gilles Marcou and Alexandre Varnek and Shilva Kayastha and Antonio de la Vega de Le{\'{o}}n and J{\"{u}}rgen Bajorath}, title = {Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {9}, pages = {1631--1640}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00359}, doi = {10.1021/ACS.JCIM.6B00359}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/HorvathMVKLB16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/HosseiniANGPSOG16, author = {Ali Hosseini and Andreu Alib{\'{e}}s and Marc Noguera{-}Julian and V{\'{\i}}ctor A. Gil and Roger Paredes and Robert Soliva and Modesto Orozco and Victor Guallar}, title = {Computational Prediction of {HIV-1} Resistance to Protease Inhibitors}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {5}, pages = {915--923}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00667}, doi = {10.1021/ACS.JCIM.5B00667}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/HosseiniANGPSOG16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/HuFMZTAGX16, author = {Jianping Hu and Zhiwei Feng and Shifan Ma and Yu Zhang and Qin Tong and Mohammed Hamed Alqarni and Xiaojun Gou and Xiang{-}Qun Xie}, title = {Difference and Influence of Inactive and Active States of Cannabinoid Receptor Subtype {CB2:} From Conformation to Drug Discovery}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {6}, pages = {1152--1163}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00739}, doi = {10.1021/ACS.JCIM.5B00739}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/HuFMZTAGX16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/HuangLWP16, author = {Sheng{-}You Huang and Min Li and Jianxin Wang and Yi Pan}, title = {HybridDock: {A} Hybrid Protein-Ligand Docking Protocol Integrating Protein- and Ligand-Based Approaches}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {6}, pages = {1078--1087}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00275}, doi = {10.1021/ACS.JCIM.5B00275}, timestamp = {Fri, 09 Apr 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/HuangLWP16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/HuangW16, author = {Zunnan Huang and Chung F. Wong}, title = {Inexpensive Method for Selecting Receptor Structures for Virtual Screening}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {1}, pages = {21--34}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00299}, doi = {10.1021/ACS.JCIM.5B00299}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/HuangW16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/IngleVNT16, author = {Brandall L. Ingle and Brandon C. Veber and John W. Nichols and Rogelio Tornero{-}Velez}, title = {Informing the Human Plasma Protein Binding of Environmental Chemicals by Machine Learning in the Pharmaceutical Space: Applicability Domain and Limits of Predictability}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {11}, pages = {2243--2252}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00291}, doi = {10.1021/ACS.JCIM.6B00291}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/IngleVNT16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/IoannidisDTHKGF16, author = {Harris Ioannidis and Antonios Drakopoulos and Christina Tzitzoglaki and Nadine Homeyer and Felix Kolarov and Paraskevi Gkeka and Kathrin Freudenberger and Christos Liolios and G{\"{u}}nter Gauglitz and Zoe Cournia and Holger Gohlke and Antonios Kolocouris}, title = {Alchemical Free Energy Calculations and Isothermal Titration Calorimetry Measurements of Aminoadamantanes Bound to the Closed State of Influenza {A/M2TM}}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {5}, pages = {862--876}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00079}, doi = {10.1021/ACS.JCIM.6B00079}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/IoannidisDTHKGF16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/JakowieckiF16, author = {Jakub Jakowiecki and Slawomir Filipek}, title = {Hydrophobic Ligand Entry and Exit Pathways of the {CB1} Cannabinoid Receptor}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {12}, pages = {2457--2466}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00499}, doi = {10.1021/ACS.JCIM.6B00499}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/JakowieckiF16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/JasialHB16, author = {Swarit Jasial and Ye Hu and J{\"{u}}rgen Bajorath}, title = {Assessing the Growth of Bioactive Compounds and Scaffolds over Time: Implications for Lead Discovery and Scaffold Hopping}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {2}, pages = {300--307}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00713}, doi = {10.1021/ACS.JCIM.5B00713}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/JasialHB16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/JeszenoiBHSH16, author = {Norbert Jeszenoi and M{\'{o}}nika B{\'{a}}lint and Istv{\'{a}}n Horv{\'{a}}th and David van der Spoel and Csaba Het{\'{e}}nyi}, title = {Exploration of Interfacial Hydration Networks of Target-Ligand Complexes}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {1}, pages = {148--158}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00638}, doi = {10.1021/ACS.JCIM.5B00638}, timestamp = {Mon, 26 Jun 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/JeszenoiBHSH16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/JiangJDC16, author = {Chen Jiang and Xi Jin and Ying Dong and Ming Chen}, title = {Kekule.js: An Open Source JavaScript Chemoinformatics Toolkit}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {6}, pages = {1132--1138}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00167}, doi = {10.1021/ACS.JCIM.6B00167}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/JiangJDC16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/JiangKLZY16, author = {Xi Jiang and Ashutosh Kumar and Tian Liu and Kam Y. J. Zhang and Qing Yang}, title = {A Novel Scaffold for Developing Specific or Broad-Spectrum Chitinase Inhibitors}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {12}, pages = {2413--2420}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00615}, doi = {10.1021/ACS.JCIM.6B00615}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/JiangKLZY16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/JohnsonK16, author = {David K. Johnson and John Karanicolas}, title = {Ultra-High-Throughput Structure-Based Virtual Screening for Small-Molecule Inhibitors of Protein-Protein Interactions}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {2}, pages = {399--411}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00572}, doi = {10.1021/ACS.JCIM.5B00572}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/JohnsonK16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/KadukovaG16, author = {Maria Kadukova and Sergei Grudinin}, title = {Knodle: {A} Support Vector Machines-Based Automatic Perception of Organic Molecules from 3D Coordinates}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {8}, pages = {1410--1419}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00512}, doi = {10.1021/ACS.JCIM.5B00512}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/KadukovaG16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/KamachiY16, author = {Takashi Kamachi and Kazunari Yoshizawa}, title = {Low-Mode Conformational Search Method with Semiempirical Quantum Mechanical Calculations: Application to Enantioselective Organocatalysis}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {2}, pages = {347--353}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00671}, doi = {10.1021/ACS.JCIM.5B00671}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/KamachiY16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/KapaevT16, author = {Roman R. Kapaev and Philip V. Toukach}, title = {Simulation of 2D {NMR} Spectra of Carbohydrates Using {GODESS} Software}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {6}, pages = {1100--1104}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00083}, doi = {10.1021/ACS.JCIM.6B00083}, timestamp = {Thu, 14 Oct 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/KapaevT16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/KapoorMPMBB16, author = {Karan Kapoor and Nicole McGill and Cynthia B. Peterson and Harold V. Meyers and Michael N. Blackburn and J{\'{e}}r{\^{o}}me Baudry}, title = {Discovery of Novel Nonactive Site Inhibitors of the Prothrombinase Enzyme Complex}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {3}, pages = {535--547}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00596}, doi = {10.1021/ACS.JCIM.5B00596}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/KapoorMPMBB16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/KaratayZHG16, author = {Durmus U. Karatay and Jie Zhang and Jeffrey S. Harrison and David S. Ginger}, title = {Classifying Force Spectroscopy of {DNA} Pulling Measurements Using Supervised and Unsupervised Machine Learning Methods}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {4}, pages = {621--629}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00722}, doi = {10.1021/ACS.JCIM.5B00722}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/KaratayZHG16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/KarmakarRBPB16, author = {Tarak Karmakar and Sourav Roy and Hemalatha Balaram and Meher K. Prakash and Sundaram Balasubramanian}, title = {Product Release Pathways in Human and \emph{Plasmodium falciparum} Phosphoribosyltransferase}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {8}, pages = {1528--1538}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00203}, doi = {10.1021/ACS.JCIM.6B00203}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/KarmakarRBPB16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/KasererRSASS16, author = {Teresa Kaserer and Riccardo Rigo and Philipp Schuster and Stefano Alcaro and Claudia Sissi and Daniela Schuster}, title = {Optimized Virtual Screening Workflow for the Identification of Novel G-Quadruplex Ligands}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {3}, pages = {484--500}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00658}, doi = {10.1021/ACS.JCIM.5B00658}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/KasererRSASS16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/KelemenKFKFLK16, author = {{\'{A}}d{\'{a}}m A. Kelemen and Robert Kiss and Gy{\"{o}}rgy G. Ferenczy and L{\'{a}}szl{\'{o}} Kov{\'{a}}cs and Be{\'{a}}ta Flachner and Zsolt Lorincz and Gy{\"{o}}rgy M. Keser{\"{u}}}, title = {Structure-Based Consensus Scoring Scheme for Selecting Class {A} Aminergic {GPCR} Fragments}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {2}, pages = {412--422}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00598}, doi = {10.1021/ACS.JCIM.5B00598}, timestamp = {Thu, 14 Oct 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/KelemenKFKFLK16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/KhanFK16, author = {Sara Khan and Umar Farooq and Maria G. Kurnikova}, title = {Exploring Protein Stability by Comparative Molecular Dynamics Simulations of Homologous Hyperthermophilic, Mesophilic, and Psychrophilic Proteins}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {11}, pages = {2129--2139}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00305}, doi = {10.1021/ACS.JCIM.6B00305}, timestamp = {Thu, 05 Oct 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/KhanFK16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/KieslichSKF16, author = {Chris A. Kieslich and James B. Smadbeck and George A. Khoury and Christodoulos A. Floudas}, title = {conSSert: Consensus {SVM} Model for Accurate Prediction of Ordered Secondary Structure}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {3}, pages = {455--461}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00566}, doi = {10.1021/ACS.JCIM.5B00566}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/KieslichSKF16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/KingLAM16, author = {Matthew D. King and Thomas Long and Timothy L. Andersen and Owen M. McDougal}, title = {Genetic Algorithm Managed Peptide Mutant Screening: Optimizing Peptide Ligands for Targeted Receptor Binding}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {12}, pages = {2378--2387}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00095}, doi = {10.1021/ACS.JCIM.6B00095}, timestamp = {Thu, 14 Oct 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/KingLAM16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/KlimenkoMHV16, author = {Kyrylo Klimenko and Gilles Marcou and Dragos Horvath and Alexandre Varnek}, title = {Chemical Space Mapping and Structure-Activity Analysis of the ChEMBL Antiviral Compound Set}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {8}, pages = {1438--1454}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00192}, doi = {10.1021/ACS.JCIM.6B00192}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/KlimenkoMHV16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/KnappD16, author = {Bernhard Knapp and Charlotte M. Deane}, title = {T-Cell Receptor Binding Affects the Dynamics of the Peptide/MHC-I Complex}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {1}, pages = {46--53}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00511}, doi = {10.1021/ACS.JCIM.5B00511}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/KnappD16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/KoebelCSJNS16, author = {Mathew R. Koebel and Aaron Cooper and Grant Schmadeke and Soyoung Jeon and Mahesh Narayan and Suman Sirimulla}, title = {S{\(\cdot\)}{\(\cdot\)}{\(\cdot\)}O and S{\(\cdot\)}{\(\cdot\)}{\(\cdot\)}N Sulfur Bonding Interactions in Protein-Ligand Complexes: Empirical Considerations and Scoring Function}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {12}, pages = {2298--2309}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00236}, doi = {10.1021/ACS.JCIM.6B00236}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/KoebelCSJNS16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/KrawczykSKDM16, author = {Konrad Krawczyk and Adelene Y. L. Sim and Bernhard Knapp and Charlotte M. Deane and Peter Minary}, title = {Tertiary Element Interaction in {HIV-1} {TAR}}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {9}, pages = {1746--1754}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00152}, doi = {10.1021/ACS.JCIM.6B00152}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/KrawczykSKDM16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/LangFLR16, author = {Tobias Lang and Florian Flachsenberg and Ulrike von Luxburg and Matthias Rarey}, title = {Feasibility of Active Machine Learning for Multiclass Compound Classification}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {1}, pages = {12--20}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00332}, doi = {10.1021/ACS.JCIM.5B00332}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/LangFLR16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/LatekBF16, author = {Dorota Latek and Marek Bajda and Slawomir Filipek}, title = {A Hybrid Approach to Structure and Function Modeling of {G} Protein-Coupled Receptors}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {4}, pages = {630--641}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00451}, doi = {10.1021/ACS.JCIM.5B00451}, timestamp = {Thu, 14 Oct 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/LatekBF16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/LauckR16, author = {Florian Lauck and Matthias Rarey}, title = {FSees: Customized Enumeration of Chemical Subspaces with Limited Main Memory Consumption}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {9}, pages = {1641--1653}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00117}, doi = {10.1021/ACS.JCIM.6B00117}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/LauckR16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/LeeCHLPSTRACWG16, author = {Christopher T. Lee and Jeffrey Comer and Conner Herndon and Nelson Leung and Anna Pavlova and Robert V. Swift and Chris Tung and Christopher N. Rowley and Rommie E. Amaro and Christophe Chipot and Yi Wang and James C. Gumbart}, title = {Simulation-Based Approaches for Determining Membrane Permeability of Small Compounds}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {4}, pages = {721--733}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00022}, doi = {10.1021/ACS.JCIM.6B00022}, timestamp = {Thu, 23 May 2024 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/LeeCHLPSTRACWG16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/LenselinkJVIW16, author = {Eelke B. Lenselink and Willem Jespers and Herman W. T. van Vlijmen and Adriaan P. IJzerman and Gerard J. P. van Westen}, title = {Interacting with GPCRs: Using Interaction Fingerprints for Virtual Screening}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {10}, pages = {2053--2060}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00314}, doi = {10.1021/ACS.JCIM.6B00314}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/LenselinkJVIW16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/LeungSJ16, author = {Siegfried S. F. Leung and Daniel J. Sindhikara and Matthew P. Jacobson}, title = {Simple Predictive Models of Passive Membrane Permeability Incorporating Size-Dependent Membrane-Water Partition}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {5}, pages = {924--929}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00005}, doi = {10.1021/ACS.JCIM.6B00005}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/LeungSJ16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/LiD16, author = {Yan Li and Zigang Dong}, title = {Effect of Clustering Algorithm on Establishing Markov State Model for Molecular Dynamics Simulations}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {6}, pages = {1205--1215}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00181}, doi = {10.1021/ACS.JCIM.6B00181}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/LiD16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/LiM16, author = {Pengfei Li and Kenneth M. Merz Jr.}, title = {MCPB.py: {A} Python Based Metal Center Parameter Builder}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {4}, pages = {599--604}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00674}, doi = {10.1021/ACS.JCIM.5B00674}, timestamp = {Sat, 09 Apr 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/LiM16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/LiMNWFM16, author = {Bian Li and Jeffrey L. Mendenhall and Elizabeth Dong Nguyen and Brian E. Weiner and Axel W. Fischer and Jens Meiler}, title = {Accurate Prediction of Contact Numbers for Multi-Spanning Helical Membrane Proteins}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {2}, pages = {423--434}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00517}, doi = {10.1021/ACS.JCIM.5B00517}, timestamp = {Thu, 14 Oct 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/LiMNWFM16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/LiZLSW16, author = {Yan Li and Zhixiong Zhao and Zhihai Liu and Minyi Su and Renxiao Wang}, title = {AutoT{\&}T v.2: An Efficient and Versatile Tool for Lead Structure Generation and Optimization}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {2}, pages = {435--453}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00691}, doi = {10.1021/ACS.JCIM.5B00691}, timestamp = {Mon, 26 Jun 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/LiZLSW16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/LinCSHYL16, author = {Yu{-}Feng Lin and Chih{-}Wen Cheng and Chung{-}Shiuan Shih and Jenn{-}Kang Hwang and Chin{-}Sheng Yu and Chih{-}Hao Lu}, title = {{MIB:} Metal Ion-Binding Site Prediction and Docking Server}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {12}, pages = {2287--2291}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00407}, doi = {10.1021/ACS.JCIM.6B00407}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/LinCSHYL16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/LinMKNAV16, author = {Arkadii I. Lin and Timur I. Madzhidov and Olga Klimchuk and Ramil I. Nugmanov and Igor S. Antipin and Alexandre Varnek}, title = {Automatized Assessment of Protective Group Reactivity: {A} Step Toward Big Reaction Data Analysis}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {11}, pages = {2140--2148}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00319}, doi = {10.1021/ACS.JCIM.6B00319}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/LinMKNAV16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/LiuLZZHZ16, author = {Xiao Liu and Jinfeng Liu and Tong Zhu and Lujia Zhang and Xiao He and John Z. H. Zhang}, title = {PBSA{\_}E: {A} PBSA-Based Free Energy Estimator for Protein-Ligand Binding Affinity}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {5}, pages = {854--861}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00001}, doi = {10.1021/ACS.JCIM.6B00001}, timestamp = {Thu, 23 Jun 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/LiuLZZHZ16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/LiuPSTLM16, author = {Zhaomin Liu and Joshua Pottel and Moeed Shahamat and Anna Tomberg and Paul Labute and Nicolas Moitessier}, title = {Elucidating Hyperconjugation from Electronegativity to Predict Drug Conformational Energy in a High Throughput Manner}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {4}, pages = {788--801}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00012}, doi = {10.1021/ACS.JCIM.6B00012}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/LiuPSTLM16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/LiuTWWZZ16, author = {Lei Liu and Maria Tsompana and Yong Wang and Dingfeng Wu and Lixin Zhu and Ruixin Zhu}, title = {Connection Map for Compounds {(CMC):} {A} Server for Combinatorial Drug Toxicity and Efficacy Analysis}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {9}, pages = {1615--1621}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00397}, doi = {10.1021/ACS.JCIM.6B00397}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/LiuTWWZZ16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/LombardoJ16, author = {Franco Lombardo and Yankang Jing}, title = {In Silico Prediction of Volume of Distribution in Humans. Extensive Data Set and the Exploration of Linear and Nonlinear Methods Coupled with Molecular Interaction Fields Descriptors}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {10}, pages = {2042--2052}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00044}, doi = {10.1021/ACS.JCIM.6B00044}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/LombardoJ16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/MaML16, author = {Xiaomin Ma and Hu Meng and Luhua Lai}, title = {Motions of Allosteric and Orthosteric Ligand-Binding Sites in Proteins are Highly Correlated}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {9}, pages = {1725--1733}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00039}, doi = {10.1021/ACS.JCIM.6B00039}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/MaML16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/MaffucciC16, author = {Irene Maffucci and Alessandro Contini}, title = {Improved Computation of Protein-Protein Relative Binding Energies with the Nwat-MMGBSA Method}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {9}, pages = {1692--1704}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00196}, doi = {10.1021/ACS.JCIM.6B00196}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/MaffucciC16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/MarcouHV16, author = {Gilles Marcou and Dragos Horvath and Alexandre Varnek}, title = {Kernel Target Alignment Parameter: {A} New Modelability Measure for Regression Tasks}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {1}, pages = {6--11}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00539}, doi = {10.1021/ACS.JCIM.5B00539}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/MarcouHV16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/MargreitterO16, author = {Christian Margreitter and Chris Oostenbrink}, title = {Optimization of Protein Backbone Dihedral Angles by Means of Hamiltonian Reweighting}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {9}, pages = {1823--1834}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00399}, doi = {10.1021/ACS.JCIM.6B00399}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/MargreitterO16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/MartinyMSI16, author = {Virginie Y. Martiny and Fran{\c{c}}ois Martz and Edithe Selwa and Bogdan I. Iorga}, title = {Blind Pose Prediction, Scoring, and Affinity Ranking of the {CSAR} 2014 Dataset}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {6}, pages = {996--1003}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00337}, doi = {10.1021/ACS.JCIM.5B00337}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/MartinyMSI16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/MasekBDDFNRS16, author = {Brian B. Masek and David S. Baker and Roman J. Dorfman and Karen DuBrucq and Victoria C. Francis and Stephan Nagy and Bree L. Richey and Farhad Soltanshahi}, title = {Multistep Reaction Based De Novo Drug Design: Generating Synthetically Feasible Design Ideas}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {4}, pages = {605--620}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00697}, doi = {10.1021/ACS.JCIM.5B00697}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/MasekBDDFNRS16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/MazzoneGAR16, author = {Gloria Mazzone and Annia Galano and Juan Ra{\'{u}}l Alvarez{-}Idaboy and Nino Russo}, title = {Coumarin-Chalcone Hybrids as Peroxyl Radical Scavengers: Kinetics and Mechanisms}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {4}, pages = {662--670}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00006}, doi = {10.1021/ACS.JCIM.6B00006}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/MazzoneGAR16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/McDonaghPMM16, author = {James L. McDonagh and David S. Palmer and Tanja Van Mourik and John B. O. Mitchell}, title = {Are the Sublimation Thermodynamics of Organic Molecules Predictable?}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {11}, pages = {2162--2179}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00033}, doi = {10.1021/ACS.JCIM.6B00033}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/McDonaghPMM16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/MehraRGCKWKN16, author = {Rukmankesh Mehra and Vikrant Singh Rajput and Monika Gupta and Reena Chib and Amit Kumar and Priya Wazir and Inshad Ali Khan and Amit Nargotra}, title = {Benzothiazole Derivative as a Novel \emph{Mycobacterium tuberculosis} Shikimate Kinase Inhibitor: Identification and Elucidation of Its Allosteric Mode of Inhibition}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {5}, pages = {930--940}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00056}, doi = {10.1021/ACS.JCIM.6B00056}, timestamp = {Wed, 24 Jun 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/MehraRGCKWKN16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/Melo-FilhoDBNSV16, author = {Cleber C. Melo{-}Filho and Rafael Ferreira Dantas and Rodolpho C. Braga and Bruno Junior Neves and Mario R. Senger and Walter C. G. Valente and Jo{\~{a}}o M. Rezende{-}Neto and Willian T. Chaves and Eugene N. Muratov and Ross A. Paveley and Nicholas Furnham and Lee Kamentsky and Anne E. Carpenter and Floriano Silva{-}Junior and Carolina Horta Andrade}, title = {QSAR-Driven Discovery of Novel Chemical Scaffolds Active against \emph{Schistosoma mansoni}}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {7}, pages = {1357--1372}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00055}, doi = {10.1021/ACS.JCIM.6B00055}, timestamp = {Mon, 26 Jun 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/Melo-FilhoDBNSV16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/MiyaoKF16, author = {Tomoyuki Miyao and Hiromasa Kaneko and Kimito Funatsu}, title = {Inverse {QSPR/QSAR} Analysis for Chemical Structure Generation (from \emph{y} to x)}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {2}, pages = {286--299}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00628}, doi = {10.1021/ACS.JCIM.5B00628}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/MiyaoKF16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/MoracaAMSCA16, author = {Francesca Moraca and Kriti Acharya and Bruno Melillo and Amos B. Smith III and Irwin Chaiken and Cameron F. Abrams}, title = {Computational Evaluation of {HIV-1} gp120 Conformations of Soluble Trimeric gp140 Structures as Targets for de Novo Docking of First- and Second-Generation Small-Molecule {CD4} Mimics}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {10}, pages = {2069--2079}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00393}, doi = {10.1021/ACS.JCIM.6B00393}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/MoracaAMSCA16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/MoriyaYONKTKG16, author = {Yuki Moriya and Takuji Yamada and Shujiro Okuda and Zenichi Nakagawa and Masaaki Kotera and Toshiaki Tokimatsu and Minoru Kanehisa and Susumu Goto}, title = {Identification of Enzyme Genes Using Chemical Structure Alignments of Substrate-Product Pairs}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {3}, pages = {510--516}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00216}, doi = {10.1021/ACS.JCIM.5B00216}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/MoriyaYONKTKG16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/MozolewskaKZLLJ16, author = {Magdalena A. Mozolewska and Pawel Krupa and Bartlomiej Zaborowski and Adam Liwo and Jooyoung Lee and Keehyoung Joo and Cezary Czaplewski}, title = {Use of Restraints from Consensus Fragments of Multiple Server Models To Enhance Protein-Structure Prediction Capability of the {UNRES} Force Field}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {11}, pages = {2263--2279}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00189}, doi = {10.1021/ACS.JCIM.6B00189}, timestamp = {Thu, 14 Oct 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/MozolewskaKZLLJ16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/MulhollandW16, author = {Kelly Mulholland and Chun Wu}, title = {Computational Study of Anticancer Drug Resistance Caused by 10 Topisomerase {I} Mutations, Including 7 Camptothecin Analogs and Lucanthone}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {9}, pages = {1872--1883}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00317}, doi = {10.1021/ACS.JCIM.6B00317}, timestamp = {Thu, 14 Oct 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/MulhollandW16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/MulhollandW16a, author = {Kelly Mulholland and Chun Wu}, title = {Binding of Telomestatin to a Telomeric G-Quadruplex {DNA} Probed by All-Atom Molecular Dynamics Simulations with Explicit Solvent}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {10}, pages = {2093--2102}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00473}, doi = {10.1021/ACS.JCIM.6B00473}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/MulhollandW16a.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/MusgaardB16, author = {Maria Musgaard and Philip C. Biggin}, title = {Steered Molecular Dynamics Simulations Predict Conformational Stability of Glutamate Receptors}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {9}, pages = {1787--1797}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00297}, doi = {10.1021/ACS.JCIM.6B00297}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/MusgaardB16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/Nedumpully-Govindan16, author = {Praveen Nedumpully{-}Govindan and Domen B. Jemec and Feng Ding}, title = {{CSAR} Benchmark of Flexible MedusaDock in Affinity Prediction and Nativelike Binding Pose Selection}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {6}, pages = {1042--1052}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00303}, doi = {10.1021/ACS.JCIM.5B00303}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/Nedumpully-Govindan16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/NgoFHCHLC16, author = {Son Tung Ngo and Shang{-}Ting Fang and Shu{-}Hsiang Huang and Chao{-}Liang Chou and Pham Dinh Quoc Huy and Mai Suan Li and Yi{-}Cheng Chen}, title = {Anti-arrhythmic Medication Propafenone a Potential Drug for Alzheimer's Disease Inhibiting Aggregation of A{\(\beta\)}: In Silico and in Vitro Studies}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {7}, pages = {1344--1356}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00029}, doi = {10.1021/ACS.JCIM.6B00029}, timestamp = {Sat, 09 Apr 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/NgoFHCHLC16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/NicolaouWHW16, author = {Christos A. Nicolaou and Ian A. Watson and Hong Hu and Ji{-}Bo Wang}, title = {The Proximal Lilly Collection: Mapping, Exploring and Exploiting Feasible Chemical Space}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {7}, pages = {1253--1266}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00173}, doi = {10.1021/ACS.JCIM.6B00173}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/NicolaouWHW16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/OffuttSA16, author = {Tavina L. Offutt and Robert V. Swift and Rommie E. Amaro}, title = {Enhancing Virtual Screening Performance of Protein Kinases with Molecular Dynamics Simulations}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {10}, pages = {1923--1935}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00261}, doi = {10.1021/ACS.JCIM.6B00261}, timestamp = {Mon, 05 Feb 2024 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/OffuttSA16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/PadiadpuMSMSC16, author = {Jyothi Padiadpu and Madhulika Mishra and Eshita Sharma and Uchurappa Mala and Kumar Somasundaram and Nagasuma Chandra}, title = {Probing the Druggability Limits for Enzymes of the {NAD} Biosynthetic Network in Glioma}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {5}, pages = {843--853}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00733}, doi = {10.1021/ACS.JCIM.5B00733}, timestamp = {Thu, 14 Oct 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/PadiadpuMSMSC16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/Paduszynski16, author = {Kamil Paduszynski}, title = {In Silico Calculation of Infinite Dilution Activity Coefficients of Molecular Solutes in Ionic Liquids: Critical Review of Current Methods and New Models Based on Three Machine Learning Algorithms}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {8}, pages = {1420--1437}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00166}, doi = {10.1021/ACS.JCIM.6B00166}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/Paduszynski16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/ParicharakIJBN16, author = {Shardul Paricharak and Adriaan P. IJzerman and Jeremy L. Jenkins and Andreas Bender and Florian Nigsch}, title = {Data-Driven Derivation of an "Informer Compound Set" for Improved Selection of Active Compounds in High-Throughput Screening}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {9}, pages = {1622--1630}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00244}, doi = {10.1021/ACS.JCIM.6B00244}, timestamp = {Tue, 31 Aug 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/ParicharakIJBN16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/PaulCLYGRC16, author = {Naman Paul and Lavinia A. Carabet and Nada Lallous and Takeshi Yamazaki and Martin E. Gleave and Paul S. Rennie and Artem Cherkasov}, title = {Cheminformatics Modeling of Adverse Drug Responses by Clinically Relevant Mutants of Human Androgen Receptor}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {12}, pages = {2507--2516}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00400}, doi = {10.1021/ACS.JCIM.6B00400}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/PaulCLYGRC16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/PavadaiMWKPC16, author = {Elumalai Pavadai and Farah El Mazouni and Sergio Wittlin and Carmen de Kock and Margaret A. Phillips and Kelly Chibale}, title = {Identification of New Human Malaria Parasite \emph{Plasmodium falciparum} Dihydroorotate Dehydrogenase Inhibitors by Pharmacophore and Structure-Based Virtual Screening}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {3}, pages = {548--562}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00680}, doi = {10.1021/ACS.JCIM.5B00680}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/PavadaiMWKPC16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/PereiraCS16, author = {Janaina Cruz Pereira and Ernesto Ra{\'{u}}l Caffarena and C{\'{\i}}cero Nogueira dos Santos}, title = {Boosting Docking-Based Virtual Screening with Deep Learning}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {12}, pages = {2495--2506}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00355}, doi = {10.1021/ACS.JCIM.6B00355}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/PereiraCS16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/PerezTR16, author = {Juan Jes{\'{u}}s P{\'{e}}rez and Maria Santos Tom{\'{a}}s and Jaime Rubio{-}Martinez}, title = {Assessment of the Sampling Performance of Multiple-Copy Dynamics versus a Unique Trajectory}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {10}, pages = {1950--1962}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00347}, doi = {10.1021/ACS.JCIM.6B00347}, timestamp = {Fri, 20 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/PerezTR16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/PlancheKRC16, author = {Alejandro Speck Planche and Valeria V. Kleandrova and Juan M. Ruso and M. N. D. S. Cordeiro}, title = {First Multitarget Chemo-Bioinformatic Model To Enable the Discovery of Antibacterial Peptides against Multiple Gram-Positive Pathogens}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {3}, pages = {588--598}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00630}, doi = {10.1021/ACS.JCIM.5B00630}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/PlancheKRC16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/PolishchukTKOKV16, author = {Pavel G. Polishchuk and Oleg Tinkov and Tatiana Khristova and Liudmila Ognichenko and Anna Kosinskaya and Alexandre Varnek and Victor Kuzmin}, title = {Structural and Physico-Chemical Interpretation {(SPCI)} of {QSAR} Models and Its Comparison with Matched Molecular Pair Analysis}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {8}, pages = {1455--1469}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00371}, doi = {10.1021/ACS.JCIM.6B00371}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/PolishchukTKOKV16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/PolitiCPDT16, author = {Regina Politi and Marino Convertino and Konstantin I. Popov and Nikolay V. Dokholyan and Alexander Tropsha}, title = {Docking and Scoring with Target-Specific Pose Classifier Succeeds in Native-Like Pose Identification But Not Binding Affinity Prediction in the {CSAR} 2014 Benchmark Exercise}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {6}, pages = {1032--1041}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00751}, doi = {10.1021/ACS.JCIM.5B00751}, timestamp = {Mon, 19 Feb 2024 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/PolitiCPDT16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/PrathipatiM16, author = {Philip Prathipati and Kenji Mizuguchi}, title = {Integration of Ligand and Structure Based Approaches for {CSAR-2014}}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {6}, pages = {974--987}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00477}, doi = {10.1021/ACS.JCIM.5B00477}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/PrathipatiM16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/Procacci16, author = {Piero Procacci}, title = {Hybrid MPI/OpenMP Implementation of the {ORAC} Molecular Dynamics Program for Generalized Ensemble and Fast Switching Alchemical Simulations}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {6}, pages = {1117--1121}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00151}, doi = {10.1021/ACS.JCIM.6B00151}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/Procacci16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/PulawskiJKKK16, author = {Wojciech Pulawski and Michal Jamr{\'{o}}z and Michal Kolinski and Andrzej Kolinski and Sebastian Kmiecik}, title = {Coarse-Grained Simulations of Membrane Insertion and Folding of Small Helical Proteins Using the {CABS} Model}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {11}, pages = {2207--2215}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00350}, doi = {10.1021/ACS.JCIM.6B00350}, timestamp = {Thu, 14 Oct 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/PulawskiJKKK16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/PullaSVSY16, author = {Venkat Koushik Pulla and Dinavahi Saketh Sriram and Srikant Viswanadha and Dharmarajan Sriram and Perumal Yogeeswari}, title = {Energy-Based Pharmacophore and Three-Dimensional Quantitative Structure-Activity Relationship {(3D-QSAR)} Modeling Combined with Virtual Screening To Identify Novel Small-Molecule Inhibitors of Silent Mating-Type Information Regulation 2 Homologue 1 {(SIRT1)}}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {1}, pages = {173--187}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00220}, doi = {10.1021/ACS.JCIM.5B00220}, timestamp = {Sat, 30 May 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/PullaSVSY16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/QianGYWYG16, author = {Ping Qian and Hao{-}Bo Guo and Yufei Yue and Liang Wang and Xiaohan Yang and Hong Guo}, title = {Understanding the Catalytic Mechanism of Xanthosine Methyltransferase in Caffeine Biosynthesis from {QM/MM} Molecular Dynamics and Free Energy Simulations}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {9}, pages = {1755--1761}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00153}, doi = {10.1021/ACS.JCIM.6B00153}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/QianGYWYG16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/QianGYWYG16a, author = {Ping Qian and Hao{-}Bo Guo and Yufei Yue and Liang Wang and Xiaohan Yang and Hong Guo}, title = {Correction to Understanding the Catalytic Mechanism of Xanthosine Methyltransferase in Caffeine Biosynthesis from {QM/MM} Molecular Dynamics and Free Energy Simulations}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {11}, pages = {2280}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00634}, doi = {10.1021/ACS.JCIM.6B00634}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/QianGYWYG16a.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/QianSGZWH16, author = {Mengdan Qian and Yaming Shan and Shanshan Guan and Hao Zhang and Song Wang and Weiwei Han}, title = {Structural Basis of Fullerene Derivatives as Novel Potent Inhibitors of Protein Tyrosine Phosphatase 1B: Insight into the Inhibitory Mechanism through Molecular Modeling Studies}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {10}, pages = {2024--2034}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00482}, doi = {10.1021/ACS.JCIM.6B00482}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/QianSGZWH16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/QuHPYM16, author = {Sujun Qu and Shuheng Huang and Xianchao Pan and Li Yang and Hu Mei}, title = {Constructing Interconsistent, Reasonable, and Predictive Models for Both the Kinetic and Thermodynamic Properties of {HIV-1} Protease Inhibitors}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {10}, pages = {2061--2068}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00326}, doi = {10.1021/ACS.JCIM.6B00326}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/QuHPYM16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/Ribeiro-VianaBS16, author = {Renato M. Ribeiro{-}Viana and Anna P. Butera and Eliziane S. Santos and C{\'{e}}sar A. Tischer and Rosemeire B. Alves and Rossimiriam Pereira de Freitas and Luciana Guimaraes and Fernando de Pilla Varotti and Gustavo H. R. Viana and Clebio S. Nascimento Jr.}, title = {Revealing the Binding Process of New 3-Alkylpyridine Marine Alkaloid Analogue Antimalarials and the Heme Group: An Experimental and Theoretical Investigation}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {3}, pages = {571--579}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00742}, doi = {10.1021/ACS.JCIM.5B00742}, timestamp = {Tue, 13 Aug 2024 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/Ribeiro-VianaBS16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/RobinsonBCHKMMP16, author = {Daniel Robinson and Thomas Bertrand and Jean{-}Christophe Carry and Frank Halley and Andreas Karlsson and Magali Mathieu and Herv{\'{e}} Minoux and Marc{-}Antoine Perrin and Benoit Robert and Laurent Schio and Woody Sherman}, title = {Differential Water Thermodynamics Determine PI3K-Beta/Delta Selectivity for Solvent-Exposed Ligand Modifications}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {5}, pages = {886--894}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00641}, doi = {10.1021/ACS.JCIM.5B00641}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/RobinsonBCHKMMP16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/SadowskiFSB16, author = {Peter J. Sadowski and David Fooshee and Niranjan Subrahmanya and Pierre Baldi}, title = {Synergies Between Quantum Mechanics and Machine Learning in Reaction Prediction}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {11}, pages = {2125--2128}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00351}, doi = {10.1021/ACS.JCIM.6B00351}, timestamp = {Mon, 15 Jun 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/SadowskiFSB16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/SchneiderSL16, author = {Nadine Schneider and Nikolaus Stiefl and Gregory A. Landrum}, title = {What's What: The (Nearly) Definitive Guide to Reaction Role Assignment}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {12}, pages = {2336--2346}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00564}, doi = {10.1021/ACS.JCIM.6B00564}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/SchneiderSL16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/SchymanLW16, author = {Patric Schyman and Ruifeng Liu and Anders Wallqvist}, title = {General Purpose 2D and 3D Similarity Approach to Identify hERG Blockers}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {1}, pages = {213--222}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00616}, doi = {10.1021/ACS.JCIM.5B00616}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/SchymanLW16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/ScottAGGKA16, author = {Caitlin E. Scott and Kwang H. Ahn and Steven T. Graf and William A. Goddard III and Debra A. Kendall and Ravinder Abrol}, title = {Computational Prediction and Biochemical Analyses of New Inverse Agonists for the {CB1} Receptor}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {1}, pages = {201--212}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00581}, doi = {10.1021/ACS.JCIM.5B00581}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/ScottAGGKA16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/SenthilkumarMPM16, author = {Rajendran Senthilkumar and Parthiban Marimuthu and Preethy Paul and Yesaiyan Manojkumar and Sankaralingam Arunachalam and John E. Eriksson and Mark S. Johnson}, title = {Plasma Protein Binding of Anisomelic Acid: Spectroscopy and Molecular Dynamic Simulations}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {12}, pages = {2401--2412}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00445}, doi = {10.1021/ACS.JCIM.6B00445}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/SenthilkumarMPM16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/SerafeimSPG16, author = {Athanasia{-}Panagiota Serafeim and Georgios Salamanos and Kalliopi K. Patapati and Nicholas M. Glykos}, title = {Sensitivity of Folding Molecular Dynamics Simulations to Even Minor Force Field Changes}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {10}, pages = {2035--2041}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00493}, doi = {10.1021/ACS.JCIM.6B00493}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/SerafeimSPG16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/SharmaEPDSCC16, author = {Rajni K. Sharma and Marlene Espinoza{-}Moraga and Horacio Poblete and Ross G. Douglas and Edward D. Sturrock and Julio Caballero and Kelly Chibale}, title = {The Dynamic Nonprime Binding of Sampatrilat to the C-Domain of Angiotensin-Converting Enzyme}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {12}, pages = {2486--2494}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00524}, doi = {10.1021/ACS.JCIM.6B00524}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/SharmaEPDSCC16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/Sheridan16, author = {Robert P. Sheridan}, title = {Debunking the Idea that Ligand Efficiency Indices Are Superior to pIC50 as {QSAR} Activities}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {11}, pages = {2253--2262}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00431}, doi = {10.1021/ACS.JCIM.6B00431}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/Sheridan16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/SheridanWLMG16, author = {Robert P. Sheridan and Wei Min Wang and Andy Liaw and Junshui Ma and Eric M. Gifford}, title = {Extreme Gradient Boosting as a Method for Quantitative Structure-Activity Relationships}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {12}, pages = {2353--2360}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00591}, doi = {10.1021/ACS.JCIM.6B00591}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/SheridanWLMG16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/ShimbaKN16, author = {Noriko Shimba and Narutoshi Kamiya and Haruki Nakamura}, title = {Model Building of Antibody-Antigen Complex Structures Using {GBSA} Scores}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {10}, pages = {2005--2012}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00066}, doi = {10.1021/ACS.JCIM.6B00066}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/ShimbaKN16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/ShinCWK16, author = {Woong{-}Hee Shin and Charles Christoffer and Ji{-}Bo Wang and Daisuke Kihara}, title = {PL-PatchSurfer2: Improved Local Surface Matching-Based Virtual Screening Method That Is Tolerant to Target and Ligand Structure Variation}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {9}, pages = {1676--1691}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00163}, doi = {10.1021/ACS.JCIM.6B00163}, timestamp = {Thu, 23 Jun 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/ShinCWK16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/ShinLS16, author = {Woong{-}Hee Shin and Gyu Rie Lee and Chaok Seok}, title = {Evaluation of GalaxyDock Based on the Community Structure-Activity Resource 2013 and 2014 Benchmark Studies}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {6}, pages = {988--995}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00309}, doi = {10.1021/ACS.JCIM.5B00309}, timestamp = {Thu, 23 Jun 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/ShinLS16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/ShinMHP16, author = {Saemina Shin and Shinmee Mah and Sungwoo Hong and Hwangseo Park}, title = {Discovery of Low Micromolar Dual Inhibitors for Wild Type and {L1196M} Mutant of Anaplastic Lymphoma Kinase through Structure-Based Virtual Screening}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {4}, pages = {802--810}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00026}, doi = {10.1021/ACS.JCIM.6B00026}, timestamp = {Sat, 09 Apr 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/ShinMHP16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/ShityakovSDSPYP16, author = {Sergey Shityakov and Ramin Ekhteiari Salmas and Serdar Durdagi and Ellaine Salvador and Katalin P{\'{a}}pai and Maria Josefa Y{\'{a}}{\~{n}}ez{-}Gasc{\'{o}}n and Horacio P{\'{e}}rez S{\'{a}}nchez and Istv{\'{a}}n Pusk{\'{a}}s and Norbert Roewer and Carola F{\"{o}}rster and Jens{-}Albert Broscheit}, title = {Characterization, in Vivo Evaluation, and Molecular Modeling of Different Propofol-Cyclodextrin Complexes To Assess Their Drug Delivery Potential at the Blood-Brain Barrier Level}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {10}, pages = {1914--1922}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00215}, doi = {10.1021/ACS.JCIM.6B00215}, timestamp = {Tue, 21 Mar 2023 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/ShityakovSDSPYP16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/SmithDDACDKTKDD16, author = {Richard D. Smith and Kelly L. Damm{-}Ganamet and James B. Dunbar Jr. and Aqeel Ahmed and Krishnapriya Chinnaswamy and James Delproposto and Ginger Kubish and Christine E. Tinberg and Sagar D. Khare and Jiayi Dou and Lindsey Doyle and Jeanne A. Stuckey and David Baker and Heather A. Carlson}, title = {{CSAR} Benchmark Exercise 2013: Evaluation of Results from a Combined Computational Protein Design, Docking, and Scoring/Ranking Challenge}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {6}, pages = {1022--1031}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00387}, doi = {10.1021/ACS.JCIM.5B00387}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/SmithDDACDKTKDD16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/SommerFBHIR16, author = {Kai Sommer and Nils{-}Ole Friedrich and Stefan Bietz and Matthias Hilbig and Therese Inhester and Matthias Rarey}, title = {{UNICON:} {A} Powerful and Easy-to-Use Compound Library Converter}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {6}, pages = {1105--1111}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00069}, doi = {10.1021/ACS.JCIM.6B00069}, timestamp = {Wed, 10 Apr 2024 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/SommerFBHIR16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/StetzV16, author = {Gabrielle Stetz and Gennady M. Verkhivker}, title = {Probing Allosteric Inhibition Mechanisms of the Hsp70 Chaperone Proteins Using Molecular Dynamics Simulations and Analysis of the Residue Interaction Networks}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {8}, pages = {1490--1517}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00755}, doi = {10.1021/ACS.JCIM.5B00755}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/StetzV16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/SubramanianRPD16, author = {Govindan Subramanian and Bharath Ramsundar and Vijay S. Pande and Rajiah Aldrin Denny}, title = {Computational Modeling of {\(\beta\)}-Secretase 1 {(BACE-1)} Inhibitors Using Ligand Based Approaches}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {10}, pages = {1936--1949}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00290}, doi = {10.1021/ACS.JCIM.6B00290}, timestamp = {Thu, 04 Aug 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/SubramanianRPD16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/Sud16, author = {Manish Sud}, title = {MayaChemTools: An Open Source Package for Computational Drug Discovery}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {12}, pages = {2292--2297}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00505}, doi = {10.1021/ACS.JCIM.6B00505}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/Sud16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/SuleaVCDP16, author = {Traian Sulea and Victor Vivcharuk and Christopher R. Corbeil and Christophe Deprez and Enrico O. Purisima}, title = {Assessment of Solvated Interaction Energy Function for Ranking Antibody-Antigen Binding Affinities}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {7}, pages = {1292--1303}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00043}, doi = {10.1021/ACS.JCIM.6B00043}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/SuleaVCDP16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/SwainC16, author = {Matthew C. Swain and Jacqueline M. Cole}, title = {ChemDataExtractor: {A} Toolkit for Automated Extraction of Chemical Information from the Scientific Literature}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {10}, pages = {1894--1904}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00207}, doi = {10.1021/ACS.JCIM.6B00207}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/SwainC16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/SwiftJOLA16, author = {Robert V. Swift and Siti Azma Jusoh and Tavina L. Offutt and Eric S. Li and Rommie E. Amaro}, title = {Knowledge-Based Methods To Train and Optimize Virtual Screening Ensembles}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {5}, pages = {830--842}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00684}, doi = {10.1021/ACS.JCIM.5B00684}, timestamp = {Mon, 05 Feb 2024 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/SwiftJOLA16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/TaherzadehZLY16, author = {Ghazaleh Taherzadeh and Yaoqi Zhou and Alan Wee{-}Chung Liew and Yuedong Yang}, title = {Sequence-Based Prediction of Protein-Carbohydrate Binding Sites Using Support Vector Machines}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {10}, pages = {2123}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00557}, doi = {10.1021/ACS.JCIM.6B00557}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/TaherzadehZLY16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/TakedaKF16, author = {Shunichi Takeda and Hiromasa Kaneko and Kimito Funatsu}, title = {Chemical-Space-Based de Novo Design Method To Generate Drug-Like Molecules}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {10}, pages = {1885--1893}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00038}, doi = {10.1021/ACS.JCIM.6B00038}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/TakedaKF16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/ThiagarajanM16, author = {Dheivya Thiagarajan and Dinesh P. Mehta}, title = {Faster Algorithms for Isomer Network Generation}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {12}, pages = {2310--2319}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00128}, doi = {10.1021/ACS.JCIM.6B00128}, timestamp = {Mon, 26 Oct 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/ThiagarajanM16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/ThomasFYC16, author = {Trayder Thomas and Yu Fang and Elizabeth Yuriev and David K. Chalmers}, title = {Ligand Binding Pathways of Clozapine and Haloperidol in the Dopamine D\({}_{\mbox{2}}\) and D\({}_{\mbox{3}}\) Receptors}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {2}, pages = {308--321}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00457}, doi = {10.1021/ACS.JCIM.5B00457}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/ThomasFYC16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/TodeschiniBG16, author = {Roberto Todeschini and Davide Ballabio and Francesca Grisoni}, title = {Beware of Unreliable \emph{Q}\({}^{\mbox{2}}\)! {A} Comparative Study of Regression Metrics for Predictivity Assessment of {QSAR} Models}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {10}, pages = {1905--1913}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00277}, doi = {10.1021/ACS.JCIM.6B00277}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/TodeschiniBG16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/TomalWZ16, author = {Jabed H. Tomal and William J. Welch and Ruben H. Zamar}, title = {Exploiting Multiple Descriptor Sets in {QSAR} Studies}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {3}, pages = {501--509}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00663}, doi = {10.1021/ACS.JCIM.5B00663}, timestamp = {Thu, 14 Oct 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/TomalWZ16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/TortorellaLDGBC16, author = {Paolo Tortorella and Antonio Laghezza and Milena Durante and Isabel Gomez{-}Monterrey and Alessia Bertamino and Pietro Campiglia and Fulvio Loiodice and Simona Daniele and Claudia Martini and Mariangela Agamennone}, title = {An Effective Virtual Screening Protocol To Identify Promising p53-MDM2 Inhibitors}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {6}, pages = {1216--1227}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00747}, doi = {10.1021/ACS.JCIM.5B00747}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/TortorellaLDGBC16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/TyzackHS16, author = {Jonathan D. Tyzack and Peter A. Hunt and Matthew D. Segall}, title = {Predicting Regioselectivity and Lability of Cytochrome {P450} Metabolism Using Quantum Mechanical Simulations}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {11}, pages = {2180--2193}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00233}, doi = {10.1021/ACS.JCIM.6B00233}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/TyzackHS16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/VaucherR16, author = {Alain C. Vaucher and Markus Reiher}, title = {Molecular Propensity as a Driver for Explorative Reactivity Studies}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {8}, pages = {1470--1478}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00264}, doi = {10.1021/ACS.JCIM.6B00264}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/VaucherR16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/VermaasHSTK16, author = {Josh Vincent Vermaas and David J. Hardy and John E. Stone and Emad Tajkhorshid and Axel Kohlmeyer}, title = {TopoGromacs: Automated Topology Conversion from {CHARMM} to {GROMACS} within {VMD}}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {6}, pages = {1112--1116}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00103}, doi = {10.1021/ACS.JCIM.6B00103}, timestamp = {Tue, 23 Mar 2021 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/VermaasHSTK16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/VijayarajDC16, author = {Ramadoss Vijayaraj and Fran{\c{c}}ois Dehez and Christophe Chipot}, title = {AlaScan: {A} Graphical User Interface for Alanine Scanning Free-Energy Calculations}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {6}, pages = {1122--1126}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00162}, doi = {10.1021/ACS.JCIM.6B00162}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/VijayarajDC16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/VolkamerETRF16, author = {Andrea Volkamer and Sameh Eid and Samo Turk and Friedrich Rippmann and Simone Fulle}, title = {Identification and Visualization of Kinase-Specific Subpockets}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {2}, pages = {335--346}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00627}, doi = {10.1021/ACS.JCIM.5B00627}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/VolkamerETRF16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/WaldnerFSKL16, author = {Birgit J. Waldner and Julian E. Fuchs and Michael Schauperl and Christian Kramer and Klaus R. Liedl}, title = {Protease Inhibitors in View of Peptide Substrate Databases}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {6}, pages = {1228--1235}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00064}, doi = {10.1021/ACS.JCIM.6B00064}, timestamp = {Fri, 27 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/WaldnerFSKL16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/WaltenbergerGTL16, author = {Birgit Waltenberger and Ulrike Garscha and Veronika Temml and Josephine Liers and Oliver Werz and Daniela Schuster and Hermann Stuppner}, title = {Discovery of Potent Soluble Epoxide Hydrolase (sEH) Inhibitors by Pharmacophore-Based Virtual Screening}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {4}, pages = {747--762}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00592}, doi = {10.1021/ACS.JCIM.5B00592}, timestamp = {Mon, 15 Jun 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/WaltenbergerGTL16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/WangDDZWYLWC16, author = {Ning{-}Ning Wang and Jie Dong and Yin{-}Hua Deng and Min{-}Feng Zhu and Ming Wen and Zhiqiang Yao and Aiping Lu and Jian{-}Bing Wang and Dong{-}Sheng Cao}, title = {{ADME} Properties Evaluation in Drug Discovery: Prediction of Caco-2 Cell Permeability Using a Combination of {NSGA-II} and Boosting}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {4}, pages = {763--773}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00642}, doi = {10.1021/ACS.JCIM.5B00642}, timestamp = {Mon, 26 Jun 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/WangDDZWYLWC16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/WangPGLL16, author = {Xia Wang and Chenxu Pan and Jiayu Gong and Xiaofeng Liu and Honglin Li}, title = {Enhancing the Enrichment of Pharmacophore-Based Target Prediction for the Polypharmacological Profiles of Drugs}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {6}, pages = {1175--1183}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00690}, doi = {10.1021/ACS.JCIM.5B00690}, timestamp = {Tue, 16 Jul 2024 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/WangPGLL16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/WangSBHBSKVJ16, author = {Qin Wang and Simone Sciabola and Gabriela Barreiro and Xinjun Hou and Guoyun Bai and Michael J. Shapiro and Frank Koehn and Anabella Villalobos and Matthew P. Jacobson}, title = {Dihedral Angle-Based Sampling of Natural Product Polyketide Conformations: Application to Permeability Prediction}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {11}, pages = {2194--2206}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00237}, doi = {10.1021/ACS.JCIM.6B00237}, timestamp = {Thu, 25 Jun 2020 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/WangSBHBSKVJ16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/WangWGLWYMZTGWB16, author = {Ying Wang and Yingnv Gao and Yan Li and Jia{-}Ning Wan and Rui{-}Heng Yang and Wen{-}Jun Mao and Chen{-}Li Zhou and Li{-}Hua Tang and Ming Gong and Ying{-}Ying Wu and Da{-}Peng Bao}, title = {Discovery and Characterization of the Highly Active Fungal Immunomodulatory Protein Fip-vvo82}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {10}, pages = {2103--2114}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00087}, doi = {10.1021/ACS.JCIM.6B00087}, timestamp = {Mon, 25 Jan 2021 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/WangWGLWYMZTGWB16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/WeissBTM16, author = {Dahlia R. Weiss and Andrea Bortolato and Benjamin G. Tehan and Jonathan S. Mason}, title = {GPCR-Bench: {A} Benchmarking Set and Practitioners' Guide for {G} Protein-Coupled Receptor Docking}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {4}, pages = {642--651}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00660}, doi = {10.1021/ACS.JCIM.5B00660}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/WeissBTM16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/WickerC16, author = {Jerome G. P. Wicker and Richard I. Cooper}, title = {Beyond Rotatable Bond Counts: Capturing 3D Conformational Flexibility in a Single Descriptor}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {12}, pages = {2347--2352}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00565}, doi = {10.1021/ACS.JCIM.6B00565}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/WickerC16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/WitekKBMWR16, author = {Jagna Witek and Bettina G. Keller and Marie{-}Claude Blatter and Axel Meissner and Trixie Wagner and Sereina Riniker}, title = {Kinetic Models of Cyclosporin {A} in Polar and Apolar Environments Reveal Multiple Congruent Conformational States}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {8}, pages = {1547--1562}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00251}, doi = {10.1021/ACS.JCIM.6B00251}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/WitekKBMWR16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/WuWZCS16, author = {Jingheng Wu and Sixiang Wen and Yiwei Zhou and Hui Chao and Yong Shen}, title = {Human Ferrochelatase: Insights for the Mechanism of Ferrous Iron Approaching Protoporphyrin {IX} by {QM/MM} and {QTCP} Free Energy Studies}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {12}, pages = {2421--2433}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00216}, doi = {10.1021/ACS.JCIM.6B00216}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/WuWZCS16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/XuM16, author = {David Xu and Samy O. Meroueh}, title = {Effect of Binding Pose and Modeled Structures on SVMGen and GlideScore Enrichment of Chemical Libraries}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {6}, pages = {1139--1151}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00709}, doi = {10.1021/ACS.JCIM.5B00709}, timestamp = {Wed, 05 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/XuM16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/XuYWXCSLLLJCLZ16, author = {Yuan Xu and Liyan Yue and Yulan Wang and Jing Xing and Zhifeng Chen and Zhe Shi and Rongfeng Liu and Yu{-}Chih Liu and Xiaomin Luo and Hualiang Jiang and Kaixian Chen and Cheng Luo and Mingyue Zheng}, title = {Discovery of Novel Inhibitors Targeting the Menin-Mixed Lineage Leukemia Interface Using Pharmacophore- and Docking-Based Virtual Screening}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {9}, pages = {1847--1855}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00185}, doi = {10.1021/ACS.JCIM.6B00185}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/XuYWXCSLLLJCLZ16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/YanGMMZ16, author = {Chengfei Yan and Sam Z. Grinter and Benjamin Ryan Merideth and Zhiwei Ma and Xiaoqin Zou}, title = {Iterative Knowledge-Based Scoring Functions Derived from Rigid and Flexible Decoy Structures: Evaluation with the 2013 and 2014 {CSAR} Benchmarks}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {6}, pages = {1013--1021}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00504}, doi = {10.1021/ACS.JCIM.5B00504}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/YanGMMZ16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/YangLLGLC16, author = {Jingxu Yang and Hao Liu and Xiaorui Liu and Chengbo Gu and Ray Luo and Hai{-}Feng Chen}, title = {Synergistic Allosteric Mechanism of Fructose-1, 6-bisphosphate and Serine for Pyruvate Kinase {M2} via Dynamics Fluctuation Network Analysis}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {6}, pages = {1184--1192}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00115}, doi = {10.1021/ACS.JCIM.6B00115}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/YangLLGLC16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/YangWWWGDSQ16, author = {Shufang Yang and Ran Wang and Guang Wan and Zhimin Wu and Shujuan Guo and Xingxing Dai and Xinyuan Shi and Yanjiang Qiao}, title = {A Multiscale Study on the Penetration Enhancement Mechanism of Menthol to Osthole}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {11}, pages = {2234--2242}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00232}, doi = {10.1021/ACS.JCIM.6B00232}, timestamp = {Thu, 14 Oct 2021 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/YangWWWGDSQ16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/YaoZGCWHZW16, author = {Zhiqiang Yao and Lujia Zhang and Bei Gao and Dongbing Cui and Fengqing Wang and Xiao He and John Z. H. Zhang and Dongzhi Wei}, title = {A Semiautomated Structure-Based Method To Predict Substrates of Enzymes via Molecular Docking: {A} Case Study with \emph{Candida antarctica} Lipase {B}}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {10}, pages = {1979--1994}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00585}, doi = {10.1021/ACS.JCIM.5B00585}, timestamp = {Thu, 23 Jun 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/YaoZGCWHZW16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/YesylevskyyRPPB16, author = {Semen O. Yesylevskyy and Christophe Ramseyer and Marc Pudlo and Jean{-}Ren{\'{e}} Pallandre and Christophe Borg}, title = {Selective Inhibition of {STAT3} with Respect to {STAT1:} Insights from Molecular Dynamics and Ensemble Docking Simulations}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {8}, pages = {1588--1596}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00198}, doi = {10.1021/ACS.JCIM.6B00198}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/YesylevskyyRPPB16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/Yong16, author = {Chin W. Yong}, title = {Descriptions and Implementations of DL{\_}F Notation: {A} Natural Chemical Expression System of Atom Types for Molecular Simulations}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {8}, pages = {1405--1409}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00323}, doi = {10.1021/ACS.JCIM.6B00323}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/Yong16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/YusufMMJDW16, author = {Muhammad Yusuf and Nornisah Mohamed and Suriyati Mohamad and Dusanka Janezic and K. V. Damodaran and Habibah A. Wahab}, title = {H274Y's Effect on Oseltamivir Resistance: What Happens Before the Drug Enters the Binding Site}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {1}, pages = {82--100}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00331}, doi = {10.1021/ACS.JCIM.5B00331}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/YusufMMJDW16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/ZatsepinMRFBBG16, author = {Maria Zatsepin and Angela Mattes and Steffen Rupp and Doris Finkelmeier and Arijit Basu and Anke Burger{-}Kentischer and Amiram Goldblum}, title = {Computational Discovery and Experimental Confirmation of {TLR9} Receptor Antagonist Leads}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {9}, pages = {1835--1846}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00070}, doi = {10.1021/ACS.JCIM.6B00070}, timestamp = {Sun, 02 Oct 2022 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/ZatsepinMRFBBG16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/ZhangCW16, author = {Fan Zhang and Nanhao Chen and Ruibo Wu}, title = {Molecular Dynamics Simulations Elucidate Conformational Dynamics Responsible for the Cyclization Reaction in {TEAS}}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {5}, pages = {877--885}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00091}, doi = {10.1021/ACS.JCIM.6B00091}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/ZhangCW16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/ZhangTS16, author = {Jin Zhang and Badamkhatan Tuguldur and David van der Spoel}, title = {Correction to Force Field Benchmark of Organic Liquids. 2. Gibbs Energy of Solvation}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {4}, pages = {819--820}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00081}, doi = {10.1021/ACS.JCIM.6B00081}, timestamp = {Mon, 26 Jun 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/ZhangTS16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/ZhangWFCMDCGX16, author = {Yu Zhang and Lirong Wang and Zhiwei Feng and Haizi Cheng and Terence Francis McGuire and Yahui Ding and Tao Cheng and Yingdai Gao and Xiang{-}Qun Xie}, title = {StemCellCKB: An Integrated Stem Cell-Specific Chemogenomics KnowledgeBase for Target Identification and Systems-Pharmacology Research}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {10}, pages = {1995--2004}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00748}, doi = {10.1021/ACS.JCIM.5B00748}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/ZhangWFCMDCGX16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/ZhangYYS16, author = {Haiyang Zhang and Chunhua Yin and Hai Yan and David van der Spoel}, title = {Evaluation of Generalized Born Models for Large Scale Affinity Prediction of Cyclodextrin Host-Guest Complexes}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {10}, pages = {2080--2092}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00418}, doi = {10.1021/ACS.JCIM.6B00418}, timestamp = {Mon, 26 Jun 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/ZhangYYS16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/ZhangZYLZ16, author = {Ji{-}Long Zhang and Qing{-}Chuan Zheng and Li{-}Ying Yu and Zheng{-}Qiang Li and Hong{-}Xing Zhang}, title = {Effect of External Electric Field on Substrate Transport of a Secondary Active Transporter}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {8}, pages = {1539--1546}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00212}, doi = {10.1021/ACS.JCIM.6B00212}, timestamp = {Fri, 06 Mar 2020 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/ZhangZYLZ16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/ZhengTHDXWXL16, author = {Suqing Zheng and Qing Tang and Jian He and Shiyu Du and Shaofang Xu and Chaojie Wang and Yong Xu and Fu Lin}, title = {{VFFDT:} {A} New Software for Preparing {AMBER} Force Field Parameters for Metal-Containing Molecular Systems}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {4}, pages = {811--818}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00687}, doi = {10.1021/ACS.JCIM.5B00687}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/ZhengTHDXWXL16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/ZhuSKK16, author = {Xiaolei Zhu and Woong{-}Hee Shin and Hyungrae Kim and Daisuke Kihara}, title = {Combined Approach of Patch-Surfer and PL-PatchSurfer for Protein-Ligand Binding Prediction in {CSAR} 2013 and 2014}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {6}, pages = {1088--1099}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.5b00625}, doi = {10.1021/ACS.JCIM.5B00625}, timestamp = {Mon, 05 Feb 2024 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/ZhuSKK16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/ZimmermannLZEB16, author = {Markus O. Zimmermann and Andreas Lange and Stefan Zahn and Thomas E. Exner and Frank M. Boeckler}, title = {Using Surface Scans for the Evaluation of Halogen Bonds toward the Side Chains of Aspartate, Asparagine, Glutamate, and Glutamine}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {7}, pages = {1373--1383}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00075}, doi = {10.1021/ACS.JCIM.6B00075}, timestamp = {Mon, 05 Feb 2024 00:00:00 +0100}, biburl = {https://dblp.org/rec/journals/jcisd/ZimmermannLZEB16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
@article{DBLP:journals/jcisd/ZoeteDBM16, author = {Vincent Zoete and Antoine Daina and Christophe Bovigny and Olivier Michielin}, title = {SwissSimilarity: {A} Web Tool for Low to Ultra High Throughput Ligand-Based Virtual Screening}, journal = {J. Chem. Inf. Model.}, volume = {56}, number = {8}, pages = {1399--1404}, year = {2016}, url = {https://doi.org/10.1021/acs.jcim.6b00174}, doi = {10.1021/ACS.JCIM.6B00174}, timestamp = {Sat, 30 Sep 2023 01:00:00 +0200}, biburl = {https://dblp.org/rec/journals/jcisd/ZoeteDBM16.bib}, bibsource = {dblp computer science bibliography, https://dblp.org} }
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