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ORCIDJournal of Chemical Information and Modeling, Volume 55
Volume 55, Number 1, January 2015
- Obdulia Rabal
, Fares Ibrahim Amr, Julen Oyarzabal:
Novel Scaffold Fingerprint (SFP): Applications in Scaffold Hopping and Scaffold-Based Selection of Diverse Compounds. 1-18 - Behrooz Torabi Moghadam, Jonathan Alvarsson, Marcus Holm, Martin Eklund, Lars Carlsson, Ola Spjuth:
Scaling Predictive Modeling in Drug Development with Cloud Computing. 19-25 - Tiago B. Oliveira, Leonardo Gobbo-Neto, Thomas J. Schmidt, Fernando B. Da Costa:
Study of Chromatographic Retention of Natural Terpenoids by Chemoinformatic Tools. 26-38 - Nadine Schneider, Daniel M. Lowe, Roger A. Sayle, Gregory A. Landrum:
Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity. 39-53
- Lukas Daniel, Tomas Buryska, Zbynek Prokop, Jirí Damborský, Jan Brezovsky:
Mechanism-Based Discovery of Novel Substrates of Haloalkane Dehalogenases Using in Silico Screening. 54-62 - Denis Fourches, Regina Politi, Alexander Tropsha:
Target-Specific Native/Decoy Pose Classifier Improves the Accuracy of Ligand Ranking in the CSAR 2013 Benchmark. 63-71 - Carlos H. B. da Cruz, Gustavo de M. Seabra:
QM/MM Simulations of Amyloid-β 42 Degradation by IDE in the Presence and Absence of ATP. 72-83 - Héléna A. Gaspar, Igor I. Baskin, Gilles Marcou, Dragos Horvath, Alexandre Varnek:
Chemical Data Visualization and Analysis with Incremental Generative Topographic Mapping: Big Data Challenge. 84-94 - M. Álvarez-Moreno, Coen de Graaf, N. López, Feliu Maseras, Josep M. Poblet, Carles Bo:
Managing the Computational Chemistry Big Data Problem: The ioChem-BD Platform. 95-103
- Chunyan He, Jingfei Chen, Liaoyuan An, Yefei Wang, Zhiyu Shu, Lishan Yao:
Carboxyl-Peptide Plane Stacking Is Important for Stabilization of Buried E305 of Trichoderma reesei Cel5A. 104-113 - Sergey A. Samsonov, Leon Bichmann, M. Teresa Pisabarro:
Coarse-Grained Model of Glycosaminoglycans. 114-124
- Mark C. Wenlock, Lars A. Carlsson:
How Experimental Errors Influence Drug Metabolism and Pharmacokinetic QSAR/QSPR Models. 125-134 - José L. Domínguez, Fernando Fernández-Nieto, Marian Castro, Marco Catto, M. Rita Paleo, Silvia Porto, Francisco Javier Sardina, José M. Brea, Angelo Carotti, M. Carmen Villaverde, Fredy Sussman:
Computer-Aided Structure-Based Design of Multitarget Leads for Alzheimer's Disease. 135-148 - Jiansong Fang, Yongjie Li, Rui Liu, Xiaocong Pang, Chao Li, Ranyao Yang, Yangyang He, Wenwen Lian, Ailin Liu, Guanhua Du:
Discovery of Multitarget-Directed Ligands against Alzheimer's Disease through Systematic Prediction of Chemical-Protein Interactions. 149-164 - Timo Krotzky, Christian Grunwald, Ute Egerland, Gerhard Klebe:
Large-Scale Mining for Similar Protein Binding Pockets: With RAPMAD Retrieval on the Fly Becomes Real. 165-179 - Bernard Pirard, Peter Ertl:
Evaluation of a Semi-Automated Workflow for Fragment Growing. 180-193 - Vijay M. Khedkar, Evans C. Coutinho:
CoRILISA: A Local Similarity Based Receptor Dependent QSAR Method. 194-205
- Catarina A. Carvalheda, Sara R. R. Campos, Miguel Machuqueiro, António M. Baptista:
Correction to "Structural Effects of pH and Deacylation on Surfactant Protein C in an Organic Solvent Mixture: A Constant-pH MD Study". 206
Volume 55, Number 2, February 2015
- Julia Weber, Janosch Achenbach, Daniel Moser, Ewgenij Proschak:
VAMMPIRE-LORD: A Web Server for Straightforward Lead Optimization Using Matched Molecular Pairs. 207-213 - John D. Holliday, Nor Sani, Peter Willett:
Calculation of Substructural Analysis Weights Using a Genetic Algorithm. 214-221 - Edmund Duesbury, John D. Holliday, Peter Willett:
Maximum Common Substructure-Based Data Fusion in Similarity Searching. 222-230 - Robert P. Sheridan, Daniel R. McMasters, Johannes H. Voigt, Mary Jo Wildey:
eCounterscreening: Using QSAR Predictions to Prioritize Testing for Off-Target Activities and Setting the Balance between Benefit and Risk. 231-238 - Gilles Marcou, João Aires-de-Sousa, Diogo A. R. S. Latino, Aurélie de Luca, Dragos Horvath, V. Rietsch, Alexandre Varnek:
Expert System for Predicting Reaction Conditions: The Michael Reaction Case. 239-250 - Oscar Méndez-Lucio, Albert J. Kooistra, Chris de Graaf, Andreas Bender, José L. Medina-Franco:
Analyzing Multitarget Activity Landscapes Using Protein-Ligand Interaction Fingerprints: Interaction Cliffs. 251-262 - Junshui Ma, Robert P. Sheridan, Andy Liaw, George E. Dahl, Vladimir Svetnik:
Deep Neural Nets as a Method for Quantitative Structure-Activity Relationships. 263-274
- Tim ten Brink, Clementine Aguirre, Thomas E. Exner, Isabelle Krimm:
Performance of Protein-Ligand Docking with Simulated Chemical Shift Perturbations. 275-283 - Daniel Moser, Sandra K. Wittmann, Jan Kramer, René Blöcher, Janosch Achenbach, Denys Pogoryelov, Ewgenij Proschak:
PENG: A Neural Gas-Based Approach for Pharmacophore Elucidation. Method Design, Validation, and Virtual Screening for Novel Ligands of LTA4H. 284-293 - Barbara Zarzycka, Tom Seijkens, Sander B. Nabuurs, Tina Ritschel, Jochen Grommes, Oliver Soehnlein, Roy Schrijver, Claudia M. van Tiel, Tilman M. Hackeng, Christian Weber, Fabian Giehler, Arnd Kieser, Esther Lutgens, Gert Vriend, Gerry A. F. Nicolaes:
Discovery of Small Molecule CD40-TRAF6 Inhibitors. 294-307
- Nur Kusaira Khairul Ikram, Jacob D. Durrant, Muchtaridi Muchtaridi, Ayunni Salihah Zalaludin, Neny Purwitasari, Nornisah Mohamed, Aisyah Saad Abdul Rahim, Chan Kit Lam, Yahaya M. Normi, Noorsaadah Abdul Rahman, Rommie E. Amaro, Habibah A. Wahab:
A Virtual Screening Approach For Identifying Plants with Anti H5N1 Neuraminidase Activity. 308-316 - Wenjuan Huang, Nikolay Blinov, David S. Wishart, Andriy Kovalenko:
Role of Water in Ligand Binding to Maltose-Binding Protein: Insight from a New Docking Protocol Based on the 3D-RISM-KH Molecular Theory of Solvation. 317-328 - Chao Yang, Shilei Zhang, Ping He, Congcong Wang, Jian Huang, Peng Zhou:
Self-Binding Peptides: Folding or Binding? 329-342 - Martin Lindh, Fredrik Svensson, Wesley Schaal, Jin Zhang, Christian Sköld, Peter Brandt, Anders Karlén:
Toward a Benchmarking Data Set Able to Evaluate Ligand- and Structure-based Virtual Screening Using Public HTS Data. 343-353 - Lee Macomber, Mona S. Minkara, Robert P. Hausinger, Kenneth M. Merz Jr.:
Reduction of Urease Activity by Interaction with the Flap Covering the Active Site. 354-361
- Khaled H. Barakat, Anwar Anwar-Mohamed, Jack A. Tuszynski, Morris J. Robins, D. Lorne Tyrrell, Michael Houghton:
A Refined Model of the HCV NS5A Protein Bound to Daclatasvir Explains Drug-Resistant Mutations and Activity against Divergent Genotypes. 362-373 - Jie Xia, Ermias Lemma Tilahun, Eyob Hailu Kebede, Terry-Elinor Reid, Liang Ren Zhang, Xiang Simon Wang:
Comparative Modeling and Benchmarking Data Sets for Human Histone Deacetylases and Sirtuin Families. 374-388 - Robert Fraczkiewicz, Mario Lobell, Andreas H. Göller, Ursula Krenz, Rolf Schoenneis, Robert D. Clark, Alexander Hillisch:
Best of Both Worlds: Combining Pharma Data and State of the Art Modeling Technology To Improve in Silico pKa Prediction. 389-397 - Christoph Scholz, Sabine Knorr, Kay Hamacher, Boris Schmidt:
DOCKTITE - A Highly Versatile Step-by-Step Workflow for Covalent Docking and Virtual Screening in the Molecular Operating Environment. 398-406 - Wenbo Yu, Sirish Kaushik Lakkaraju, E. Prabhu Raman, Lei Fang, Alexander D. MacKerell Jr.:
Pharmacophore Modeling Using Site-Identification by Ligand Competitive Saturation (SILCS) with Multiple Probe Molecules. 407-420 - Petar M. Mitrasinovic:
Sequence-Dependent Binding of Flavonoids to Duplex DNA. 421-433 - Bo-Han Su, Yi-shu Tu, Olivia A. Lin, Yeu-Chern Harn, Meng-yu Shen, Yufeng J. Tseng:
Rule-Based Classification Models of Molecular Autofluorescence. 434-445
- Hiroaki Iwata, Ryusuke Sawada, Sayaka Mizutani, Yoshihiro Yamanishi:
Systematic Drug Repositioning for a Wide Range of Diseases with Integrative Analyses of Phenotypic and Molecular Data. 446-459
- Thomas Sander, Joël Freyss, Modest von Korff, Christian Rufener:
DataWarrior: An Open-Source Program For Chemistry Aware Data Visualization And Analysis. 460-473
- Nadine Schneider, Daniel M. Lowe, Roger A. Sayle, Gregory A. Landrum:
Corrections to "Development of a Novel Fingerprint for Chemical Reactions and Its Application to Large-Scale Reaction Classification and Similarity". 474
Volume 55, Number 3, March 2015
- Jie Liu, Renxiao Wang:
Classification of Current Scoring Functions. 475-482 - Christian Kramer, Julian E. Fuchs, Klaus R. Liedl:
Strong Nonadditivity as a Key Structure-Activity Relationship Feature: Distinguishing Structural Changes from Assay Artifacts. 483-494
- Jérémie Mortier, Elisabeth K. Nyakatura, Oliver Reimann, Susanne Huhmann, Jan O. Daldrop, Carsten Baldauf, Gerhard Wolber, Markus Miettinen, Beate Koksch:
Coiled-Coils in Phage Display Screening: Insight into Exceptional Selectivity Provided by Molecular Dynamics. 495-500
- Aileen E. Day, Simon J. Coles, Colin L. Bird, Jeremy G. Frey, Richard J. Whitby, Valery Tkachenko, Antony J. Williams:
ChemTrove: Enabling a Generic ELN To Support Chemistry through the Use of Transferable Plug-ins and Online Data Sources. 501-509 - Chihae Yang, Aleksey Tarkhov, Jörg Marusczyk, Bruno Bienfait, Johann Gasteiger, Thomas Kleinöder, Tomasz Magdziarz, Oliver Sacher, Christof H. Schwab, Johannes Schwöbel, Lothar Terfloth, Kirk Arvidson, Ann Richard, Andrew P. Worth, James Rathman:
New Publicly Available Chemical Query Language, CSRML, To Support Chemotype Representations for Application to Data Mining and Modeling. 510-528 - Chetan Rupakheti, Aaron Virshup, Weitao Yang, David N. Beratan:
Strategy To Discover Diverse Optimal Molecules in the Small Molecule Universe. 529-537
- Andrea Volkamer, Sameh Eid, Samo Turk, Sabrina Jaeger, Friedrich Rippmann, Simone Fulle:
Pocketome of Human Kinases: Prioritizing the ATP Binding Sites of (Yet) Untapped Protein Kinases for Drug Discovery. 538-549 - David Rodríguez, Zhang-Guo Gao, Steven M. Moss, Kenneth A. Jacobson, Jens Carlsson:
Molecular Docking Screening Using Agonist-Bound GPCR Structures: Probing the A2A Adenosine Receptor. 550-563 - Danny E. P. Vanpoucke, Julianna Oláh, Frank De Proft, Veronique Van Speybroeck, Goedele Roos:
Convergence of Atomic Charges with the Size of the Enzymatic Environment. 564-571 - Zhiwei Feng, Larry V. Pearce, Xiaomeng Xu, Xiaole Yang, Peng Yang, Peter M. Blumberg, Xiang-Qun Xie:
Structural Insight into Tetrameric hTRPV1 from Homology Modeling, Molecular Docking, Molecular Dynamics Simulation, Virtual Screening, and Bioassay Validations. 572-588 - Luigi Capoferri, Alessio Lodola, Silvia Rivara, Marco Mor:
Quantum Mechanics/Molecular Mechanics Modeling of Covalent Addition between EGFR-Cysteine 797 and N-(4-Anilinoquinazolin-6-yl) Acrylamide. 589-599
- Fergal J. Duffy, Darragh O'Donovan, Marc Devocelle, Niamh Moran, David J. O'Connell, Denis C. Shields:
Virtual Screening Using Combinatorial Cyclic Peptide Libraries Reveals Protein Interfaces Readily Targetable by Cyclic Peptides. 600-613 - Quanjie Li, Soo-Kyung Kim, William A. Goddard III, Guangju Chen, Hongwei Tan:
Predicted Structures for Kappa Opioid G-Protein Coupled Receptor Bound to Selective Agonists. 614-627 - Veronika Navrátilová, Markéta Paloncýová, Michaela Kajsová, Karel Berka, Michal Otyepka:
Effect of Cholesterol on the Structure of Membrane-Attached Cytochrome P450 3A4. 628-635 - Caterina Bianchi, Ronen Zangi:
Molecular Dynamics Study of the Recognition of Dimethylated CpG Sites by MBD1 Protein. 636-644 - Alexander L. Perryman, Weixuan Yu, Xin Wang, Sean Ekins, Stefano Forli, Shao-Gang Li, Joel S. Freundlich, Peter J. Tonge, Arthur J. Olson:
A Virtual Screen Discovers Novel, Fragment-Sized Inhibitors of Mycobacterium tuberculosis InhA. 645-659
- Rasmus Leth, Patrik Rydberg, Flemming Steen Jørgensen, Lars Olsen:
Density Functional Theory Study on the Formation of Reactive Benzoquinone Imines by Hydrogen Abstraction. 660-666 - Giulio Poli, Niccolò Giuntini, Adriano Martinelli, Tiziano Tuccinardi:
Application of a FLAP-Consensus Docking Mixed Strategy for the Identification of New Fatty Acid Amide Hydrolase Inhibitors. 667-675 - Andrew Anighoro, Dagmar Stumpfe, Kathrin Heikamp, Kristin Beebe, Leonard M. Neckers, Jürgen Bajorath, Giulio Rastelli:
Computational Polypharmacology Analysis of the Heat Shock Protein 90 Interactome. 676-686 - Markus O. Zimmermann, Andreas Lange, Frank M. Boeckler:
Evaluating the Potential of Halogen Bonding in Molecular Design: Automated Scaffold Decoration Using the New Scoring Function XBScore. 687-699 - Sirish Kaushik Lakkaraju, Wenbo Yu, E. Prabhu Raman, Alena V. Hershfeld, Lei Fang, Deepak Deshpande, Alexander D. MacKerell Jr.:
Mapping Functional Group Free Energy Patterns at Protein Occluded Sites: Nuclear Receptors and G-Protein Coupled Receptors. 700-708
- Mai Hamdalla, Sanguthevar Rajasekaran, David F. Grant, Ion I. Mandoiu:
Metabolic Pathway Predictions for Metabolomics: A Molecular Structure Matching Approach. 709-718
Volume 55, Number 4, April 2015
- Kenneth M. Merz Jr., Matthias Rarey, Alexander Tropsha, Habibah A. Wahab:
Letter from the Editors. 719-720
- Demian Riccardi, Jerry M. Parks, Alexander Johs, Jeremy C. Smith:
HackaMol: An Object-Oriented Modern Perl Library for Molecular Hacking on Multiple Scales. 721-726
- Shuai Liu, Lingle Wang, David L. Mobley:
Is Ring Breaking Feasible in Relative Binding Free Energy Calculations? 727-735 - Xiang-Wei Zhu, Yan-Jun Xin, Hui-Lin Ge:
Recursive Random Forests Enable Better Predictive Performance and Model Interpretation than Variable Selection by LASSO. 736-746
- Nan Liu, Jeffrey R. Van Voorst, John B. Johnston, Leslie A. Kuhn:
CholMine: Determinants and Prediction of Cholesterol and Cholate Binding Across Nonhomologous Protein Structures. 747-759 - Anju C. Pushkaran, Namrata Nataraj, Nisha Nair, Friedrich Götz, Raja Biswas, C. Gopi Mohan:
Understanding the Structure-Function Relationship of Lysozyme Resistance in Staphylococcus aureus by Peptidoglycan O-Acetylation Using Molecular Docking, Dynamics, and Lysis Assay. 760-770 - Eva Nittinger, Nadine Schneider, Gudrun Lange, Matthias Rarey:
Evidence of Water Molecules - A Statistical Evaluation of Water Molecules Based on Electron Density. 771-783 - Hua Wan, Shan Chang, Jianping Hu, Yuan-xin Tian, Xu-hong Tian:
Molecular Dynamics Simulations of Ternary Complexes: Comparisons of LEAFY Protein Binding to Different DNA Motifs. 784-794 - Bruno L. Victor, Diana Lousa, Jorge M. Antunes, Cláudio M. Soares:
Self-Assembly Molecular Dynamics Simulations Shed Light into the Interaction of the Influenza Fusion Peptide with a Membrane Bilayer. 795-805 - Amanda E. Wakefield, William M. Wuest, Vincent A. Voelz:
Molecular Simulation of Conformational Pre-Organization in Cyclic RGD Peptides. 806-813 - Tobias Linder, Shizhen Wang, Eva-Maria Zangerl-Plessl, Colin G. Nichols, Anna Stary-Weinzinger:
Molecular Dynamics Simulations of KirBac1.1 Mutants Reveal Global Gating Changes of Kir Channels. 814-822
- Sabina Smusz, Stefan Mordalski, Jagna Witek, Krzysztof Rataj, Rafal Kafel, Andrzej J. Bojarski:
Multi-Step Protocol for Automatic Evaluation of Docking Results Based on Machine Learning Methods - A Case Study of Serotonin Receptors 5-HT6 and 5-HT7. 823-832 - Fang Bai, Sha Liao, Junfeng Gu, Hualiang Jiang, Xicheng Wang, Honglin Li:
An Accurate Metalloprotein-Specific Scoring Function and Molecular Docking Program Devised by a Dynamic Sampling and Iteration Optimization Strategy. 833-847 - Chinmayee Choudhury, U. Deva Priyakumar, G. Narahari Sastry:
Dynamics Based Pharmacophore Models for Screening Potential Inhibitors of Mycobacterial Cyclopropane Synthase. 848-860 - Xuben Hou, Jintong Du, Renshuai Liu, Yi Zhou, Minyong Li, Wenfang Xu, Hao Fang:
Enhancing the Sensitivity of Pharmacophore-Based Virtual Screening by Incorporating Customized ZBG Features: A Case Study Using Histone Deacetylase 8. 861-871
- Mohammad Moghadasi, Hanieh Mirzaei, Artem B. Mamonov, Pirooz Vakili, Sandor Vajda, Ioannis Ch. Paschalidis, Dima Kozakov:
The Impact of Side-Chain Packing on Protein Docking Refinement. 872-881 - Alexandre Borrel, Leslie Regad, Henri Xhaard, Michel Petitjean, Anne-Claude Camproux:
PockDrug: A Model for Predicting Pocket Druggability That Overcomes Pocket Estimation Uncertainties. 882-895
- Nikolaus Stiefl, Peter Gedeck, Donovan Chin, Peter Hunt, Mika K. Lindvall, Katrin Spiegel, Clayton Springer, Scott Biller, Christoph L. Buenemann, Takanori Kanazawa, Mitsunori Kato, Richard A. Lewis, Eric J. Martin, Valery R. Polyakov, Ruben Tommasi, John H. Van Drie, Brian Vash, Lewis Whitehead, Yongjin Xu, Ruben Abagyan, Eugene Raush, Maxim Totrov:
FOCUS - Development of a Global Communication and Modeling Platform for Applied and Computational Medicinal Chemists. 896-908
Volume 55, Number 5, May 2015
- Matt J. Harvey, Gianni De Fabritiis:
AceCloud: Molecular Dynamics Simulations in the Cloud. 909-914
- Xavier Lucas, Björn A. Grüning, Stefan Bleher, Stefan Günther:
The Purchasable Chemical Space: A Detailed Picture. 915-924 - Jean-Philippe Métivier, Alban Lepailleur, Aleksey Buzmakov, Guillaume Poezevara, Bruno Crémilleux, Sergei O. Kuznetsov, Jérémie Le Goff, Amedeo Napoli, Ronan Bureau, Bertrand Cuissart:
Discovering Structural Alerts for Mutagenicity Using Stable Emerging Molecular Patterns. 925-940 - Péter Englert, Péter Kovács:
Efficient Heuristics for Maximum Common Substructure Search. 941-955 - Mateusz Maciejewski, Anne Mai Wassermann, Meir Glick, Eugen Lounkine:
Experimental Design Strategy: Weak Reinforcement Leads to Increased Hit Rates and Enhanced Chemical Diversity. 956-962 - Ankita Garg, Catherine G. Enright, Michael G. Madden:
Improving Spectral Library Search by Redefining Similarity Measures. 963-971
- Jed Zaretzki, Kevin Michael Boehm, Sanjay Joshua Swamidass:
Improved Prediction of CYP-Mediated Metabolism with Chemical Fingerprints. 972-982 - Andreas Truszkowski, Karina van den Broek, Hubert Kuhn, Achim Zielesny, Matthias Epple:
Mesoscopic Simulation of Phospholipid Membranes, Peptides, and Proteins with Molecular Fragment Dynamics. 983-997 - Xiliang Yan, Jianfen Fan, Yi Yu, Jian Xu, Mingming Zhang:
Transport Behavior of a Single Ca2+, K+, and Na+ in a Water-Filled Transmembrane Cyclic Peptide Nanotube. 998-1011 - Qiyao Zhang, Longjiu Cheng:
Structural Determination of (Al2O3)n (n = 1-15) Clusters Based on Graphic Processing Unit. 1012-1020
- Wei Ye, Dingjue Ji, Wei Wang, Ray Luo, Hai-Feng Chen:
Test and Evaluation of ff99IDPs Force Field for Intrinsically Disordered Proteins. 1021-1029
- Sabine Schultes, Albert J. Kooistra, Henry F. Vischer, Saskia Nijmeijer, Eric E. J. Haaksma, Rob Leurs, Iwan J. P. de Esch, Chris de Graaf:
Combinatorial Consensus Scoring for Ligand-Based Virtual Fragment Screening: A Comparative Case Study for Serotonin 5-HT3A, Histamine H1, and Histamine H4 Receptors. 1030-1044 - Albert J. Kooistra, Rob Leurs, Iwan J. P. de Esch, Chris de Graaf:
Structure-Based Prediction of G-Protein-Coupled Receptor Ligand Function: A β-Adrenoceptor Case Study. 1045-1061 - Jarmila Husby, Giovanni Bottegoni, Irina Kufareva, Ruben Abagyan, Andrea Cavalli:
Structure-Based Predictions of Activity Cliffs. 1062-1076
- Cristian R. Munteanu, António César Pimenta, Carlos Fernandez-Lozano, André Melo, M. N. D. S. Cordeiro, Irina S. Moreira:
Solvent Accessible Surface Area-Based Hot-Spot Detection Methods for Protein-Protein and Protein-Nucleic Acid Interfaces. 1077-1086
Volume 55, Number 6, June 2015
- Markus Wagener, Frank Oellien, Uli Fechner, Matthias Rarey:
10th ICCS/GCC Conference: 40 Years of Cheminformatics. 1087
- Stanislav Geidl, Radka Svobodová Vareková, Veronika Bendová, Lukás Petrusek, Crina-Maria Ionescu, Zdenek Jurka, Ruben Abagyan, Jaroslav Koca:
How Does the Methodology of 3D Structure Preparation Influence the Quality of pKa Prediction? 1088-1097 - Robert P. Sheridan:
The Relative Importance of Domain Applicability Metrics for Estimating Prediction Errors in QSAR Varies with Training Set Diversity. 1098-1107 - Tatsuya Okuno, Koya Kato, Tomoki P. Terada, Masaki Sasai, George Chikenji:
VS-APPLE: A Virtual Screening Algorithm Using Promiscuous Protein-Ligand Complexes. 1108-1119 - Nidhi Singh, Sameer Tiwari, Kishore K. Srivastava, Mohammad Imran Siddiqi:
Identification of Novel Inhibitors of Mycobacterium tuberculosis PknG Using Pharmacophore Based Virtual Screening, Docking, Molecular Dynamics Simulation, and Their Biological Evaluation. 1120-1129 - Sriram Tyagarajan, Christopher T. Lowden, Zhengwei Peng, Kevin D. Dykstra, Edward C. Sherer, Shane W. Krska:
Heterocyclic Regioisomer Enumeration (HREMS): A Cheminformatics Design Tool. 1130-1135 - Jenny Balfer, Jürgen Bajorath:
Visualization and Interpretation of Support Vector Machine Activity Predictions. 1136-1147
- Aneta Jezierska, Jaroslaw J. Panek:
"Zwitterionic Proton Sponge" Hydrogen Bonding Investigations on the Basis of Car-Parrinello Molecular Dynamics. 1148-1157