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ORCIDJournal of Chemical Information and Modeling, Volume 54
Volume 54, Number 1, January 2014
- Alexander Golbraikh, Eugene N. Muratov, Denis Fourches
, Alexander Tropsha:
Data Set Modelability by QSAR. 1-4
- Steven M. Kearnes, Imran S. Haque, Vijay S. Pande:
SCISSORS: Practical Considerations. 5-15 - Aliuska Duardo-Sánchez, Cristian R. Munteanu, Pablo Riera-Fernández, Antonio López-Díaz, Alejandro Pazos, Humberto González Díaz:
Modeling Complex Metabolic Reactions, Ecological Systems, and Financial and Legal Networks with MIANN Models Based on Markov-Wiener Node Descriptors. 16-29 - Ammar Abdo, Valérie Leclère, Philippe Jacques, Naomie Salim, Maude Pupin:
Prediction of New Bioactive Molecules using a Bayesian Belief Network. 30-36 - Matthew K. Matlock, S. Joshua Swamidass:
Sharing Chemical Relationships Does Not Reveal Structures. 37-48 - Kentaro Kawai, Naoya Nagata, Yoshimasa Takahashi:
De Novo Design of Drug-Like Molecules by a Fragment-Based Molecular Evolutionary Approach. 49-56 - Tina M. Kouri, Mahendra Awale, James K. Slyby, Jean-Louis Reymond, Dinesh P. Mehta:
"Social" Network of Isomers Based on Bond Count Distance: Algorithms. 57-68 - Zhijian Xu, Zhuo Yang, Yingtao Liu, Yunxiang Lu, Kaixian Chen, Weiliang Zhu:
Halogen Bond: Its Role beyond Drug-Target Binding Affinity for Drug Discovery and Development. 69-78 - N. Yi Mok, Ruth Brenk, Nathan Brown:
Increasing the Coverage of Medicinal Chemistry-Relevant Space in Commercial Fragments Screening. 79-85
- Jaroslaw J. Panek, Aneta Jezierska-Mazzarello, Pawel Lipkowski, Agata Martyniak, Aleksander Filarowski:
Comparison of Resonance Assisted and Charge Assisted Effects in Strengthening of Hydrogen Bonds in Dipyrrins. 86-95 - Yocheved Gilad, Hanoch Senderowitz:
Docking Studies on DNA Intercalators. 96-107 - Clara D. Christ, Thomas Fox:
Accuracy Assessment and Automation of Free Energy Calculations for Drug Design. 108-120 - Lukas Wirz, Ralf Tonner, James Avery, Peter Schwerdtfeger:
Structure and Properties of the Nonface-Spiral Fullerenes T-C380, D3-C384, D3-C440, and D3-C672 and Their Halma and Leapfrog Transforms. 121-130 - Konrad Hinsen:
MOSAIC: A Data Model and File Formats for Molecular Simulations. 131-137 - Inna Slynko, Michael Scharfe, Tobias Rumpf, Julia Eib, Eric Metzger, Roland Schüle, Manfred Jung, Wolfgang Sippl:
Virtual Screening of PRK1 Inhibitors: Ensemble Docking, Rescoring Using Binding Free Energy Calculation and QSAR Model Development. 138-150 - Balder Lai, Gábor Nagy, José Antonio Garate, Chris Oostenbrink:
Entropic and Enthalpic Contributions to Stereospecific Ligand Binding from Enhanced Sampling Methods. 151-158
- Setareh Tasdighian, Luisa Di Paola, Micol De Ruvo, Paola Paci, Daniele Santoni, Pasquale Palumbo, Giampiero Mei, Almerinda Di Venere, Alessandro Giuliani:
Modules Identification in Protein Structures: The Topological and Geometrical Solutions. 159-168 - Davide Sabbadin, Antonella Ciancetta, Stefano Moro:
Bridging Molecular Docking to Membrane Molecular Dynamics To Investigate GPCR-Ligand Recognition: The Human A2A Adenosine Receptor as a Key Study. 169-183 - Anat Levit, Thijs Beuming, Goran Krilov, Woody Sherman, Masha Y. Niv:
Predicting GPCR Promiscuity Using Binding Site Features. 184-194 - Elisabetta Moroni, Huiping Zhao, Brian S. J. Blagg, Giorgio Colombo:
Exploiting Conformational Dynamics in Drug Discovery: Design of C-Terminal Inhibitors of Hsp90 with Improved Activities. 195-208 - Panagiotis I. Koukos, Nicholas M. Glykos:
On the Application of Good-Turing Statistics to Quantify Convergence of Biomolecular Simulations. 209-217
- Freya Klepsch, Poongavanam Vasanthanathan, Gerhard F. Ecker:
Ligand and Structure-Based Classification Models for Prediction of P-Glycoprotein Inhibitors. 218-229 - Alexios Koutsoukas, Shardul Paricharak, Warren R. J. D. Galloway, David R. Spring, Adriaan P. IJzerman, Robert C. Glen, David Marcus, Andreas Bender:
How Diverse Are Diversity Assessment Methods? A Comparative Analysis and Benchmarking of Molecular Descriptor Space. 230-242 - Trayder Thomas, Kimberley C. McLean, Fiona M. McRobb, David T. Manallack, David K. Chalmers, Elizabeth Yuriev:
Homology Modeling of Human Muscarinic Acetylcholine Receptors. 243-253 - Joshua Pottel, Eric Therrien, James L. Gleason, Nicolas Moitessier:
Docking Ligands into Flexible and Solvated Macromolecules. 6. Development and Application to the Docking of HDACs and other Zinc Metalloenzymes Inhibitors. 254-265
- Gábor Nagy, Chris Oostenbrink:
Dihedral-Based Segment Identification and Classification of Biopolymers I: Proteins. 266-277 - Gábor Nagy, Chris Oostenbrink:
Dihedral-Based Segment Identification and Classification of Biopolymers II: Polynucleotides. 278-288 - Guillaume Bouvier, Nathalie Duclert-Savatier, Nathan Desdouits, Djalal Meziane-Cherif, Arnaud Blondel, Patrice Courvalin, Michael Nilges, Thérèse E. Malliavin:
Functional Motions Modulating VanA Ligand Binding Unraveled by Self-Organizing Maps. 289-301 - María Larriva, Antonio Rey:
Design of a Rotamer Library for Coarse-Grained Models in Protein-Folding Simulations. 302-313
- Javier Klett, Álvaro Cortés Cabrera, Rubén Gil-Redondo, Federico Gago, Antonio Morreale:
ALFA: Automatic Ligand Flexibility Assignment. 314-323 - Xiaohua Zhang, Sergio E. Wong, Felice C. Lightstone:
Toward Fully Automated High Performance Computing Drug Discovery: A Massively Parallel Virtual Screening Pipeline for Docking and Molecular Mechanics/Generalized Born Surface Area Rescoring to Improve Enrichment. 324-337 - Ning-Ning Wei, Adel Hamza:
SABRE: Ligand/Structure-Based Virtual Screening Approach Using Consensus Molecular-Shape Pattern Recognition. 338-346 - Maciej Wójcikowski, Piotr Zielenkiewicz, Pawel Siedlecki:
DiSCuS: An Open Platform for (Not Only) Virtual Screening Results Management. 347-354
Volume 54, Number 2, February 2014
- Prakash Chandra Rathi, Hans Wolfgang Höffken, Holger Gohlke:
Quality Matters: Extension of Clusters of Residues with Good Hydrophobic Contacts Stabilize (Hyper)Thermophilic Proteins. 355-361 - Paola Bisignano, Stefan Doerr, Matt J. Harvey, Angelo D. Favia, Andrea Cavalli, Gianni De Fabritiis:
Kinetic Characterization of Fragment Binding in AmpC β-Lactamase by High-Throughput Molecular Simulations. 362-366 - Veronika Temml, Constance V. Voss, Verena M. Dirsch, Daniela Schuster:
Discovery of New Liver X Receptor Agonists by Pharmacophore Modeling and Shape-Based Virtual Screening. 367-371 - Davide Sabbadin, Stefano Moro:
Supervised Molecular Dynamics (SuMD) as a Helpful Tool To Depict GPCR-Ligand Recognition Pathway in a Nanosecond Time Scale. 372-376
- Valery R. Polyakov, Neil D. Moorcroft, Amar Drawid:
Enrichment Analysis for Discovering Biological Associations in Phenotypic Screens. 377-386 - Peter Lind:
Construction and Use of Fragment-Augmented Molecular Hasse Diagrams. 387-395 - Alberto Massarotti, Angelo Brunco, Giovanni Sorba, Gian Cesare Tron:
ZINClick: A Database of 16 Million Novel, Patentable, and Readily Synthesizable 1, 4-Disubstituted Triazoles. 396-406 - Yongmei Pan, Tiejun Cheng, Yanli Wang, Stephen H. Bryant:
Pathway Analysis for Drug Repositioning Based on Public Database Mining. 407-418 - Reino Laatikainen, Tommi Hassinen, Juuso Lehtivarjo, Mika Tiainen, Juha Jungman, Tuulia Tynkkynen, Samuli-Petrus Korhonen, Matthias Niemitz, Pekka Poutiainen, Olli Jääskeläinen, Topi Väisänen, Janne Weisell, Pasi Soininen, Pekka Laatikainen, Henri Martonen, Kari Tuppurainen:
Comprehensive Strategy for Proton Chemical Shift Prediction: Linear Prediction with Nonlinear Corrections. 419-430 - Marko Toplak, Rok Mocnik, Matija Polajnar, Zoran Bosnic, Lars Carlsson, Catrin Hasselgren Arnby, Janez Demsar, Scott Boyer, Blaz Zupan, Jonna C. Stålring:
Assessment of Machine Learning Reliability Methods for Quantifying the Applicability Domain of QSAR Regression Models. 431-441 - Shilva Kayastha, Dilyana Dimova, Preeti Iyer, Martin Vogt, Jürgen Bajorath:
Large-Scale Assessment of Activity Landscape Feature Probabilities of Bioactive Compounds. 442-450 - Dagmar Stumpfe, Dilyana Dimova, Jürgen Bajorath:
Composition and Topology of Activity Cliff Clusters Formed by Bioactive Compounds. 451-461
- Yong-Liang Zhu, Paul Beroza, Dean R. Artis:
Including Explicit Water Molecules as Part of the Protein Structure in MM/PBSA Calculations. 462-469 - Jagdish Suresh Patel, Anna Berteotti, Simone Ronsisvalle, Walter Rocchia, Andrea Cavalli:
Steered Molecular Dynamics Simulations for Studying Protein-Ligand Interaction in Cyclin-Dependent Kinase 5. 470-480 - Maria Letizia Barreca, Nunzio Iraci, Giuseppe Manfroni, Rosy Gaetani, Chiara Guercini, Stefano Sabatini, Oriana Tabarrini, Violetta Cecchetti:
Accounting for Target Flexibility and Water Molecules by Docking to Ensembles of Target Structures: The HCV NS5B Palm Site I Inhibitors Case Study. 481-497 - Anastasia V. Rudik, Alexander V. Dmitriev, Alexey Lagunin, Dmitry Filimonov, Vladimir Poroikov:
Metabolism Site Prediction Based on Xenobiotic Structural Formulas and PASS Prediction Algorithm. 498-507 - Adrien B. Larsen, Jeffrey R. Wagner, Abhinandan Jain, Nagarajan Vaidehi:
Protein Structure Refinement of CASP Target Proteins Using GNEIMO Torsional Dynamics Method. 508-517 - William J. Allen, Robert C. Rizzo:
Implementation of the Hungarian Algorithm to Account for Ligand Symmetry and Similarity in Structure-Based Design. 518-529 - Harrison J. Hocker, Nandini Rambahal, Alemayehu A. Gorfe:
LIBSA - A Method for the Determination of Ligand-Binding Preference to Allosteric Sites on Receptor Ensembles. 530-538 - Patrisha Joseph Therese, Dinesh Manvar, Sridevi Kondepudi, Madhu Babu Battu, Dharmaranjan Sriram, Amartya Basu, Perumal Yogeeswari, Neerja Kaushik-Basu:
Multiple e-Pharmacophore Modeling, 3D-QSAR, and High-Throughput Virtual Screening of Hepatitis C Virus NS5B Polymerase Inhibitors. 539-552 - Anthony J. Green, Paul L. A. Popelier:
Theoretical Prediction of Hydrogen-Bond Basicity pKBHX Using Quantum Chemical Topology Descriptors. 553-561 - Michael R. Jones, Cong Liu, Angela K. Wilson:
Molecular Dynamics Studies of the Protein-Protein Interactions in Inhibitor of κB Kinase-β. 562-572
- Hui Wen Ng, Charles A. Laughton, Stephen W. Doughty:
Molecular Dynamics Simulations of the Adenosine A2a Receptor in POPC and POPE Lipid Bilayers: Effects of Membrane on Protein Behavior. 573-581 - Sergey A. Samsonov, Jan-Philip Gehrcke, M. Teresa Pisabarro:
Flexibility and Explicit Solvent in Molecular-Dynamics-Based Docking of Protein-Glycosaminoglycan Systems. 582-592 - Yufei Yue, Hong Guo:
Quantum Mechanical/Molecular Mechanical Study of Catalytic Mechanism and Role of Key Residues in Methylation Reactions Catalyzed by Dimethylxanthine Methyltransferase in Caffeine Biosynthesis. 593-600 - Christopher E. Dempsey, Dominic Wright, Charlotte K. Colenso, Richard B. Sessions, Jules C. Hancox:
Assessing hERG Pore Models As Templates for Drug Docking Using Published Experimental Constraints: The Inactivated State in the Context of Drug Block. 601-612 - Alexandra T. P. Carvalho, Marcel Swart:
Electronic Structure Investigation and Parametrization of Biologically Relevant Iron-Sulfur Clusters. 613-620
- Weiwei Xue, Yihe Ban, Huanxiang Liu, Xiaojun Yao:
Computational Study on the Drug Resistance Mechanism against HCV NS3/4A Protease Inhibitors Vaniprevir and MK-5172 by the Combination Use of Molecular Dynamics Simulation, Residue Interaction Network, and Substrate Envelope Analysis. 621-633 - Man Luo, Xiang Simon Wang, Bryan L. Roth, Alexander Golbraikh, Alexander Tropsha:
Application of Quantitative Structure-Activity Relationship Models of 5-HT1A Receptor Binding to Virtual Screening Identifies Novel and Potent 5-HT1A Ligands. 634-647 - Nagakumar Bharatham, Kavitha Bharatham, Anang A. Shelat, Donald Bashford:
Ligand Binding Mode Prediction by Docking: Mdm2/Mdmx Inhibitors as a Case Study. 648-659 - Richard D. Cramer, Bernd Wendt:
Template CoMFA: The 3D-QSAR Grail? 660-671
- Satoshi Yamasaki, Takatsugu Hirokawa, Kiyoshi Asai, Kazuhiko Fukui:
Tertiary Structure Prediction of RNA-RNA Complexes Using a Secondary Structure and Fragment-Based Method. 672-682 - Oleg A. Raevsky, Veniamin Yu. Grigor'ev, Daniel E. Polianczyk, Olga E. Raevskaja, John C. Dearden:
Calculation of Aqueous Solubility of Crystalline Un-Ionized Organic Chemicals and Drugs Based on Structural Similarity and Physicochemical Descriptors. 683-691
Volume 54, Number 3, March 2014
- Diane Joseph-McCarthy, Arthur J. Campbell, Gunther Kern, Demetri Moustakas:
Fragment-Based Lead Discovery and Design. 693-704
- Alexey V. Zakharov, Megan L. Peach, Markus Sitzmann, Marc C. Nicklaus:
QSAR Modeling of Imbalanced High-Throughput Screening Data in PubChem. 705-712 - Alexey V. Zakharov, Megan L. Peach, Markus Sitzmann, Marc C. Nicklaus:
A New Approach to Radial Basis Function Approximation and Its Application to QSAR. 713-719 - Violeta I. Pérez-Nueno, Arnaud Sinan Karaboga, Michel Souchet, David W. Ritchie:
GES Polypharmacology Fingerprints: A Novel Approach for Drug Repositioning. 720-734 - Jing Tang, Agnieszka Szwajda, Sushil Shakyawar, Tao Xu, Petteri Hintsanen, Krister Wennerberg, Tero Aittokallio:
Making Sense of Large-Scale Kinase Inhibitor Bioactivity Data Sets: A Comparative and Integrative Analysis. 735-743 - Humberto González Díaz, Diana María Herrera-Ibatá, Aliuska Duardo-Sánchez, Cristian R. Munteanu, Ricardo Alfredo Orbegozo-Medina, Alejandro Pazos:
ANN Multiscale Model of Anti-HIV Drugs Activity vs AIDS Prevalence in the US at County Level Based on Information Indices of Molecular Graphs and Social Networks. 744-755 - Sascha Urbaczek, Adrian Kolodzik, Matthias Rarey:
The Valence State Combination Model: A Generic Framework for Handling Tautomers and Protonation States. 756-766 - Marco Foscato, Giovanni Occhipinti, Vishwesh Venkatraman, Bjørn K. Alsberg, Vidar R. Jensen:
Automated Design of Realistic Organometallic Molecules from Fragments. 767-780 - Shagun Krishna, Deependra Kumar Singh, Sanjeev Meena, Dipak Datta, Mohammad Imran Siddiqi, Dibyendu Banerjee:
Pharmacophore-Based Screening and Identification of Novel Human Ligase I Inhibitors with Potential Anticancer Activity. 781-792 - Ruifeng Liu, Anders Wallqvist:
Merging Applicability Domains for in Silico Assessment of Chemical Mutagenicity. 793-800 - Disha Gupta-Ostermann, Veerabahu Shanmugasundaram, Jürgen Bajorath:
Neighborhood-Based Prediction of Novel Active Compounds from SAR Matrices. 801-809 - Juuso Lehtivarjo, Matthias Niemitz, Samuli-Petrus Korhonen:
Universal J-Coupling Prediction. 810-817
- Katarina Roos, Jenny Viklund, Johan Meuller, Karin Kaspersson, Mats Svensson:
Potency Prediction of β-Secretase (BACE-1) Inhibitors Using Density Functional Methods. 818-825 - Panagiotis L. Kastritis, João P. G. L. M. Rodrigues, Alexandre M. J. J. Bonvin:
HADDOCK2P2I: A Biophysical Model for Predicting the Binding Affinity of Protein-Protein Interaction Inhibitors. 826-836 - Martin Eklund, Ulf Norinder, Scott Boyer, Lars Carlsson:
Choosing Feature Selection and Learning Algorithms in QSAR. 837-843 - James L. McDonagh, Neetika Nath, Luna De Ferrari, Tanja Van Mourik, John B. O. Mitchell:
Uniting Cheminformatics and Chemical Theory To Predict the Intrinsic Aqueous Solubility of Crystalline Druglike Molecules. 844-856 - Christina Hayes, Daniel Ansbro, Maria Kontoyianni:
Elucidating Substrate Promiscuity in the Human Cytochrome 3A4. 857-869 - Ashutosh Kumar, Akihiro Ito, Misao Takemoto, Minoru Yoshida, Kam Y. J. Zhang:
Identification of 1, 2, 5-Oxadiazoles as a New Class of SENP2 Inhibitors Using Structure Based Virtual Screening. 870-880 - Kanin Wichapong, Alexander Rohe, Charlott Platzer, Inna Slynko, Frank Erdmann, Matthias Schmidt, Wolfgang Sippl:
Application of Docking and QM/MM-GBSA Rescoring to Screen for Novel Myt1 Kinase Inhibitors. 881-893 - Yao Sun, Rui Zhang, Ding Li, Lingling Feng, Di Wu, Lina Feng, Peipei Huang, Yanliang Ren, Jiangtao Feng, San Xiao, Jian Wan:
Pharmacophore-Based Virtual Screening and Experimental Validation of Novel Inhibitors against Cyanobacterial Fructose-1, 6-/Sedoheptulose-1, 7-bisphosphatase. 894-901 - Koteswara Rao Valasani, Jhansi Rani Vangavaragu, Victor Day, Shirley ShiDu Yan:
Structure Based Design, Synthesis, Pharmacophore Modeling, Virtual Screening, and Molecular Docking Studies for Identification of Novel Cyclophilin D Inhibitors. 902-912
- Ashini Bolia, Z. Nevin Gerek, S. Banu Ozkan:
BP-Dock: A Flexible Docking Scheme for Exploring Protein-Ligand Interactions Based on Unbound Structures. 913-925 - Gonzalo A. Jaña, Eduardo J. Delgado, Fabiola E. Medina:
How Important Is the Synclinal Conformation of Sulfonylureas To Explain the Inhibition of AHAS: A Theoretical Study. 926-932 - Mari Gabrielsen, Rafal Kurczab, Agata Siwek, Malgorzata Wolak, Aina Westrheim Ravna, Kurt Kristiansen, Irina Kufareva, Ruben Abagyan, Gabriel Nowak, Zdzislaw Chilmonczyk, Ingebrigt Sylte, Andrzej J. Bojarski:
Identification of Novel Serotonin Transporter Compounds by Virtual Screening. 933-943 - Pedro J. Ballester, Adrian Schreyer, Tom L. Blundell:
Does a More Precise Chemical Description of Protein-Ligand Complexes Lead to More Accurate Prediction of Binding Affinity? 944-955
- Flavio Ballante, Antonia Caroli, Richard B. Wickersham III, Rino Ragno:
Hsp90 Inhibitors, Part 1: Definition of 3-D QSAutogrid/R Models as a Tool for Virtual Screening. 956-969 - Antonia Caroli, Flavio Ballante, Richard B. Wickersham III, Federico Corelli, Rino Ragno:
Hsp90 Inhibitors, Part 2: Combining Ligand-Based and Structure-Based Approaches for Virtual Screening Application. 970-977 - Thomas Scior, Moritz Verhoff, Itzel Gutierrez-Aztatzi, Hermann P. T. Ammon, Stefan Laufer, Oliver Werz:
Interference of Boswellic Acids with the Ligand Binding Domain of the Glucocorticoid Receptor. 978-986 - Jens Kunze, Nickolay Todoroff, Petra Schneider, Tiago Rodrigues, Tim Geppert, Felix Reisen, Herman Schreuder, Joachim Saas, Gerhard Hessler, Karl-Heinz Baringhaus, Gisbert Schneider:
Targeting Dynamic Pockets of HIV-1 Protease by Structure-Based Computational Screening for Allosteric Inhibitors. 987-991
- Ashraf Yaseen, Yaohang Li:
Context-Based Features Enhance Protein Secondary Structure Prediction Accuracy. 992-1002
- Yifei Qi, Xi Cheng, Wei Han, Sunhwan Jo, Klaus Schulten, Wonpil Im:
CHARMM-GUI PACE CG Builder for Solution, Micelle, and Bilayer Coarse-Grained Simulations. 1003-1009
- Setareh Tasdighian, Luisa Di Paola, Micol De Ruvo, Paola Paci, Daniele Santoni, Pasquale Palumbo, Giampiero Mei, Almerinda Di Venere, Alessandro Giuliani:
Correction to Modules Identification in Protein Structures: The Topological and Geometrical Solutions. 1010
Volume 54, Number 4, April 2014
- Leo Ghemtio, Anne Soikkeli, Marjo Yliperttula, Jouni Hirvonen, Moshe Finel, Henri Xhaard:
SVM Classification and CoMSIA Modeling of UGT1A6 Interacting Molecules. 1011-1026 - Shungo Koichi, Masaki Arisaka, Hiroyuki Koshino, Atsushi Aoki, Satoru Iwata, Takeaki Uno, Hiroko Satoh:
Chemical Structure Elucidation from 13C NMR Chemical Shifts: Efficient Data Processing Using Bipartite Matching and Maximal Clique Algorithms. 1027-1035 - Adrián Kalászi, Dániel Szisz, Gábor Imre, Tímea Polgár:
Screen3D: A Novel Fully Flexible High-Throughput Shape-Similarity Search Method. 1036-1049 - Haibin Liu, Lirong Wang, Mingliang Lv, Rongrong Pei, Peibo Li, Zhong Pei, Yonggang Wang, Weiwei Su, Xiang-Qun Xie:
AlzPlatform: An Alzheimer's Disease Domain-Specific Chemogenomics Knowledgebase for Polypharmacology and Target Identification Research. 1050-1060 - Xiao Li, Lei Chen, Feixiong Cheng, Zengrui Wu, Hanping Bian, Congying Xu, Weihua Li, Guixia Liu, Xu Shen, Yun Tang:
In Silico Prediction of Chemical Acute Oral Toxicity Using Multi-Classification Methods. 1061-1069 - Sean Ekins, Richard Pottorf, Robert C. Reynolds, Antony J. Williams, Alex M. Clark, Joel S. Freundlich:
Looking Back to the Future: Predicting in Vivo Efficacy of Small Molecules versus Mycobacterium tuberculosis. 1070-1082 - Robert P. Sheridan:
Global Quantitative Structure-Activity Relationship Models vs Selected Local Models as Predictors of Off-Target Activities for Project Compounds. 1083-1092
- Tim Geppert, Bernd Beck:
Fuzzy Matched Pairs: A Means To Determine the Pharmacophore Impact on Molecular Interaction. 1093-1102 - Polina V. Oliferenko, Alexander A. Oliferenko, Adel S. Girgis, Dalia O. Saleh, Aladdin M. Srour, Riham F. George, Girinath G. Pillai, Chandramukhi S. Panda, C. Dennis Hall, Alan R. Katritzky:
Synthesis, Bioassay, and Molecular Field Topology Analysis of Diverse Vasodilatory Heterocycles. 1103-1116 - Mats Eriksson, Hongming Chen, Lars Carlsson, J. Willem M. Nissink, John G. Cumming, Ingemar Nilsson:
Beyond the Scope of Free-Wilson Analysis. 2 Can Distance Encoded R-Group Fingerprints Provide Interpretable Nonlinear Models? 1117-1128
- Indrajit Deb, Joanna Sarzynska, Lennart Nilsson, Ansuman Lahiri:
Conformational Preferences of Modified Uridines: Comparison of AMBER Derived Force Fields. 1129-1142