Journal of Chemical Information and Modeling

Title Publication Date Language Citations
ChemCalc: A Building Block for Tomorrow’s Chemical Infrastructure2013/04/30English291
A Historical Excursus on the Statistical Validation Parameters for QSAR Models: A Clarification Concerning Metrics and Terminology2016/06/03English290
The Blue Obelisk—Interoperability in Chemical Informatics2006/02/22English289
OriginPro 9.1: Scientific Data Analysis and Graphing Software—Software Review2014/04/25English288
Virtual Exploration of the Chemical Universe up to 11 Atoms of C, N, O, F:  Assembly of 26.4 Million Structures (110.9 Million Stereoisomers) and Analysis for New Ring Systems, Stereochemistry, Physicochemical Properties, Compound Classes, and Drug Discovery2007/01/30English286
Combining Global and Local Measures for Structure-Based Druggability Predictions2012/01/05English285
Comparison of Topological, Shape, and Docking Methods in Virtual Screening2007/06/26English283
Small Molecule Conformational Preferences Derived from Crystal Structure Data. A Medicinal Chemistry Focused Analysis2008/01/01English282
Critical Assessment of QSAR Models of Environmental Toxicity against Tetrahymena pyriformis: Focusing on Applicability Domain and Overfitting by Variable Selection2008/08/26English281
ZINC20—A Free Ultralarge-Scale Chemical Database for Ligand Discovery2020/10/29English273
Halogen Bond: Its Role beyond Drug–Target Binding Affinity for Drug Discovery and Development2014/01/06English270
Recognizing Pitfalls in Virtual Screening: A Critical Review2012/04/06English269
Molecular Field Extrema as Descriptors of Biological Activity:  Definition and Validation2006/01/11English269
Optimizing Fragment and Scaffold Docking by Use of Molecular Interaction Fingerprints2006/12/09English267
Extreme Gradient Boosting as a Method for Quantitative Structure–Activity Relationships2016/12/13English267
Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction2017/07/25English258
GPU-Accelerated Molecular Dynamics and Free Energy Methods in Amber18: Performance Enhancements and New Features2018/09/10English257
ChemDataExtractor: A Toolkit for Automated Extraction of Chemical Information from the Scientific Literature2016/10/06English256
The Scaffold Tree − Visualization of the Scaffold Universe by Hierarchical Scaffold Classification2006/12/02English255
Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments2010/05/07English254
Validation Studies of the Site-Directed Docking Program LibDock2007/11/01English247
LowModeMD—Implicit Low-Mode Velocity Filtering Applied to Conformational Search of Macrocycles and Protein Loops2010/04/29English246
Comparative Assessment of Scoring Functions on an Updated Benchmark: 2. Evaluation Methods and General Results2014/06/02English243
New and Original pKa Prediction Method Using Grid Molecular Interaction Fields2007/10/02English242
Novel Method for Generating Structure-Based Pharmacophores Using Energetic Analysis2009/09/17English234
Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation2010/01/20English233
Maximum Unbiased Validation (MUV) Data Sets for Virtual Screening Based on PubChem Bioactivity Data2009/01/22English229
Estimation of ADME Properties with Substructure Pattern Recognition2010/05/18English228
NNScore 2.0: A Neural-Network Receptor–Ligand Scoring Function2011/11/03English227
Evaluation of AutoDock and AutoDock Vina on the CASF-2013 Benchmark2018/07/10English226