5.5(top 5%)
impact factor
6.3K(top 5%)
papers
237.9K(top 2%)
citations
165(top 2%)
h-index
5.8(top 5%)
impact factor
7.6K
all documents
257.9K
doc citations
322(top 1%)
g-index

Top Articles

#TitleJournalYearCitations
1Extended-Connectivity FingerprintsJournal of Chemical Information and Modeling20104,447
2SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rulesJournal of Chemical Information and Modeling19884,217
3LigPlot+: Multiple Ligand–Protein Interaction Diagrams for Drug DiscoveryJournal of Chemical Information and Modeling20114,148
4ZINC − A Free Database of Commercially Available Compounds for Virtual ScreeningJournal of Chemical Information and Modeling20053,366
5g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA CalculationsJournal of Chemical Information and Modeling20143,304
6Basis Set Exchange:  A Community Database for Computational SciencesJournal of Chemical Information and Modeling20072,685
7ZINC 15 – Ligand Discovery for EveryoneJournal of Chemical Information and Modeling20152,194
8Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics SimulationsJournal of Chemical Information and Modeling20112,005
9ZINC: A Free Tool to Discover Chemistry for BiologyJournal of Chemical Information and Modeling20121,985
10LigandScout:  3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening FiltersJournal of Chemical Information and Modeling20051,576
11AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python BindingsJournal of Chemical Information and Modeling20211,481
12admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET PropertiesJournal of Chemical Information and Modeling20121,439
13Automation of the CHARMM General Force Field (CGenFF) I: Bond Perception and Atom TypingJournal of Chemical Information and Modeling20121,409
14Improved Docking of Polypeptides with GlideJournal of Chemical Information and Modeling20131,407
15Identifying and Characterizing Binding Sites and Assessing DruggabilityJournal of Chemical Information and Modeling20091,308
16Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural DatabaseJournal of Chemical Information and Modeling20101,302
17Automation of the CHARMM General Force Field (CGenFF) II: Assignment of Bonded Parameters and Partial Atomic ChargesJournal of Chemical Information and Modeling20121,278
18New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences CommunityJournal of Chemical Information and Modeling20191,244
19DataWarrior: An Open-Source Program For Chemistry Aware Data Visualization And AnalysisJournal of Chemical Information and Modeling20151,111
20Empirical Scoring Functions for Advanced Protein−Ligand Docking with PLANTSJournal of Chemical Information and Modeling20091,033
21Atomic physicochemical parameters for three dimensional structure directed quantitative structure-activity relationships. 4. Additional parameters for hydrophobic and dispersive interactions and their application for an automated superposition of certain naturally occurring nucleoside antibioticsJournal of Chemical Information and Modeling19891,029
22TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics TrajectoriesJournal of Chemical Information and Modeling2011930
23Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17Journal of Chemical Information and Modeling2012871
24Deep Neural Nets as a Method for Quantitative Structure–Activity RelationshipsJournal of Chemical Information and Modeling2015840
25Analyzing Learned Molecular Representations for Property PredictionJournal of Chemical Information and Modeling2019773
26y-Randomization and Its Variants in QSPR/QSARJournal of Chemical Information and Modeling2007706
27Lessons Learned in Empirical Scoring with smina from the CSAR 2011 Benchmarking ExerciseJournal of Chemical Information and Modeling2013675
28Evaluating Virtual Screening Methods:  Good and Bad Metrics for the “Early Recognition” ProblemJournal of Chemical Information and Modeling2007667
29Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling ResearchJournal of Chemical Information and Modeling2010611
30FRED Pose Prediction and Virtual Screening AccuracyJournal of Chemical Information and Modeling2011606
31Computation of Octanol−Water Partition Coefficients by Guiding an Additive Model with KnowledgeJournal of Chemical Information and Modeling2007601
32On Outliers and Activity CliffsWhy QSAR Often DisappointsJournal of Chemical Information and Modeling2006597
33Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation CoefficientJournal of Chemical Information and Modeling2011589
34KDEEP: Protein–Ligand Absolute Binding Affinity Prediction via 3D-Convolutional Neural NetworksJournal of Chemical Information and Modeling2018586
35Protein–Ligand Scoring with Convolutional Neural NetworksJournal of Chemical Information and Modeling2017578
36iLOGP: A Simple, Robust, and Efficient Description of n-Octanol/Water Partition Coefficient for Drug Design Using the GB/SA ApproachJournal of Chemical Information and Modeling2014560
37Omicron Variant (B.1.1.529): Infectivity, Vaccine Breakthrough, and Antibody ResistanceJournal of Chemical Information and Modeling2022507
38Beware of R2: Simple, Unambiguous Assessment of the Prediction Accuracy of QSAR and QSPR ModelsJournal of Chemical Information and Modeling2015495
39Comments on the Definition of the Q2 Parameter for QSAR ValidationJournal of Chemical Information and Modeling2009483
40External Validation and Prediction Employing the Predictive Squared Correlation Coefficient — Test Set Activity Mean vs Training Set Activity MeanJournal of Chemical Information and Modeling2008461
41Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical ConsiderationsJournal of Chemical Information and Modeling2017458
42Comparative Assessment of Scoring Functions on a Diverse Test SetJournal of Chemical Information and Modeling2009444
43MCPB.py: A Python Based Metal Center Parameter BuilderJournal of Chemical Information and Modeling2016416
44A Common Reference Framework for Analyzing/Comparing Proteins and Ligands. Fingerprints for Ligands And Proteins (FLAP):  Theory and ApplicationJournal of Chemical Information and Modeling2007410
45Real External Predictivity of QSAR Models. Part 2. New Intercomparable Thresholds for Different Validation Criteria and the Need for Scatter Plot InspectionJournal of Chemical Information and Modeling2012408
46Deep Architectures and Deep Learning in Chemoinformatics: The Prediction of Aqueous Solubility for Drug-Like MoleculesJournal of Chemical Information and Modeling2013408
47Managing the Computational Chemistry Big Data Problem: The ioChem-BD PlatformJournal of Chemical Information and Modeling2015403
48Comparative Studies on Some Metrics for External Validation of QSPR ModelsJournal of Chemical Information and Modeling2012399
49Mol2vec: Unsupervised Machine Learning Approach with Chemical IntuitionJournal of Chemical Information and Modeling2018398
50Comparison of Several Molecular Docking Programs: Pose Prediction and Virtual Screening AccuracyJournal of Chemical Information and Modeling2009387