Journal of Chemical Information and Modeling

Title Publication Date Language Citations
Extended-Connectivity Fingerprints2010/04/28English3,853
LigPlot+: Multiple Ligand–Protein Interaction Diagrams for Drug Discovery2011/10/05English3,690
g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA Calculations2014/06/19English3,112
Basis Set Exchange:  A Community Database for Computational Sciences2007/04/12English2,568
ZINC − A Free Database of Commercially Available Compounds for Virtual Screening2004/12/14English2,291
Assessing the Performance of the MM/PBSA and MM/GBSA Methods. 1. The Accuracy of Binding Free Energy Calculations Based on Molecular Dynamics Simulations2010/11/30English1,844
ZINC 15 – Ligand Discovery for Everyone2015/11/09English1,820
ZINC: A Free Tool to Discover Chemistry for Biology2012/06/15English1,608
AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings2021/07/19English1,448
New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community2019/10/10English1,242
LigandScout:  3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters2004/11/24English1,222
admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties2012/11/01English1,219
Automation of the CHARMM General Force Field (CGenFF) I: Bond Perception and Atom Typing2012/11/28English1,212
Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database2010/03/17English1,157
Automation of the CHARMM General Force Field (CGenFF) II: Assignment of Bonded Parameters and Partial Atomic Charges2012/11/28English1,105
Identifying and Characterizing Binding Sites and Assessing Druggability2009/01/20English1,095
DataWarrior: An Open-Source Program For Chemistry Aware Data Visualization And Analysis2015/02/02English997
TRAVIS - A Free Analyzer and Visualizer for Monte Carlo and Molecular Dynamics Trajectories2011/07/27English923
Empirical Scoring Functions for Advanced Protein−Ligand Docking with PLANTS2009/01/06English888
Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-172012/11/01English725
Analyzing Learned Molecular Representations for Property Prediction2019/07/30English659
Deep Neural Nets as a Method for Quantitative Structure–Activity Relationships2015/02/17English644
y-Randomization and Its Variants in QSPR/QSAR2007/09/20English640
Lessons Learned in Empirical Scoring with smina from the CSAR 2011 Benchmarking Exercise2013/02/12English552
Computation of Octanol−Water Partition Coefficients by Guiding an Additive Model with Knowledge2007/11/01English539
Real External Predictivity of QSAR Models: How To Evaluate It? Comparison of Different Validation Criteria and Proposal of Using the Concordance Correlation Coefficient2011/08/12English539
Evaluating Virtual Screening Methods:  Good and Bad Metrics for the “Early Recognition” Problem2007/02/09English531
iLOGP: A Simple, Robust, and Efficient Description of n-Octanol/Water Partition Coefficient for Drug Design Using the GB/SA Approach2014/11/25English531
FRED Pose Prediction and Virtual Screening Accuracy2011/02/16English517
On Outliers and Activity CliffsWhy QSAR Often Disappoints2006/07/01English476