Journal of Chemical Information and Modeling

Title Publication Date Language Citations
Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set2010/10/29English175
Time-Split Cross-Validation as a Method for Estimating the Goodness of Prospective Prediction.2013/04/05English174
Classification of Current Scoring Functions2015/02/19English174
Graph Convolutional Neural Networks for Predicting Drug-Target Interactions2019/10/03English170
Phantom PAINS: Problems with the Utility of Alerts for Pan-Assay INterference CompoundS2017/02/25English169
Consensus Docking: Improving the Reliability of Docking in a Virtual Screening Context2013/02/07English168
OSIRIS, an Entirely in-House Developed Drug Discovery Informatics System2009/01/14English166
Virtual Screening of Molecular Databases Using a Support Vector Machine2005/04/16English164
ToxAlerts: A Web Server of Structural Alerts for Toxic Chemicals and Compounds with Potential Adverse Reactions2012/08/10English164
Alchemical Binding Free Energy Calculations in AMBER20: Advances and Best Practices for Drug Discovery2020/09/16English164
MMP-Cliffs: Systematic Identification of Activity Cliffs on the Basis of Matched Molecular Pairs2012/04/17English164
Rapid Shape-Based Ligand Alignment and Virtual Screening Method Based on Atom/Feature-Pair Similarities and Volume Overlap Scoring2011/09/15English163
PlayMolecule ProteinPrepare: A Web Application for Protein Preparation for Molecular Dynamics Simulations2017/06/19English163
In Need of Bias Control: Evaluating Chemical Data for Machine Learning in Structure-Based Virtual Screening2019/03/05English163
MIB: Metal Ion-Binding Site Prediction and Docking Server2016/12/15English162
XenoSite: Accurately Predicting CYP-Mediated Sites of Metabolism with Neural Networks2013/11/23English161
Revisiting the General Solubility Equation: In Silico Prediction of Aqueous Solubility Incorporating the Effect of Topographical Polar Surface Area2012/01/13English160
Docking Challenge: Protein Sampling and Molecular Docking Performance2013/04/15English160
Machine Learning Methods for Property Prediction in Chemoinformatics:Quo Vadis?2012/05/25English159
Simulation-Based Approaches for Determining Membrane Permeability of Small Compounds2016/04/14English159
Molecular Docking of Intercalators and Groove-Binders to Nucleic Acids Using Autodock and Surflex2008/07/22English158
AlzPlatform: An Alzheimer’s Disease Domain-Specific Chemogenomics Knowledgebase for Polypharmacology and Target Identification Research2014/03/20English158
Analyzing the Topology of Active Sites: On the Prediction of Pockets and Subpockets2010/10/14English158
Practical Considerations for Building GROMOS-Compatible Small-Molecule Topologies2010/11/30English157
Is Multitask Deep Learning Practical for Pharma?2017/08/01English156
MM-GB/SA Rescoring of Docking Poses in Structure-Based Lead Optimization2008/04/19English155
Docking Studies on DNA-Ligand Interactions: Building and Application of a Protocol To Identify the Binding Mode2009/08/06English155
NNScore: A Neural-Network-Based Scoring Function for the Characterization of Protein−Ligand Complexes2010/09/16English154
On Evaluating Molecular-Docking Methods for Pose Prediction and Enrichment Factors2005/12/14English153
An Alternative Method for the Evaluation of Docking Performance: RSR vs RMSD2008/07/01English151