Journal of Chemical Information and Modeling

Title Publication Date Language Citations
KDEEP: Protein–Ligand Absolute Binding Affinity Prediction via 3D-Convolutional Neural Networks2018/01/29English473
Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research2010/06/24English463
Beware of R2: Simple, Unambiguous Assessment of the Prediction Accuracy of QSAR and QSPR Models2015/07/09English441
Comments on the Definition of the Q2 Parameter for QSAR Validation2009/06/15English438
Protein–Ligand Scoring with Convolutional Neural Networks2017/04/11English436
Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations2017/12/15English412
External Validation and Prediction Employing the Predictive Squared Correlation Coefficient — Test Set Activity Mean vs Training Set Activity Mean2008/10/28English411
Omicron Variant (B.1.1.529): Infectivity, Vaccine Breakthrough, and Antibody Resistance2022/01/06English403
Managing the Computational Chemistry Big Data Problem: The ioChem-BD Platform2014/12/15English400
MCPB.py: A Python Based Metal Center Parameter Builder2016/03/23English374
Real External Predictivity of QSAR Models. Part 2. New Intercomparable Thresholds for Different Validation Criteria and the Need for Scatter Plot Inspection2012/07/13English373
Comparative Assessment of Scoring Functions on a Diverse Test Set2009/04/09English361
Comparative Studies on Some Metrics for External Validation of QSPR Models2012/01/17English353
Validation of Molecular Docking Programs for Virtual Screening against Dihydropteroate Synthase2009/01/27English339
Improved Docking of Polypeptides with Glide2013/07/10English333
GuacaMol: Benchmarking Models for de Novo Molecular Design2019/03/19English328
Deep Architectures and Deep Learning in Chemoinformatics: The Prediction of Aqueous Solubility for Drug-Like Molecules2013/07/02English320
ConfGen: A Conformational Search Method for Efficient Generation of Bioactive Conformers2010/04/07English318
Mol2vec: Unsupervised Machine Learning Approach with Chemical Intuition2018/01/10English314
Solvated Interaction Energy (SIE) for Scoring Protein−Ligand Binding Affinities. 1. Exploring the Parameter Space2007/01/01English313
Comparative Assessment of Scoring Functions: The CASF-2016 Update2018/11/27English313
Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation2015/11/30English311
Deep Learning in Chemistry2019/06/13English310
Computationally Efficient Algorithm to Identify Matched Molecular Pairs (MMPs) in Large Data Sets2010/02/01English307
Conformer Generation with OMEGA: Learning from the Data Set and the Analysis of Failures2012/11/12English304
A Common Reference Framework for Analyzing/Comparing Proteins and Ligands. Fingerprints for Ligands And Proteins (FLAP):  Theory and Application2007/01/09English301
Fast Identification of Possible Drug Treatment of Coronavirus Disease-19 (COVID-19) through Computational Drug Repurposing Study2020/04/21English301
Docking Covalent Inhibitors: A Parameter Free Approach To Pose Prediction and Scoring2014/06/26English297
Comparison of Several Molecular Docking Programs: Pose Prediction and Virtual Screening Accuracy2009/05/28English294
Generating Conformer Ensembles Using a Multiobjective Genetic Algorithm2007/09/25English292