Journal of Chemical Information and Modeling

Title Publication Date Language Citations
How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information2009/02/18English151
The Normal-Mode Entropy in the MM/GBSA Method: Effect of System Truncation, Buffer Region, and Dielectric Constant2012/08/02English150
Hydrogen Bonding and π-Stacking: How Reliable are Force Fields? A Critical Evaluation of Force Field Descriptions of Nonbonded Interactions2009/03/23English150
Lead Finder: An Approach To Improve Accuracy of Protein−Ligand Docking, Binding Energy Estimation, and Virtual Screening2008/11/13English148
ShaEP: Molecular Overlay Based on Shape and Electrostatic Potential2009/02/05English148
SCScore: Synthetic Complexity Learned from a Reaction Corpus2018/01/26English147
Gaussian Processes:  A Method for Automatic QSAR Modeling of ADME Properties2007/06/28English147
New Methods for Ligand-Based Virtual Screening:  Use of Data Fusion and Machine Learning to Enhance the Effectiveness of Similarity Searching2006/01/04English146
Three-Dimensional QSAR Using the k-Nearest Neighbor Method and Its Interpretation2005/07/23English146
Demystifying Multitask Deep Neural Networks for Quantitative Structure–Activity Relationships2017/10/02English146
Freely Available Conformer Generation Methods: How Good Are They?2012/04/19English145
Comparative Assessment of Scoring Functions on an Updated Benchmark: 1. Compilation of the Test Set2014/06/02English145
TAMkin: A Versatile Package for Vibrational Analysis and Chemical Kinetics2010/08/26English145
Deep Learning Based Regression and Multiclass Models for Acute Oral Toxicity Prediction with Automatic Chemical Feature Extraction2017/10/27English144
Enhancing the Enrichment of Pharmacophore-Based Target Prediction for the Polypharmacological Profiles of Drugs2016/05/31English144
REINVENT 2.0: An AI Tool for De Novo Drug Design2020/10/29English143
Classification of Cytochrome P450 Inhibitors and Noninhibitors Using Combined Classifiers2011/04/14English142
Fixed-Charge Atomistic Force Fields for Molecular Dynamics Simulations in the Condensed Phase: An Overview2018/03/06English139
ADME Evaluation in Drug Discovery. 7. Prediction of Oral Absorption by Correlation and Classification2006/11/09English139
Why Are Some Properties More Difficult To Predict than Others? A Study of QSPR Models of Solubility, Melting Point, and Log P2008/01/01English139
High-Throughput All-Atom Molecular Dynamics Simulations Using Distributed Computing2010/03/03English139
A Bayesian Approach to in Silico Blood-Brain Barrier Penetration Modeling2012/06/06English139
sc-PDB:  an Annotated Database of Druggable Binding Sites from the Protein Data Bank2006/01/13English139
In silico Prediction of Chemical Ames Mutagenicity2012/10/17English138
Heteroaromatic π-Stacking Energy Landscapes2014/05/09English136
Interpretation of Quantitative Structure–Activity Relationship Models: Past, Present, and Future2017/10/13English136
MedusaScore: An Accurate Force Field-Based Scoring Function for Virtual Drug Screening2008/08/01English136
Boosting:  An Ensemble Learning Tool for Compound Classification and QSAR Modeling2005/04/20English136
Prediction of Membrane Protein Types by Incorporating Amphipathic Effects2005/02/12English136
DeepPPI: Boosting Prediction of Protein–Protein Interactions with Deep Neural Networks2017/05/26English136