Journal of Chemical Information and Modeling

Title Publication Date Language Citations
Random Forest Models To Predict Aqueous Solubility2006/12/02English224
Prediction of Biological Targets for Compounds Using Multiple-Category Bayesian Models Trained on Chemogenomics Databases2006/03/22English223
Rapid Context-Dependent Ligand Desolvation in Molecular Docking2010/08/24English221
Autodock Vina Adopts More Accurate Binding Poses but Autodock4 Forms Better Binding Affinity2019/12/30English219
Structure−Activity Landscape Index:  Identifying and Quantifying Activity Cliffs2008/02/28English218
Fluorine Bonding — How Does It Work In Protein−Ligand Interactions?2009/09/29English215
Natural Product-likeness Score and Its Application for Prioritization of Compound Libraries2007/11/23English215
Making Sense of Large-Scale Kinase Inhibitor Bioactivity Data Sets: A Comparative and Integrative Analysis2014/02/21English212
Reinforced Adversarial Neural Computer for de Novo Molecular Design2018/05/15English212
Deep Learning for Drug-Induced Liver Injury2015/10/13English207
Halogen Interactions in Protein–Ligand Complexes: Implications of Halogen Bonding for Rational Drug Design2013/11/13English207
DSX: A Knowledge-Based Scoring Function for the Assessment of Protein–Ligand Complexes2011/10/04English205
MM/GBSA Binding Energy Prediction on the PDBbind Data Set: Successes, Failures, and Directions for Further Improvement2012/12/27English204
Boosting Docking-Based Virtual Screening with Deep Learning2016/11/29English204
Benchmark Data Set for in Silico Prediction of Ames Mutagenicity2009/08/24English203
Viscosity of Ionic Liquids: An Extensive Database and a New Group Contribution Model Based on a Feed-Forward Artificial Neural Network2014/05/08English200
Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis2008/03/01English198
SwissSimilarity: A Web Tool for Low to Ultra High Throughput Ligand-Based Virtual Screening2016/07/19English197
Does Rational Selection of Training and Test Sets Improve the Outcome of QSAR Modeling?2012/10/03English196
A Stepwise Approach for Defining the Applicability Domain of SAR and QSAR Models2005/06/22English196
How Similar Are Similarity Searching Methods? A Principal Component Analysis of Molecular Descriptor Space2009/01/06English195
Application of the Genetic Algorithm Joint with the Powell Method to Nonlinear Least-Squares Fitting of Powder EPR Spectra2004/11/24English194
MMGBSA As a Tool To Understand the Binding Affinities of Filamin–Peptide Interactions2013/09/13English190
Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms2012/02/17English190
AutoDock4Zn: An Improved AutoDock Force Field for Small-Molecule Docking to Zinc Metalloproteins2014/07/18English190
Predicting Drug–Target Interaction Using a Novel Graph Neural Network with 3D Structure-Embedded Graph Representation2019/08/23English187
Mold2, Molecular Descriptors from 2D Structures for Chemoinformatics and Toxicoinformatics2008/06/20English180
Addressing Challenges of Identifying Geometrically Diverse Sets of Crystalline Porous Materials2011/12/01English179
Trust, but Verify II: A Practical Guide to Chemogenomics Data Curation2016/06/22English178
A Novel Automated Lazy Learning QSAR (ALL-QSAR) Approach:  Method Development, Applications, and Virtual Screening of Chemical Databases Using Validated ALL-QSAR Models2006/09/01English177