Computational Methods for Predicting Chemical Reactivity of Covalent Compounds.

PLANET: A Multi-objective Graph Neural Network Model for Protein-Ligand Binding Affinity Prediction.

COMET:Combined Matrix for Elucidating Targets.

HydraMap v.2: Prediction of Hydration Sites and Desolvation Energy with Refined Statistical Potentials.

Analysis of the Binding Sites on BAX and the Mechanism of BAX Activators through Extensive Molecular Dynamics Simulations.

Tapping on the Black Box: How Is the Scoring Power of a Machine-Learning Scoring Function Dependent on the Training Set?

Fragment-Based Computational Method for Designing GPCR Ligands.

Prediction of the Favorable Hydration Sites in a Protein Binding Pocket and Its Application to Scoring Function Formulation.

Revisiting the Relationship Between Correlation Coefficient, Confidence Level, and Sample Size.

Comparative Assessment of Scoring Functions: The CASF-2016 Update.

Enhance the performance of current scoring functions with the aid of 3D protein-ligand interaction fingerprints.

AutoT&T v.2: An Efficient and Versatile Tool for Lead Structure Generation and Optimization.

PDB-wide collection of binding data: current status of the PDBbind database.

Comparative Assessment of Scoring Functions on an Updated Benchmark: 1. Compilation of the Test Set.

Comparative Assessment of Scoring Functions on an Updated Benchmark: 2. Evaluation Methods and General Results.

Mining the Characteristic Interaction Patterns on Protein-Protein Binding Interfaces.

Automatic Tailoring and Transplanting: A Practical Method that Makes Virtual Screening More Useful.

Test MM-PB/SA on True Conformational Ensembles of Protein-Ligand Complexes.

Evaluation of the performance of four molecular docking programs on a diverse set of protein-ligand complexes.

Comparative Assessment of Scoring Functions on a Diverse Test Set.

Computation of Octanol-Water Partition Coefficients by Guiding an Additive Model with Knowledge.