A high quality, industrial data set for binding affinity prediction: performance comparison in different early drug discovery scenarios.

Identification of Noncompetitive Protein-Ligand Interactions for Structural Optimization.

D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies.

Rationalizing Tight Ligand Binding through Cooperative Interaction Networks.

Small Molecule Conformational Preferences Derived from Crystal Structure Data. A Medicinal Chemistry Focused Analysis.

Prediction of pKa shifts in proteins using a combination of molecular mechanical and continuum solvent calculations.