Improving enrichment and hit rates in virtual screening.

The method, named BEAR (Binding Estimation After Refinement), is a new automated post-docking procedure based on the conformational refinement of docking poses through molecular dynamics (MD) followed by accurate predictions of protein binding free energies using MM-PBSA and MM-GBSA. BEAR post-processing yielded strikingly better enrichment factors than those obtained with docking, and demonstrated to be a reliable tool for drug discovery. The BEAR scoring functions resulted reliable and able to recognize and to discriminate known ligands among compounds with unknown activity.