Scoring functions for protein-ligand interactions: a critical perspective.

Scoring functions play an essential role in structure-based virtual screening. They are required to guide the docking of candidate compounds to structures of receptor binding sites, to select probable binding modes, and to discriminate binders from non-binders. Although many scoring functions have successfully been used to identify novel ligands for a wide variety of targets, much work remains to be done to avoid incorrect prediction of binding modes and high numbers of false positives. This review gives an overview of the current state of the field and outlines key issues for the further development of scoring functions.: