The use of protein-ligand interaction fingerprints in docking.

ABSTRACT

The use of structure-based virtual screening to predict small-molecule binding in a target active site is an increasingly popular approach in drug discovery programs. As the number of structures of protein-ligand complexes in public and proprietary databases grow, it is important to incorporate prior structural knowledge of ligand binding into virtual screening experiments. The structural interaction fingerprint (SIFt) approach aims to capture a 1D representation of the interactions between ligand and protein either in complexes of known structure or in docked poses. This review describes recent developments in the use of the SIFt in rescoring docked ligand poses in virtual screening.