Ligand docking and structure-based virtual screening in drug discovery.

MolSoft LLC, 3366 North Torrey Pines Ct. #300, La Jolla, CA 92037, USA. Claudio.N.Cavasotto@uth.tmc.edu

Ligand-docking-based methods are starting to play a critical role in lead discovery and optimization, thus resulting in new 'drug-candidates'. They offer the possibility to go beyond the pool of existing active compounds, and thus find novel chemotypes. A brief tutorial on ligand docking and structure-based virtual screening is presented highlighting current problems and limitations, together with the most recent methodological and algorithmic developments in the field. Recent successful applications of docking-based tools for hit discovery, lead optimization and target-biased library design are also presented. Special consideration is devoted to ongoing efforts to account for protein flexibility in structure-based virtual screening.

PMID: 17508934 [PubMed - indexed for MEDLINE]