Virtual screening of chemical libraries.
Virtual screening uses computer-based methods to discover new ligands on the basis of biological structures. Although widely heralded in the 1970s and 1980s, the technique has since struggled to meet its initial promise, and drug discovery remains dominated by empirical screening. Recent successes in predicting new ligands and their receptor-bound structures, and better rates of ligand discovery compared to empirical screening, have re-ignited interest in virtual screening, which is now widely used in drug discovery, albeit on a more limited scale than empirical screening.
Shoichet
Brian K
BK
Department of Pharmaceutical Chemistry, University of California, 600 16th Street, San Francisco, California 94143-2240, USA. shoichet@cgl.ucsf.edu
D003198:Computer Simulation; D004353:Drug Evaluation, Preclinical / Q000295:instrumentation* / Q000379:methods*; D008024:Ligands; D008958:Models, Molecular; D008968:Molecular Conformation; D004364:Pharmaceutical Preparations / Q000737:chemistry* / Q000378:metabolism*
D008024:Ligands; D004364:Pharmaceutical Preparations