Virtual Screening of Chemical Libraries

Nature. 2004 Dec 16;432(7019):862-5. doi: 10.1038/nature03197.

Abstract

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.

Publication types

  • Research Support, U.S. Gov't, P.H.S.
  • Review

MeSH terms

  • Computer Simulation*
  • Drug Evaluation, Preclinical / instrumentation*
  • Drug Evaluation, Preclinical / methods*
  • Ligands
  • Models, Molecular
  • Molecular Conformation
  • Pharmaceutical Preparations / chemistry*
  • Pharmaceutical Preparations / metabolism*

Substances

  • Ligands
  • Pharmaceutical Preparations