The many roles of computation in drug discovery

Science. 2004 Mar 19;303(5665):1813-8. doi: 10.1126/science.1096361.

Abstract

An overview is given on the diverse uses of computational chemistry in drug discovery. Particular emphasis is placed on virtual screening, de novo design, evaluation of drug-likeness, and advanced methods for determining protein-ligand binding.

Publication types

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

MeSH terms

  • Computer Simulation*
  • Computers
  • Drug Design*
  • Drug Evaluation, Preclinical*
  • Ligands
  • Models, Molecular
  • Molecular Structure
  • Pharmaceutical Preparations*
  • Protein Binding
  • Proteins / metabolism
  • Software*

Substances

  • Ligands
  • Pharmaceutical Preparations
  • Proteins