Similarity-based approaches to virtual screening

Biochem Soc Trans. 2003 Jun;31(Pt 3):603-6. doi: 10.1042/bst0310603.


Current similarity measures for virtual screening are based on the use of molecular fingerprints and the Tanimoto coefficient. This paper describes two ways in which one can increase the effectiveness of similarity-based virtual screening: using similarity coefficients other than the Tanimoto coefficient for the comparison of molecular fingerprints; and using a graph-theoretic similarity measure based on the largest substructure common to a pair of molecules.

Publication types

  • Comparative Study
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms
  • Computer Simulation
  • Databases, Factual
  • Drug Design*
  • Drug Evaluation, Preclinical / methods
  • User-Computer Interface*