title: Similarity-based approaches to virtual screening.
abstract: 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.
authors.affiliation: Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Western Bank, Sheffield S10 2TN, UK. p.willett@sheffield.ac.uk
authors.forename: P
authors.initials: P
authors.lastname: Willett
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D016208:Databases, Factual; D015195:Drug Design; D004353:Drug Evaluation, Preclinical / Q000379:methods; D014584:User-Computer Interface