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Similarity-based virtual screening using 2D fingerprints. Drug DiscoVery Today 2006

By Peter Willett

Abstract

virtual screening Teaser This paper discusses the use of binary-encoded fragment substructures to scan databases to find molecules that are structurally similar to a bioactive query compound. Abstract This paper summarises recent work at the University of Sheffield on virtual screening methods that use 2D fingerprint measures of structural similarity. A detailed comparison of a large number of similarity coefficients demonstrates that the well-known Tanimoto coefficient remains the method of choice for the computation of fingerprintbased similarity, despite possessing some inherent biases related to the sizes of the molecules that are being sought. Group fusion involves combining the results of similarity searches based on multiple reference structures and a single similarity measure. We demonstrate the effectiveness of this approach to screening, and also describe an approximate form of group fusion, turbo similarity searching, that can be used when just a single reference structure is available

Topics: fragment substructure, molecular similarity, similarity searching
Year: 2014
OAI identifier: oai:CiteSeerX.psu:10.1.1.411.9509
Provided by: CiteSeerX
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