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Similarity-based virtual screening using 2D fingerprints

Willett, P. (2006) Similarity-based virtual screening using 2D fingerprints. Drug Discovery Today, 11 (23-24). pp. 1046-1053. ISSN 1359-6446

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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 fingerprint-based 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.

Item Type: Article
Copyright, Publisher and Additional Information: Copyright © 2006 Elsevier Ltd. This is an author produced version of a paper published in Drug Discovery Today. Uploaded in accordance with the publisher's self-archiving policy.
Keywords: fingerprint, fragment substructure, molecular similarity, similarity searching, virtual screening
Academic Units: The University of Sheffield > Faculty of Social Sciences (Sheffield) > Information School (Sheffield)
The University of Sheffield > University of Sheffield Research Centres and Institutes > The Krebs Institute for Biomolecular Research (Sheffield)
Depositing User: Repository Officer
Date Deposited: 29 Jan 2008 11:06
Last Modified: 08 Feb 2013 16:55
Published Version: http://dx.doi.org/10.1016/j.drudis.2006.10.005
Status: Published
Publisher: Elsevier
Refereed: Yes
Identification Number: 10.1016/j.drudis.2006.10.005
URI: http://eprints.whiterose.ac.uk/id/eprint/3605

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