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Multiple search methods for similarity-based virtual screening: analysis of search overlap and precision

Holliday, J.D., Kanoulas, E., Malim, N. and Willett, P. (2011) Multiple search methods for similarity-based virtual screening: analysis of search overlap and precision. Journal of Cheminformatics , 3 (29). ISSN 1758-2946


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Background: Data fusion methods are widely used in virtual screening, and make the implicit assumption that the more often a molecule is retrieved in multiple similarity searches, the more likely it is to be active. This paper tests the correctness of this assumption.

Results: Sets of 25 searches using either the same reference structure and 25 different similarity measures (similarity fusion) or 25 different reference structures and the same similarity measure (group fusion) show that large numbers of unique molecules are retrieved by just a single search, but that the numbers of unique molecules decrease very rapidly as more searches are considered. This rapid decrease is accompanied by a rapid increase in the fraction of those retrieved molecules that are active. There is an approximately log-log relationship between the numbers of different molecules retrieved and the number of searches carried out, and a rationale for this power-law behaviour is provided.

Conclusions: Using multiple searches provides a simple way of increasing the precision of a similarity search, and thus provides a justification for the use of data fusion methods in virtual screening.

Item Type: Article
Copyright, Publisher and Additional Information: © 2011 Holliday et al; licensee Chemistry Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
Institution: The University of Sheffield
Academic Units: The University of Sheffield > Faculty of Social Sciences (Sheffield) > Information School (Sheffield)
Depositing User: Miss Anthea Tucker
Date Deposited: 03 Jul 2012 09:48
Last Modified: 20 Jun 2014 06:14
Published Version: http://dx.doi.org/10.1186/1758-2946-3-29
Status: Published
Publisher: Chemistry Central
Refereed: Yes
Identification Number: 10.1186/1758-2946-3-29
URI: http://eprints.whiterose.ac.uk/id/eprint/74399

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