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The Evaluation Of Molecular Similarity And Molecular Diversity Methods Using Biological Activity Data

Willett, P. (2004) The Evaluation Of Molecular Similarity And Molecular Diversity Methods Using Biological Activity Data. In: Bajorath, J., (ed.) Chemoinformatics: Concepts, Methods, and Tools for Drug Discovery. Methods in Molecular Biology (275). Humana Press , New York , pp. 51-63. ISBN 978-1-59259-802-1


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This paper reviews the techniques available for quantifying the effectiveness of methods for molecule similarity and molecular diversity, focusing in particular on similarity searching and on compound selection procedures. The evaluation criteria considered are based on biological activity data, both qualitative and quantitative, with rather different criteria needing to be used depending on the type of data available.

Item Type: Book Section
Copyright, Publisher and Additional Information: © 2004 Humana Press. This is an author produced version of a chapter subsequently published in Chemoinformatics. Uploaded in accordance with the publisher's self-archiving policy.
Keywords: Chemical database; Compound selection; Library design; Molecular diversity; Molecular similarity; Neighbourhood behaviour; Similar property principle; Similarity searching
Institution: The University of Sheffield
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: Beccy Shipman
Date Deposited: 17 Feb 2009 18:45
Last Modified: 08 Feb 2013 16:57
Published Version: http://www.springerlink.com/content/m188176t44m14m...
Status: Published
Publisher: Humana Press
Refereed: Yes
Identification Number: 10.1385/1-59259-802-1:051
URI: http://eprints.whiterose.ac.uk/id/eprint/7692

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