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Visual and computational analysis of structure-activity relationships in high-throughput screening data

Gedeck, P. and Willett, P. (2001) Visual and computational analysis of structure-activity relationships in high-throughput screening data. Current Opinion in Chemical Biology, 5 (4). pp. 389-395. ISSN 1367-5931

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Abstract

Novel analytic methods are required to assimilate the large volumes of structural and bioassay data generated by combinatorial chemistry and high-throughput screening programmes in the pharmaceutical and agrochemical industries. This paper reviews recent work in visualisation and data mining that can be used to develop structure-activity relationships from such chemical/biological datasets.

Item Type: Article
Copyright, Publisher and Additional Information: Copyright © 2001 Elsevier Science Ltd. This is an author produced version of a paper published in Current Opinion in Chemical Biology. Uploaded in accordance with the publisher's self-archiving policy.
Keywords: data analysis, data visualisation, data mining, drug-likeness, classification
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: Sherpa Assistant
Date Deposited: 14 Jan 2008 16:45
Last Modified: 08 Feb 2013 16:55
Published Version: http://dx.doi.org/10.1016/S1367-5931(00)00219-2
Status: Published
Publisher: Elsevier
Refereed: Yes
Identification Number: 10.1016/S1367-5931(00)00219-2
URI: http://eprints.whiterose.ac.uk/id/eprint/3572

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