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Similarity searching using reduced graphs

Gillet, V.J., Willett, P. and Bradshaw, J. (2003) Similarity searching using reduced graphs. Journal of Chemical Information and Computer Sciences, 43 (2). pp. 338-345. ISSN 0095-2338

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Reduced graphs provide summary representations of chemical structures. In this work, the effectiveness of reduced graphs for similarity searching is investigated. Different types of reduced graphs are introduced that aim to summarize features of structures that have the potential to form interactions with receptors while retaining the topology between the features. Similarity searches have been carried out across a variety of different activity classes. The effectiveness of the reduced graphs at retrieving compounds with the same activity as known target compounds is compared with searching using Daylight fingerprints. The reduced graphs are shown to be effective for similarity searching and to retrieve more diverse active compounds than those found using Daylight fingerprints; they thus represent a complementary similarity searching tool.

Item Type: Article
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: Information Studies
Date Deposited: 24 Mar 2009 12:56
Last Modified: 13 May 2009 17:37
Published Version: http://dx.doi.org.10.1021/ci025592e
Status: Published
Publisher: American Chemical Society
Refereed: Yes
Identification Number: 10.1021/ci025592e
URI: http://eprints.whiterose.ac.uk/id/eprint/8114

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