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Calculation of inter-substituent similarity using R-group descriptors

Holliday, J.D., Jelfs, S.P., Willett, P. and Gedeck, P. (2003) Calculation of inter-substituent similarity using R-group descriptors. Journal of Chemical Information and Computer Sciences, 43 (2). pp. 406-411. ISSN 0095-2338

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Abstract

This paper discusses the calculation of the similarities between pairs of substituents on ring systems. An R-group descriptor characterizes the distribution of some atom-based property, such as elemental type or partial atomic charge, at increasing numbers of bonds distant from the point of substitution on the parent ring. The similarity between a pair of descriptors is then calculated by a comparison of the corresponding property vectors. Experiments with the BIOSTER database demonstrate the ability of such similarity measures to discriminate between bioisosteric and nonbioisosteric functional groups.

Item Type: Article
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 12:50
Last Modified: 13 May 2009 18:04
Published Version: http://dx.doi.org/10.1021/ci025589v
Status: Published
Publisher: American Chemical Society
Refereed: Yes
Identification Number: 10.1021/ci025589v
URI: http://eprints.whiterose.ac.uk/id/eprint/8130

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