Holliday, J.D., Jelfs, S.P., Willett, P. et al. (1 more author) (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
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.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Dates: |
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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 12:50 |
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 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:8130 |