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Use of the R-group descriptor for alignment-free QSAR

Hirons, L., Holliday, J.D., Jelfs, S.P., Willett, P. and Gedeck, P. (2005) Use of the R-group descriptor for alignment-free QSAR. QSAR & Combinatorial Science, 24 (5). pp. 611-619. ISSN 1611-0218

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Abstract

An R-group descriptor characterises 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 a parent ring system. Application of Partial Least Squares (PLS) to datasets for which bioactivity data and R-group descriptor information are available is shown to provide an effective way of generating QSAR models with a high level of predictive ability. The resulting models are competitive with the models produced by established QSAR approaches, are readily interpretable in structural terms, and are shown to be of value in the optimisation of a lead series.

Item Type: Article
Copyright, Publisher and Additional Information: © 2005 John Wiley & Sons,Inc. This is an author produced version of a paper published in QSAR & Combinatorial Science. Uploaded in accordance with the publisher's self-archiving policy.
Keywords: alignment-free, molecular descriptor, R-group descriptor, substituent
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: 28 Jan 2008 17:59
Last Modified: 08 Feb 2013 16:55
Published Version: http://dx.doi.org/10.1002/qsar.200510102
Status: Published
Publisher: John Wiley & Sons, Inc.
Refereed: Yes
Identification Number: 10.1002/qsar.200510102
URI: http://eprints.whiterose.ac.uk/id/eprint/3595

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