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Automatic generation of alignments for 3D QSAR analyses

Jewell, N.E., Turner, D.B., Willett, P. and Sexton, G.J. (2001) Automatic generation of alignments for 3D QSAR analyses. Journal of Molecular Graphics and Modelling, 20 (2). pp. 111-121. ISSN 1093-3263


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Many 3D QSAR methods require the alignment of the molecules in a dataset, which can require a fair amount of manual effort in deciding upon a rational basis for the superposition. This paper describes the use of FBSS, a pro-ram for field-based similarity searching in chemical databases, for generating such alignments automatically. The CoMFA and CoMSIA experiments with several literature datasets show that the QSAR models resulting from the FBSS alignments are broadly comparable in predictive performance with the models resulting from manual alignments.

Item Type: Article
Copyright, Publisher and Additional Information: Copyright © 2001 Elsevier Inc. This is an author produced electronic version of an article accepted for publication in Journal of Molecular Graphics and Modelling.
Keywords: 3D QSAR, dataset, CoMFA and CoMSIA experiments
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: Repository Officer
Date Deposited: 15 Nov 2004
Last Modified: 06 Jun 2014 15:40
Published Version: http://www.elsevier.com/locate/JMGM
Status: Published
Refereed: Yes
Identification Number: 10.1016/S1093-3263(01)00110-3
URI: http://eprints.whiterose.ac.uk/id/eprint/171

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