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The EVA spectral descriptor

Turner, D.B. and Willett, P. (2000) The EVA spectral descriptor. European Journal of Medicinal Chemistry, 35 (4). pp. 367-375. ISSN 0223-5234

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Abstract

The EVA descriptor is derived from fundamental IR- and Raman range molecular vibrational frequencies. EVA is sensitive to 3D structure but has an advantage over field-based 3D-QSAR methods inasmuch as it is invariant to both translation and rotation of the structures concerned and thus structural superposition is not required. The latter property and the demonstration of the effectiveness of the descriptor for QSAR means that EVA has been the subject of a great deal of interest from the modelling community. This review describes the derivation of the descriptor, details its main parameters and how to apply them, and provides an overview of the validation that has been done with the descriptor. A recent enhancement to the technique is described which involves the localised adjustment of variance in such a way that enhanced internal and external predictivity may be obtained. Despite the statistical quality of EVA QSAR models the main draw-back to the descriptor at present is the difficulty associated with back-tracking from a PLS model to an EVA pharmacophore. Brief comment is made on the use of the EVA descriptor for diversity studies and the similarity searching of chemical structure databases.

Item Type: Article
Copyright, Publisher and Additional Information: © 2000 Elsevier. This is an author produced version of a paper published in European Journal of Medicinal Chemistry. Uploaded in accordance with the publisher's self-archiving policy.
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: 11 Jan 2008 15:29
Last Modified: 08 Feb 2013 16:55
Published Version: http://dx.doi.org/10.1016/S0223-5234(00)00141-0
Status: Published
Publisher: Elsevier
Refereed: Yes
Identification Number: 10.1016/S0223-5234(00)00141-0
URI: http://eprints.whiterose.ac.uk/id/eprint/3574

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