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Lead optimization using matched molecular pairs: inclusion of contextual information for enhanced prediction of hERG inhibition, solubility, and lipophilicity

Papadatos, G, Alkarouri, M., Gillet, V.J., Willett, P., Kadirkamanathan, V., Luscombe, C.N., Bravi, G., Richmond, N.J., Pickett, S.D., Hussain, J., Pritchard, J.M., Cooper, A.W. J. and Macdonald, S.J. F. (2010) Lead optimization using matched molecular pairs: inclusion of contextual information for enhanced prediction of hERG inhibition, solubility, and lipophilicity. Journal of Chemical Information and Modeling, 50 (10). p. 1872. ISSN 1549-9596

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Abstract

Previous studies of the analysis of molecular matched pairs (MMPs) have often assumed that the effect of a substructural transformation on a molecular property is independent of the context (i.e., the local structural environment in which that transformation occurs). Experiments with large sets of hERG, solubility, and lipophilicity data demonstrate that the inclusion of contextual information can enhance the predictive power of MMP analyses, with significant trends (both positive and negative) being identified that are not apparent when using conventional, context-independent approaches.

Item Type: Article
Institution: The University of Sheffield
Academic Units: The University of Sheffield > Faculty of Social Sciences (Sheffield) > Information School (Sheffield)
Depositing User: Miss Anthea Tucker
Date Deposited: 01 Jun 2011 10:02
Last Modified: 01 Jun 2011 10:02
Published Version: http://dx.doi.org/10.1021/ci100258p
Status: Published
Publisher: American Chemical Society
Identification Number: 10.1021/ci100258p
URI: http://eprints.whiterose.ac.uk/id/eprint/43054

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