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Issue 2, 2012
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SAR mining and its application to the design of TRPA1 antagonists

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Abstract

Given the large amounts of screening data now available, empirical methods derived from matched-molecular pairs are being used as a means for suggesting bioisosteric replacements to the medicinal chemist. The pairwise analysis of compounds has been extended to the pairwise analysis of series to bring further context to these suggestions. A validation dataset derived from recent literature has been used to demonstrate that, given a series of active compounds, this approach would be expected to predict a more potent compound, if it exists, in around 46% of cases. The approach has been successfully applied to a series of TRPA1 antagonists.

Graphical abstract: SAR mining and its application to the design of TRPA1 antagonists

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Publication details

The article was received on 18 Aug 2011, accepted on 17 Sep 2011 and first published on 19 Oct 2011


Article type: Concise Article
DOI: 10.1039/C1MD00213A
Med. Chem. Commun., 2012,3, 174-178

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    SAR mining and its application to the design of TRPA1 antagonists

    J. E. J. Mills, A. D. Brown, T. Ryckmans, D. C. Miller, S. E. Skerratt, C. M. Barker and M. E. Bunnage, Med. Chem. Commun., 2012, 3, 174
    DOI: 10.1039/C1MD00213A

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