Issue 2, 2012

SAR mining and its application to the design of TRPA1 antagonists

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

Article information

Article type
Concise Article
Submitted
18 Aug 2011
Accepted
17 Sep 2011
First published
19 Oct 2011

Med. Chem. Commun., 2012,3, 174-178

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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