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Design of a gene family screening library targeting G-protein coupled receptors

by: Michelle L. Lamb, Erin K. Bradley, Graham Beaton, Steven S. Bondy, Angelo J. Castellino, Paul A. Gibbons, Mark J. Suto, Peter D. J. Grootenhuis
Journal of Molecular Graphics and Modelling, Vol. 23, No. 1. (September 2004), pp. 15-21, doi:10.1016/j.jmgm.2004.03.001  Key: citeulike:11161100

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Abstract

An iterative process for the design of a G-protein coupled receptor (GPCR) gene family screening library has been developed. A key element of this process is the computational generation of pharmacophore descriptors of known GPCR ligands. Subsequent iterative analysis allows prioritization of scaffolds and sub-libraries for inclusion in the library. The final library, which consisted of 13,769 compounds, displayed a 2.6% hit rate when screened against the μ-opioid receptor.


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