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We describe a method for rapidly computing the relative affinities of an
inhibitor for all individual members of a family of homologous receptors. The
approach, implemented in a new program, SCR, models inhibitor-receptor
interactions in full atomic detail with an empirical energy function and
includes an explicit account of flexibility in homology-modeled receptors
through sampling of libraries of side chain rotamers. SCR's general utility was
demonstrated by application to seven different protein kinase inhibitors: for
each inhibitor, relative binding affinities with panels of approximately 20
protein kinases were computed and compared with experimental data.
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