Matthew Clark, Richard D. Cramer III ∗, Dumont M. Jones, David E. Patterson, Perry E. Simeroth
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引用次数: 164
Abstract
The primary importance of molecular fields in biological recognition, attested by the number of reported successful CoMFA applications, suggests possible applications in 3D databases. In further support of this possibility, the probability of chance correlation using PLS in typical CoMFA applications is found to be about 5% or less for a cross-validated r2 of 0.3 or greater, a “field fit” strategy for automating the alignment of molecules by seeking minimal differences in their fields is outlined, and a non-biological application of CoMFA, carbonyl hydration, is presented.
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