比较分子场分析(CoMFA)。2. 将其用于3d结构数据库

Tetrahedron Computer Methodology Pub Date : 1990-01-01 DOI:10.1016/0898-5529(90)90120-W

Matthew Clark, Richard D. Cramer III ∗, Dumont M. Jones, David E. Patterson, Perry E. Simeroth

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引用次数: 164

摘要

分子领域在生物识别中的首要重要性，被报道的CoMFA成功应用的数量所证明，暗示了在3D数据库中的可能应用。为了进一步支持这种可能性，在交叉验证的r2为0.3或更大的情况下，在典型的CoMFA应用中使用PLS的机会相关概率约为5%或更低，概述了通过寻求其领域中的最小差异来自动化分子排列的“领域拟合”策略，并提出了CoMFA的非生物应用，羰基水合作用。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Comparative molecular field analysis (CoMFA). 2. Toward its use with 3D-structural databases

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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