Description of an electrostatic nonlinear relationship in comparative molecular field analysis

被引：0
|
作者：
Kim, KH
机构：
来源：
MEDICINAL CHEMISTRY RESEARCH | 1997年 / 7卷 / 01期
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D O I：
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中图分类号：
R914 [药物化学];
学科分类号：
100701 ;
摘要：
Description of a nonlinear relationship in Comparative Molecular Field Analysis (CoMFA) by partial least squares (PLS) analysis of distance matrices is investigated to validate the proposed distance-based PLS method using the induction of hepatotoxicity data of substituted thiobenzamides. The method is also used in the correlation for an electronic parameter, Hammett sigma, to examine whether the distance-based PLS has any advantage over the ordinary electrostatic field-based PLS analysis.
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页码：45 / 52
页数：8
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