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定量构效关系。VI. 生物活性对疏水特性的非线性依赖性:双线性模型的计算程序。

Quantitative structure-activity relationships. VI. Non-linear dependence of biological activity on hydrophobic character: calculation procedures for bilinear model.

作者信息

Kubinyi H, Kehrhahn O H

出版信息

Arzneimittelforschung. 1978;28(4):598-601.

PMID:581935
Abstract

The bilinear model, log 1/C = a log P--b log (betaP + 1) + c, is a new model for the qunatitative description of non-linear relationships between hydrophobic character and biological activity. In contrast to the parabolic Hansch model the bilinear model considers the particular effect that a linear relationship exists between lipophilicity and biological activity up to a point where this linear relationship breaks down to a non-linear relationship. Two different calculation procedures for the bilinear mode, a stepwise iteration method and the Taylor series iteration method, are explained and demonstrated with examples. The bilinear model and the parabolic Hansch model are compared by means of the statistical parameters r, s and F, by a partial F test and by an analysis of the residuals obtained with both models.

摘要

双线性模型,log 1/C = a log P - b log (βP + 1) + c,是一种用于定量描述疏水特性与生物活性之间非线性关系的新模型。与抛物线型Hansch模型不同,双线性模型考虑了一种特殊效应,即亲脂性与生物活性之间在线性关系直至该线性关系转变为非线性关系的某一点之前都存在线性关系。文中解释并举例说明了双线性模型的两种不同计算程序,即逐步迭代法和泰勒级数迭代法。通过统计参数r、s和F、部分F检验以及对两个模型所得残差的分析,对双线性模型和抛物线型Hansch模型进行了比较。

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