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定量构效关系。7. 双线性模型,一种生物活性对疏水特性非线性依赖的新模型。

Quantitative structure--activity relationships. 7. The bilinear model, a new model for nonlinear dependence of biological activity on hydrophobic character.

作者信息

Kubinyi H

出版信息

J Med Chem. 1977 May;20(5):625-9. doi: 10.1021/jm00215a002.

Abstract

The bilinear model, log 1/C =a log P-b log (betaP+1) +C, a new model for nonlinear dependence of biological activity on hydrophobic character, is applied to 57 data sets of biological activity values in homologous series. From a comparison of the statistical parameters and the residuals obtained with the bilinear model and the parabolic model, the superiority of the bilinear model for a precise quantitative description of both linear and nonlinear parts of sturcture-activity relationships can be derived; the bilinear model explains the particular effect that in homologous series the relationship between biological activity and hydrophobic character is strictly linear for the lower members, while for higher members this relationship is nonlinear.

摘要

双线性模型log 1/C =a log P - b log (βP + 1) + C,一种描述生物活性与疏水特性非线性依赖关系的新模型,被应用于同系物系列中57个生物活性值数据集。通过比较双线性模型和抛物线模型得到的统计参数和残差,可以得出双线性模型在精确量化结构-活性关系的线性和非线性部分方面的优越性;双线性模型解释了这样一个特殊效应,即在同系物系列中,生物活性与疏水特性之间的关系对于较低成员是严格线性的,而对于较高成员则是非线性的。

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