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定量构效关系的规范与解释中涉及的问题。第1部分:一种改进型的构效方程。

Problems involved in the specification and interpretation of quantitative structure-activity relationships. Part 1: A modified type of structure-activity equations.

作者信息

Mager H, Barth A

出版信息

Pharmazie. 1979;34(9):557-9.

PMID:396534
Abstract

It has been demonstrated that ordinary regression coefficients of a quantitative structure-activity equation depend strongly on the scaling both of the biological parameter and the explanatory variables (regressors). Even in the case of only two regressors this fact may lead to challengable interpretations regarding the relative performances of the explanatory variables, say physicochemical parameters. The use of standardized variables and, consequently, of standardized regression coefficients is proposed in order to get a better insight into the mechanistic features of the mode of action of the congeneric series under investigation. The procedure has been illustrated with examples adapted from the literature.

摘要

已经证明,定量构效方程的普通回归系数在很大程度上取决于生物参数和解释变量(回归因子)的标度。即使在只有两个回归因子的情况下,这一事实也可能导致关于解释变量(例如物理化学参数)相对性能的具有挑战性的解释。为了更好地洞察所研究同系物作用模式的机制特征,建议使用标准化变量,进而使用标准化回归系数。该程序已通过从文献中改编的示例进行了说明。

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