定量结构-活性/性质相关性中变量的选择——正交变换法与最优子集回归法的比较

高等学校化学学报 ›› 2001, Vol. 22 ›› Issue (7): 1134.

定量结构-活性/性质相关性中变量的选择——正交变换法与最优子集回归法的比较

章文军, 许禄

中国科学院长春应用化学研究所, 长春 130022

收稿日期:2000-08-01 出版日期:2001-07-24 发布日期:2001-07-24
通讯作者: 许　禄(1941年出生),研究员,博士生导师,主要从事计算机化学研究.
基金资助:
国家自然科学基金(批准号:29677016)

Selection for Variables in Quantitative Structure-activity/Property Relationship Studies——Comparison Between Methods of Orthogonal Descriptors and Leaps-and-Bounds Regression Analysis

ZHANG Wen-Jun, XU Lu

Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China

Received:2000-08-01 Online:2001-07-24 Published:2001-07-24

摘要/Abstract

关键词: 构效关系的研究, 变量选择, 正交变换法, 变量最优子集法

Abstract: In this paper, the comparison of orthogonal descriptors and Leaps and Bounds regression analysis is performed. The results obtained by using orthogonal descriptors are better than that obtained by using Leaps and Bounds regression for the data set of nitrobenzenes used in this study. Leaps and Bounds regression can be used effectively for selection of variables in quantitative structure-activity/property relationship(QSAR/QSPR) studies. Consequently, orthogonalisation of descriptors is also a good method for variable selection for studies on QSAR/QSPR.

Key words: Quantitative structure-activity/property relationship study, Variable selection, Orthogonal descriptor, Leaps and Bounds regression

中图分类号:

O657

TrendMD:

章文军, 许禄. 定量结构-活性/性质相关性中变量的选择——正交变换法与最优子集回归法的比较. 高等学校化学学报, 2001, 22(7): 1134.

ZHANG Wen-Jun, XU Lu . Selection for Variables in Quantitative Structure-activity/Property Relationship Studies——Comparison Between Methods of Orthogonal Descriptors and Leaps-and-Bounds Regression Analysis. Chem. J. Chinese Universities, 2001, 22(7): 1134.