期刊论文

QSAR study on toxicities of alcohol and phenol compounds

Yuan, Z.

中文

环境科学学报

0253-2468

2016

36

12

4490-4499

10.13671/j.hjkxxb.2016.0140

教育部博士点基金（No.20124320110002）； 长沙市科技计划项目（No.K1406018-21）~~；

本校为第一且通讯机构

化合物毒性与描述符通常呈现为非线性关系,量子化学计算的化合物分子描述符中包含诸多无关特征与冗余特征.最大相关最小冗余（m RMR）是应用较广泛的特征选择方法,但当前的m RMR对连续型因变量不适用,且存在相关性测度与冗余性测度不可比的缺陷.定量构效关系（QSAR）研究中因变量（毒性）与自变量（描述符）多为连续型变量,本文以非线性的距离相关系数（d Cor）取代线性的Pearson相关系数（R）,在非线性条件下实现了相关性测度与冗余性测度可比,由此提出了新的特征选择方法 m RMR-d Cor.3个醇酚类化合物毒性QSAR数据集的分析表明,基于m RMR-d Cor选择特征的支持向量回归（SVR）模型独立预测Q2分...

The toxicities and features of compounds are generally presented as a non-linear relationship. The compound molecular descriptors calculated by the quantum chemistry methods contain numerous irrelevant and redundant features. Although widely used, the current version of minimal redundancy maximal relevance (mRMR) feature selection method is not applicable for continuous dependent variable and the measurement of relevance and redundancy is incomparable. For quantitative structure-activity relationship (QSAR), both dependent variables (toxicities...