QSAR Study on Environmental Androgens Application of Variable Selection Method Based on Variable Interaction

摘要

本文采用E-dragon描述子表征146个结构多样的天然、合成和环境污染化合物分子结构,以基于变量相互作用的变量筛选方法(VSMVI)结合留多法交互验证选择最优子集,分别建立了146和118个化合物雄激素效应的7变量多元线性模型.结果表明建立的QSAR模型稳定性和预测能力较高.%A large number of descriptors were employed to character the molecular structure of 146 natural,synthetic,and environmental chemicals.A robust quantitative structure-activity relationship (QSAR) model with a novel variable selection method has been proposed for the androgen effective.The variable selection method is based on variable interaction (VSMVI) with leave-multiple-out cross validation (LMOCV) to select the best subset.The result of modeling shows that the QSAR models are robust and predictable.