取代苯化合物生物可降解性的定量预测  

Quantitative prediction of the biodegradability of substituted benzenes using MEDV

作　　者：林红卫[1] 

机构地区：[1]怀化学院化学系,湖南怀化418008

出　　处：《计算机与应用化学》2009年第4期510-512,共3页Computers and Applied Chemistry

摘　　要：应用分子电性距离矢量(MEDV)结构表征取代苯化合物和预测相对生物可降解性(relative biodegradability),通过多元线性回归方法建立MEDV与相对生物可降解性之间的定量模型,结果良好,其模型相关系数为R=0.953;继以留一法(leaveone-out, LOO)交叉检验,相关系数为R=0.912,说明定量相关模型的稳定性和预测能力良好。The molecular electrongativity-distance vector（MEDV） was used to describe the chemical structure of 25 substituted benzenes. A reasonable molecular modeling equation was achieved with a quite high correlation coefficient（ R = 0. 953 ） by a multiple linear regression （MLR）for the prediction of the anti-HIV activity. The performance of the model was tested through cross-validation by the leave-one-out procedure （LOO） and satisfactory results were obtained （R = 0. 912）, which shows that the estimation stability and prediction ability of the model based on the MEDV descriptors are fine.

关 键 词：分子电性距离矢量(MEDV) 取代苯化合物 生物可降解性 定量结构活性相关 

分 类 号：O641.12[理学—物理化学]