MEDV用于取代苯酚定量构效关系研究  

Molecular electronegative distance vector as applied in quantitative structureactivity relationship for substituted phenols

作　　者：张朝峰[1] 耿仟[1] 车挺[2] 仝建波[2] 

机构地区：[1]太原理工大学化学化工学院,山西太原030024 [2]陕西科技大学教育部轻化工助剂化学与技术重点实验室,陕西西安710021

出　　处：《计算机与应用化学》2011年第4期477-480,共4页Computers and Applied Chemistry

基　　金：陕西省科技厅科学技术研究发展计划项目(2009JQ2005);陕西省教育厅专项科研计划(09JK358)

摘　　要：基于定量结构,活性关系(QSAR)研究取代苯酚化合物的性质具有重要意义。分子电性距离矢量(MEDV)是1种描述分子二维结构的拓扑描述子,由4种类型原子间的相互作用得到的10个矢量组成。采用MEDV表征取代苯酚化合物的分子结构,运用多元线性回归技术,同时采用逐步回归结合统计检测对模型变量进行筛选,建立了取代苯酚诱发浮萍萎黄活性、取代苯酚臭氧氧化表观速率常数与MEDV的QSAR模型,继用留一法和外部样本检验模型稳定性能。其复相关系数(R)、留一法(LOO)交互校验复相关系数(R_(CV))和外部样本校验复相关系数(Q_(ext))分别为0.9850、0.9621、0.8218;0.8579、0.7621、0.7966。结果表明,MEDV计算简单,对于取代苯酚的结构表征能力较强,所建QSAR模型具有良好的稳定性和预测能力。Study on quantitative structure-activity relationship（QSAR） of substituted phenols would be helpful in researching for substituted phenols property.Molecular electronegative distance vectors（MEDV）,based on the two-dimensional topological structure,and consists of 10 parameters which express the interaction between four types of atoms.In this paper,MEDV was used to describe the chemical structure of substituted phenols with the help of multiple linear regression technique and the stepwise multiple regression method to filter variables.Two QSAR models were established,they are the relationships between MEDV and biological activity of substituted phenols to duckweed,apparent reaction rate constants of substituted phenols,respectively.In order to test the stability and predictability of the QSAR models,the cross validation with leave-one-out（LOO） of procedure and the predictability for outer samples are carried out.The correlation coefficients（R）,LOO cross-validation（R_（CV）） of the built models and predicted values versus experimental ones of external samples（Q_（ext）） were respectively 0.9850,0.9621,0.8218 for biological activity of substituted phenols to duckweed;0.8579,0.7621,0.7966 for apparent reaction rate constants of substituted phenols.The results suggest that MEDV has multiple advantages,such as easy to get and good structural characterization ability for study on substituted phenols.The established QSAR models possess good stability and predictability.

关 键 词：定量结构-活性关系 分子电性距离矢量 多元线性回归 取代苯酚 

分 类 号：TQ015.9[化学工程] TP391.9[自动化与计算机技术—计算机应用技术]