一种新三维描述子用于Nevirapine类抗艾滋病药物定量构效关系的研究

Quantitative Structure_Activity Relationship Studies of Nevirapine Derivatives Anti-HIV Drug using New Three-dimensional Structure Descriptors

运用三维全息原子场作用矢量(3D-HoVAIF)对33个Nevirapine类抗艾滋病药物进行了定量构效关系(QSAR)研究。采用偏最小二乘回归(PLSR)建立定量构效关系模型,同时采用内部及外部双重验证的方法对所得模型稳定性能进行深入分析和检验,所建模型的复相关系数(Rcum2)、留一法(LOO)交互校验(CV)复相关系数(Qcum2)和外部样本校验复相关系数(Qext2)分别为0·835、0·530和0·518。结果表明,3D-HoVAIF能较好表征Nevirapine类抗艾滋病药物分子结构信息,且所建模型具有较好稳定性能和预测能力。

To study the quantitative structure-activity relationship （QSAR） of 33 nevirapine derivatives as anti-HIV drug, a newly developed three-dimensional holographic vector of atomic interaction field （3D-HoVAIF） was used to describe the chemical structure of anti-HIV drug-33 nevirapine derivatives. A partial least square regression （PLS） model was built. The estimation stability and generalization ability of the model was strictly analyzed by both internal and external validations. The correlation coefficient （Rcum^2） of established model, Leave-One-Out （LOO） Cross-Validation （CV） correlation coefficient （ Qcum^2 ）, predicted values versus experimental ones （ Qext^2 ） of external samples were 0.835, 0.530, and 0.518, respectively. The model had favorable estimation stability and good prediction capabilities. Satisfactory results showed that 3D-HoVAIF with definite physic-chemical meanings and easy structural interpretation for structural characterization could preferably express information related to biological activity of nevirapine derivatives.