苯乙基噻唑硫脲衍生物类抗艾滋病药物3D-QSAR研究

摘要：采用三维全息原子场作用矢量（3D-HoVAIF）对61个苯乙基噻唑硫脲衍生物类抗艾滋病药物进行定量构效关系(QSAR)研究.运用偏最小二乘回归（partial least square regression, PLS）建模，同时采用内部及外部双重验证的办法对所得模型稳定性能进行了深入分析和检验.PLS建模的复相关系数（Rcum）、留一法（leave-one-out, LOO）交互校验（cross-validation, CV）复相关系数（QCV）和外部样本校验复相关系数（Qext）分别为0.907、0.878、0.913.结果表明，3D-HoVAIF能较好表征苯乙基噻唑硫脲衍生物抗艾滋病药物分子结构信息，因而能建立具有良好稳定性和预测能力的QSAR模型，为抗艾滋病药物的研发提供一定的理论基础.

Studies of the quantitative structure activity relationship for phenylethylthiazolylthiourea of anti-HIV drug using new three-dimensional structure descriptors

ABSTRACT: A newly developed three-dimensional holographic vector of atomic interaction field (3D-HoVAIF) was used to describe the chemical structures of 36 anti-HIV drugs as phenylethylthiazolylthiourea derivatives. Here one quantitative structure activity relationship (QSAR) model was built by partial least square regression (PLS). The estimation stability and generalization ability of the model were strictly analyzed by both internal and external validations. The correlation coefficient of established PLS model (Rcum), leave-one-out cross-validation (Qcv), predicted values versus experimental ones of external samples (Qext) were 0.907, 0.878, 0.913, respectively. The results indicated that QSAR model had both favorable estimation stability and good prediction capabilities. Satisfactory results showed that 3D-HoVAIF can preferably express information related to biological activity of phenylethylthiazolylthiourea derivatives.