论文部分内容阅读
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 1east 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(R_(cum))、留一法交互校验复相关系数(Q_(CV))和外部样本校验复相关系数(Q_(ext))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.
The QSARs of 61 pethidinethiazide thioureas anti-AIDS drugs were studied by using 3D-HoVAIF vector.We used partial 1east square regression (PLS) ), And the stability of the model was analyzed and verified by internal and external double verification methods.The complex correlation coefficient (R_ (cum)), the reciprocal calibration complex correlation coefficient (Q_ (CV) and external sample calibration (Q ext) were 0.907, 0.878 and 0.913, respectively. The results showed that 3D-HoVAIF could better characterize the molecular structure information of anti-AIDS drugs of phenethylthiazole thiourea derivatives Therefore, a QSAR model with good stability and predictive ability can be established to provide a theoretical basis for the development of anti-AIDS drugs.