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采用三维全息原子场作用矢量(3D-HoVAIF)对42个咪唑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(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深入分析和检验.PLS建模的复相关系数、留一法交互校验复相关系数和外部样本校验复相关系数分别为0.912、0.847、0.931.结果表明,3D-HoVAIF能较好表征咪唑衍生物类抗艾滋病药物分子结构信息,所建QSAR模型具有良好稳定性和预测能力,为抗艾滋病药物的研发提供一定的理论基础.
QSAR was used to study the QSARs of 42 imidazole derivatives anti-AIDS drugs using 3D-HoVAIF.The PLS model was used to model the anti-AIDS drugs and the internal and external double Validation method to analyze the stability of the model in-depth analysis and testing.PLS modeling of the complex correlation coefficient, leaving a method of cross-validation cross-correlation coefficient and the external sample calibration coefficient of correlation were 0.912,0.847,0.931.The results show that, 3D-HoVAIF can better characterize the molecular structure of imidazole derivatives anti-AIDS drugs. The constructed QSAR model has good stability and predictive ability and provides a theoretical basis for the development of anti-AIDS drugs.