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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。
Thirty-three Nevirapine anti-HIV drugs were studied by QSAR using 3D-HoVAIF. Partial least squares regression (PLSR) was used to establish the quantitative structure-activity relationship model, and the internal and external double verification methods were used to analyze and test the stability of the model. The complex correlation coefficient (Rcum2) (LOO) CVC (Qcum2) and EXC (Qext2) were 0.835,0.530 and 0.181, respectively. The results show that 3D-HoVAIF can better characterize the molecular structure of Nevirapine anti-AIDS drugs, and the model has good stability and predictive ability.