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采用三维全息原子场作用矢量(3D-HoVAIF)对36个苯并噁嗪酮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(partialleast 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(leave-one-out,LOO)交互校验(cross-validation,CV)复相关系数(Q_(CV))和外部样本校验复相关系数(Q_(ext))分别为0.906、0.865、0.815.结果表明,3D-HoVAIF能较好表征苯并噁嗪酮衍生物类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.
To study the QSARs of 36 benzoxazinone derivatives anti-AIDS drugs using 3D-HoVAIF, a partial least square regression (PLS) The internal stability and the stability of the model were analyzed and verified by both internal and external double verification methods.The complex correlation coefficients (R_ (cum), leave-one-out (LOO) The cross-validation (CV) complex correlation coefficient (Q CV) and the external sample calibration complex correlation coefficient (Q ext) were 0.906, 0.865, 0.815, respectively. The results show that 3D-HoVAIF can be better characterized Benzoxazinone derivative anti-AIDS drug molecular structure information, which can establish a good stability and predictability of the QSAR model, provide a theoretical basis for the development of anti-AIDS drugs.