【摘要】 采用三维全息原子场作用矢量(3D-HoVAIF)对32个吡咯类抗艾滋病药物进行结构参数化表征,并与其活性建立定量构效关系。分别采用多元线性回归(MLR)和偏最小二乘(PLS)进行建模,建模的复相关系数(R2cum)、交互校验复相关系数(Q2cum)和模型的标准偏差(SD)分别为R2cum=0.914、Q2cum=0.812、SD=0.236(MLR);R2cum=0.836、Q2cum=0.719、SD=0.314(PLS),结果均优于文献值(R2cum=0.667,Q2cum=0.581,SD=0.420)。所建模型具有良好的稳定性和预测能力,表明3D-HoVAIF能够较好地表征该类分子的结构,值得进一步推广应用。更多还原

【Abstract】 A newly developed three-dimensional holographic vector of atomic interaction field(3D-HoVAIF) was used to describe the structure of anti-HIV drug-32 pyrrole derivatives.Quantitative structure-activity relationship(QSAR) between the 3D-HoVAIF parameters and activity of pyrrole analogous were generated by multiple linear regression(MLR) and partial least square regression(PLS) with variable screening by the stepwise multiple regression technique and statistics.The cumulative multiple correlation coefficient(R2cum),Leave-One-Out(LOO) Cross-Validated(CV) correlation coefficient(Q2cum) and standard deviation for the training set(SD) were R2cum=0.914,Q2cum=0.812,SD=0.236(MLR);R2cum=0.836;Q2cum=0.719;SD=0.314(PLS),respectively,which were all better than that in previous report(R2cum=0.667,Q2cum=0.581,SD=0.420).The results showed that the models had favorable stability and better prediction capabilities and 3D-HoVAIF was applicable to the molecular structural characterization and biological activity prediction.更多还原