三维原子场全息作用矢量用于HETP类抗艾滋病类药物活性定量构效关系研究

定量构效关系为药物设计和筛选提供相对简便途径并受到广泛重视。为更好模拟药物结构与活性间相关性,尝试采用本实验室新近提出三维原子场全息作用矢量,基于三种经典原子间静电、立体和疏水即非键作用方式,不借助任何实验参数对35个HETP类抗艾滋病药物进行定量活性构效关系。模型估计和交互校验复相关系数和标准偏筹分别为R_(cu)~2=0．882、Q_(?)~2 =0．812与RMSEE=0．43。模型具良好稳定性和预测力,表明此矢量在分子结构表征和生物活性预测的适应性。

QSAR studies of HETP anti-HIV drug using three-dimensional holographic vector of atomic interaction field (3D-HoVAIF)

Quantitative Structure-Activity Relationship(QSAR),which investigates the quantitative relationship between the molecular structural parameters and biological activities or dependent functions,is one of the most important fundamental fields in pure and ap- plied chemistry and pharmacy.In this paper,a newly developed three-dimensional holographic vector of atomic interaction field(3D- HoVAIF)was used to describe the chemical structure of anti-HIV drug-35 HETP.The cumulative multiple correlation coefficient (R_(cu)~2),cumulative cross-validated(Q_(cu)~2)and root mean square error of estimation(RMSEE)for the training set are R_(cu)~2=0.882,Q_(cu)~2 =0.812 and RMSEE=0.43 respectively,which are all better than correlative report.The model has favorable stability and good pre- diction capabilities and the 3D-HoVAIF is applicable to the molecular structural characterization and biological activity prediction.