摘要
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问相关性，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差分别为Rcu^2=0．882、Qcu^2=0812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。
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 applied 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 （ Rcu^2 ）, cumulative cross-validated （ Qcu^2 ） and root mean square error of estimation （RMSEE） for the training set are Rcu^2 = 0. 882, Qcu^2 = 0. 812 and RMSEE = 0. 43 respectively, which are all better than correlative report. The model has favorable stability and good prediction capabilities and the 3D-HoVAIF is applicable to the molecular structural characterization and biological activity prediction.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2007年第2期185-188,共4页
Computers and Applied Chemistry
基金
国家"春晖计划"教育部启动基金[99-1-5+4-6]
重庆市应用基础基金[01-3-6]
重庆大学科技攻关创新项目资助课题[03-5-8]
关键词
三维原子场全息作用矢量
定量构效关系
抗艾滋病类药物
结构表征
three-dimensional holographic vector of atomic interaction field （3D-HoVAIF）, quantitative structure-activity relationship, anti-HIV drug, molecular structure characterization
