摘要
采用分子全息距离矢量方法描述40个氨基喹啉类化合物的分子结构,运用主成分回归方法建模进行定量构效关系分析,预测其抗疟原虫活性。其两组活性数据所得结果相关系数分别为0.9438和0.9737,交互检验相关系数分别为0.8305和0.9098。由此表明所建立的多参数模型稳定,能较好地预测氨基喹啉类药物的抗疟原虫活性。为指导和设计新的高效低毒抗疟疾药物提供有力依据。
Quantitative Structure-Activity Relationship （QSAR） is one of the most important fundamental fields in pure and applied chemistry. More and more chemists, biologists and pharmacologists have devoted themselves into this field. Molecular structural characterization is one of the keys to the success of QSAR study. Topological indices can be obtained requiring nothing but molecular planar structure, and are relatively easy to calculate. In this thesis, a new type of topological indices, called molecular holographic distance vector （MHDV） developed in our laboratory, was proposed to characterize the structures of the aminoquinolines molecules and was employed to relate to the antiplasmodial activities of the aminoquinolines by means of principal component regression （PCR） method. For two sets of aminoquinolines, the correlation coefficient （R） between the estimated and the observed activities are respectively 0. 943 8 and 0. 973 7 and the R obtained by cross-validation method are respectively 0. 830 5 and 0. 909 8, which showed the estimation stability and predictive ability of the model based on the MHDV descriptors.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
2005年第7期537-541,共5页
Computers and Applied Chemistry
关键词
定量构效关系
分子全息距离矢量
抗疟原虫活性
氨基喹啉
活性预测
QSAR, molecular holographic distance vector （MHDV） , antiplasmodial activities, aminoquinolines, activity prediction
