HMEDV描述法对氨基喹啉类抗疟药活性预测

Prediction on Inhibitory Activitv of Aminoauinolines on Malaria bv HMEDV

目的:研究氨基喹啉类化合物抗疟原虫活性的定量构效关系。方法:应用按氢分类的分子电距矢量描述40个氨基喹啉类化合物的分子结构,运用多元线性回归方法,对其抗疟原虫活性进行定量构效关系研究。结果:对于两组抗疟原虫活性数据所得结果相关系数分别为0．920和0．910。结论:说明所建立的多参数模型稳定并具有良好的估计和预测能力。

Objective： Study the relationship between the activity and structural parameters of aminoquinolines. Methods： A new type of topological indices, called the hydrogen - association classified molecular electrongativity - distance vector （ H - MEDV } developed in our laboratory, has been used to describe the chemical structure of 40 aminoquinolines. Reasonable molecular modeling results were achieved by a multiple linear regression （MLR）. Results： For two sets of aminoquinolines, the correlation coefficient （R） between the estimated and the observed activities were 0.920 and 0. 910 respectively. Conclusion： The results suggest the estimation stability and predictive ability of the model based on the H - MEDV descriptors.