【摘要】 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。更多还原

【Abstract】 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; Hie results suggest the estimation stability and predictive ability of the model based on the H - MEDV descriptors.更多还原