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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。
Molecular holographic distance vector method was used to describe the molecular structure of 40 aminoquinolines. The principal components regression method was used to establish the quantitative structure-activity relationship analysis and predict the anti-Plasmodium activity. The correlation coefficients between the two groups of active data were 0.9438 and 0.9737 respectively, and the correlation coefficients of interaction test were 0.8305 and 0.9098 respectively. The results show that the established multi-parameter model is stable and can predict the anti-parasite activity of aminoquinolines better. To guide and design a new high-efficiency and low-toxicity anti-malaria drugs provide a strong basis.