关键词: 分子结构描述符, 吡喃酮类化合物, 抗艾滋病药物, 定量构效关系

Abstract: This paper used molecular structure descriptors for structural characterization of pyran derivatives and for prediction of anti human immunodeficiency virus（HIV）activity，with stepwise regression（SMR）method，the quantitative model for relationship of molecular structure descriptors and activity was built up and achieved good results. The correlation coefficient of R of the model was 0. 985 7 ；followed with leave one out（LOO） cross examination ，the correlation coefficient R was 0. 954 6，these indicated that the quantitative relationship model had good stability and predictability.

Key words: molecular structure descriptors, pyranones, anti AIDS drugs, quantitative structureactivity relationship