吡喃酮类化合物定量构效关系研究  

Quantitative Analysis of Structure-Activity of Pyranones

作　　者：俞青芬[1] 

机构地区：[1]青海民族大学化学化工学院,青海西宁810007

出　　处：《江汉大学学报（自然科学版）》2017年第3期225-229,共5页Journal of Jianghan University：Natural Science Edition

基　　金：教育部春晖计划资助项目(Z2012103)

摘　　要：采用分子结构描述符对吡喃酮类化合物进行结构表征和抗人类免疫缺陷病毒(HIV)的活性预测,通过逐步回归(SMR)方法建立了分子结构描述符与活性之间的定量模型,取得了良好的结果,其模型相关系数R=0.985 7;继以留一法(LOO)进行交互检验,相关系数R=0.954 6,说明定量相关模型具有良好的稳定性和预测能力。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.

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 

分 类 号：TQ468.5[化学工程—制药化工]