广西工学院学报2012，Vol.23Issue(3)：95-98,4.
分子电性-距离矢量对典型抗HIV类药物的有效表征
QSAR of typical anti-HIV molecular based on MEDV descriptors
摘要
Abstract
Using a kind of 2-D topological descriptors which is called Molecular Electronegativity-Distance Vector (MEDV), some quantitative structure-activity relationship (QSAR) models related the MEDV descriptors to the bioactivities of three sets of anti-H[V pharmacy molecular are developed. The MEDV descriptors are used to characterize and represent the structure of these three sets of compounds, then a VSMP program is used to optimize the obtained 91 variables. By multiple liner regression method, the QSAR models between molecular structures and the biological activity are established. In these three sets of compounds, the regressive correlation coefficient (r) and the correlation coefficient in prediction model (q) for TIBO compounds is 0.9304 and 0.8888 respectively. The resemble correlation coefficient and the correlation coefficient in prediction model of nevirapine derivatives is 0.8525 and 0.8155 respectively. Similarly, the values of r and q of cyclic urea is 0.9579 and 0.9084 respectively. The quantitative structure-activity relationship models based on MEDV vector descriptors have a good stability and predictive ability.关键词
定量结构-活性相关（QSAR）/TIBO类衍生物/环脲类衍生物/非核苷类逆转录酶抑制剂/MEDV描述子Key words
quantitative structure -activity relationship (QSAR)/TIBO/cyclic urea/nevirapine derivatives/MEDV descriptor分类
化学引用本文复制引用
张倩,张英,李琳..分子电性-距离矢量对典型抗HIV类药物的有效表征[J].广西工学院学报,2012,23(3):95-98,4.基金项目
广西科技厅项目 （）
广西工学院基金项目（院青05004）资助 （）
