【摘 要】
：
Considering the problems of classical structure parameters that existed in the study of quantitative structure activity relationship (QSAR). Two new groups of a
【机 构】
：
Center of Green Chemistry and Technology,Dept. of Applied Chemistry
【基金项目】
：
哈尔滨工业大学校科研和教改项目;黑龙江省博士后科研启动基金
论文部分内容阅读
Considering the problems of classical structure parameters that existed in the study of quantitative structure activity relationship (QSAR). Two new groups of autocorrelation topological indexes V(t), E(t),P(t) and A(t), B(t), C(t), D(t) were developed on the basis of molecular topology and autocorrelation function in mathematics. The first group were obtained from Van der Waals volume, electronegativity and topological vertex degree; and the second group were obtained from the different combination of topological vertex degree. Corresponding softwares of ATIJP and ATITP have been developed for calculating these two new groups of indexes. Better results have been obtained from the application of these indexes in QSAR study.
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