New autocorrelation topological indexes and their application in QSAR study

作     者：王鹏 杨蕾 陈春云 高大文 龙明策 

作者机构：Center of Green Chemistry and TechnologySchool of Municipal and Environment Harbin Institute of Technology Harbin 150001 China Dept. of Applied Chemistry Harbin Institute of Technology Harbin 150001 China 

出 版 物：《Journal of Harbin Institute of Technology(New Series)》 (哈尔滨工业大学学报（英文版）)

年 卷 期：2005年第12卷第1期

页      面：41-43页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：SponsoredbytheScientificReseachFoundationofHarbinInstituteofTechnology(GrantNo. 2002 58)andthePost doctorFundingofHeilongjiangProvince 

主　　题：autocorrelation topological index QSAR prediction 

摘      要：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 *** 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.