哈尔滨工业大学学报（英文版）2005，Vol.12Issue(1)：41-43,3.
New autocorrelation topological indexes and their application in QSAR study
New autocorrelation topological indexes and their application in QSAR study
摘要
Abstract
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.关键词
autocorrelation topological index/QSAR/predictionKey words
autocorrelation topological index/QSAR/prediction分类
信息技术与安全科学引用本文复制引用
WANG Peng,YANG Lei,CHEN Chun-yun,GAO Da-wen,LONG Ming-ce..New autocorrelation topological indexes and their application in QSAR study[J].哈尔滨工业大学学报（英文版）,2005,12(1):41-43,3.基金项目
Sponsored by the Scientific Reseach Foundation of Harbin Institute of Technology( Grant No. 2002-58) and the Post-doctor Funding of Heilongjiang Province. （ Grant No. 2002-58）
