Peripheries of Molecular Projection in Three-dimensional Space and Studies of Quantitative Structure-activity Relationships

作     者：张庆友 罗操操 齐玉华 董林 王俊 许禄 

作者机构：Changchun Institute of Applied Chemistry Chinese Academy of Sciences Changchun Jilin 130022 China 

基　　金：Project supported by the National Natural Science Foundation of China (No. 20077026) 

出 版 物：《Chinese Journal of Chemistry》 (中国化学（英文版）)

年 卷 期：2004年第22卷第6期

页      码：605-610页

摘      要：A new index, i.e., the periphery representation of the projection of a molecule from 3D space to a 2D plane is described. The results, correlation with toxicity of substituted nitrobenzenes, obtained by using periphery descrip-tors are much better than that obtained by using the areas (i.e., shadows) of projections of the compounds. Even better results were achieved by using the combination of periphery descriptors and the projections areas as well as the indicated variable K reflecting the action of group NO2 position on the benzene ring.

主 题 词：nitrobenzene periphery projection QSAR toxicity 

学科分类：081704[081704] 07[理学] 08[工学] 0817[工学-轻工类] 070303[070303] 0703[理学-化学类] 

核心收录：

D　O　I：10.1002/cjoc.20040220622

馆 藏 号：203408506...