Three-dimensional structural features and the toxicity of aminobenzenes and phenols  

作　　者：XU Lu(许禄) YANG Jiaan(杨嘉安) 

机构地区：Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China

出　　处：《Science China Chemistry》2003年第5期431-438,共8页中国科学（化学英文版）

基　　金：国家自然科学基金

摘　　要：For a QSAR of the toxicity of aminobenzenes in environment and their structures, the projection areas of the molecules in 3D space were calculated. The combinations of the projection areas and quantum chemical as well as topological parameters were performed for the methods of regression analysis and neural network, and much better results than that by using CoMFA were achieved.For a QSAR of the toxicity of aminobenzenes in environment and their structures, the projection areas of the molecules in 3D space were calculated. The combinations of the projection areas and quantum chemical as well as topological parameters were performed for the methods of regression analysis and neural network, and much better results than that by using CoMFA were achieved.

关 键 词：aminobenzene  regression analysis  NEURAL network  3D PROJECTION area  QSAR. 

分 类 号：O6[理学—化学]