Predictive toxicology of chemicals and database mining

作     者：Jiansuo Wang Luhua Lai Youqi Tang 

作者机构：Peking Univ Coll Chem & Mol Engn Inst Phys Chem Beijing 100871 Peoples R China 

出 版 物：《Chinese Science Bulletin》 (中国科学通报)

年 卷 期：2000年第45卷第12期

页      面：1093-1097页

核心收录：

学科分类：0817[工学-化学工程与技术] 08[工学] 

基　　金：National Natural Science Foundation of China, NSFC, (29525306) Ministry of Science and Technology of the People's Republic of China, MOST, (863-103-13-04-02) 

主　　题：predictive toxicology database mining similarity analysis structure patterns QSAR. 

摘      要：The toxic chemicals from the database Registry of Toxic Effects of Chemical Substances (RTECS) were analyzed by structural similarity comparison, which shows that the structure patterns or characteristics of toxic chemicals exist in a sufficiently large database. Then, a two-step strategy was proposed to explore noncongeneric toxic chemicals in the database: the screening of structure patterns by similarity comparison and the derivation of detailed relationship between structure and activity by using comparative molecular field analysis (CoMFA) of Quantitative Structure-Activity Relationship (QSAR) technologies. From the performance of the procedure, such a stepwise scheme is demonstrated to be feasible and effective to mine a database of toxic chemicals. It can be anticipated that database mining of toxic chemicals will be a new area for predictive toxicology of chemicals.