文献类型：期刊文献

英文题名：admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties

作者：Cheng, Feixiong[1];Li, Weihua[1];Zhou, Yadi[1];Shen, Jie[1];Wu, Zengrui[1];Liu, Guixia[1];Lee, Philip W.[1];Tang, Yun[1]

机构：[1]E China Univ Sci & Technol, Shanghai Key Lab New Drug Design, Sch Pharm, Shanghai 200237, Peoples R China

年份：2012

卷号：52

期号：11

起止页码：3099

外文期刊名：JOURNAL OF CHEMICAL INFORMATION AND MODELING

收录：;EI(收录号：20124815741059);WOS:【SCI-EXPANDED(收录号:WOS:000311461400029)】；

基金：This work was supported by the 863 Project (Grant 2012AA020308), the National Natural Science Foundation of China (Grant 21072059), the Fundamental Research Funds for the Central Universities (Grant WY1113007, WY1014010), the National S&T Major Project of China (Grant 2011ZX09307-002-03), and the Shanghai Committee of Science and Technology (Grant 11DZ2260600).

语种：英文

外文关键词：Industrial chemicals - Classification (of information) - Regression analysis - Consumer products - Indicators (chemical) - Additives - Chemical contamination - Database systems

摘要：Absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties play key roles in the discovery/development of drugs, pesticides, food additives, consumer products and industrial chemicals. This information is especially useful when to conduct environmental and human hazard assessment. The most critical rate limiting step in the chemical safety assessment workflow is the availability of high quality data. This paper describes an ADMET structure-activity relationship database, abbreviated as admetSAR. It is an open source, text and structure searchable, and continually updated database that collects curates and manages available ADMET-associated properties data from published literatures. In admetSAR, over 210 000 ADMET annotated data points for more than 96 000 unique compounds with 45 kinds of ADMET-associated properties, proteins, species or organisms have been carefully curated from a large number of diverse literatures. The database provides a user-friendly interface to query a specific chemical profile, using either CAS registry number, common name or structure similarity. In addition, the database includes 22 qualitative classification and 5 quantitative regression models with highly predictive accuracy, allowing to estimate ecological/mammalian ADMET properties for novel chemicals. The admetSAR is accessible free of charge at http://www.admetexp.org.