title: admetSAR: a comprehensive source and free tool for assessment of chemical ADMET properties.
abstract: 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 the published literature. 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. AdmetSAR is accessible free of charge at http://www.admetexp.org.
authors.affiliation: Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology, 130 Meilong Road, Shanghai 200237, China.
authors.forename: Feixiong
authors.initials: F
authors.lastname: Cheng
authors.forename: Weihua
authors.initials: W
authors.lastname: Li
authors.forename: Yadi
authors.initials: Y
authors.lastname: Zhou
authors.forename: Jie
authors.initials: J
authors.lastname: Shen
authors.forename: Zengrui
authors.initials: Z
authors.lastname: Wu
authors.forename: Guixia
authors.initials: G
authors.lastname: Liu
authors.forename: Philip W
authors.initials: PW
authors.lastname: Lee
authors.forename: Yun
authors.initials: Y
authors.lastname: Tang
mesh_terms: D000465:Algorithms; D000818:Animals; D003257:Consumer Product Safety; D062126:Databases, Chemical; D005503:Food Additives / Q000737:chemistry* / Q000493:pharmacokinetics / Q000633:toxicity; D006801:Humans; D020407:Internet; D016015:Logistic Models; D010575:Pesticides / Q000737:chemistry* / Q000493:pharmacokinetics / Q000633:toxicity; D055553:Prescription Drugs / Q000737:chemistry* / Q000493:pharmacokinetics / Q000633:toxicity; D012984:Software; D013329:Structure-Activity Relationship
chemical_list: D005503:Food Additives; D010575:Pesticides; D055553:Prescription Drugs