Back to Search
Start Over
admetSAR: a comprehensive source and free tool for assessment of chemical ADMET properties.
- Source :
-
Journal of chemical information and modeling [J Chem Inf Model] 2012 Nov 26; Vol. 52 (11), pp. 3099-105. Date of Electronic Publication: 2012 Nov 01. - Publication Year :
- 2012
-
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.
- Subjects :
- Animals
Consumer Product Safety
Databases, Chemical
Food Additives pharmacokinetics
Food Additives toxicity
Humans
Internet
Logistic Models
Pesticides pharmacokinetics
Pesticides toxicity
Prescription Drugs pharmacokinetics
Prescription Drugs toxicity
Structure-Activity Relationship
Algorithms
Food Additives chemistry
Pesticides chemistry
Prescription Drugs chemistry
Software
Subjects
Details
- Language :
- English
- ISSN :
- 1549-960X
- Volume :
- 52
- Issue :
- 11
- Database :
- MEDLINE
- Journal :
- Journal of chemical information and modeling
- Publication Type :
- Academic Journal
- Accession number :
- 23092397
- Full Text :
- https://doi.org/10.1021/ci300367a