| URL: | http://lmmd.ecust.edu.cn/admetsar2/ |
| Full name: | ADMET structure-activity relationship database |
| Description: | 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. It also provides prediction of ADMET properties for novel chemicals, and structural optimization in terms of ADMET properties in drug discovery. |
| Year founded: | 2012 |
| Last update: | 2018 |
| Version: | version 2 |
| Accessibility: |
Accessible
|
| Country/Region: | China |
| Data type: | |
| Data object: | |
| Database category: | |
| Major species: |
NA
|
| Keywords: |
| University/Institution: | East China University of Science and Technology |
| Address: | Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology, 130 Meilong Road, Shanghai 200237, China |
| City: | Shanghai |
| Province/State: | Shanghai |
| Country/Region: | China |
| Contact name (PI/Team): | Prof. Yun Tang |
| Contact email (PI/Helpdesk): | ytang234@ecust.edu.cn |
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admetSAR 2.0: web-service for prediction and optimization of chemical ADMET properties. [PMID: 30165565]
Summary: admetSAR was developed as a comprehensive source and free tool for the prediction of chemical ADMET properties. Since its first release in 2012 containing 27 predictive models, admetSAR has been widely used in chemical and pharmaceutical fields. This update, admetSAR 2.0, focuses on extension and optimization of existing models with significant quantity and quality improvement on training data. Now 47 models are available for both drug discovery and environmental risk assessment. In addition, we added a new module named ADMETopt for lead optimization based on predicted ADMET properties. |
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admetSAR: a comprehensive source and free tool for assessment of chemical ADMET properties. [PMID: 23092397]
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. |