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

TLDR

ADMET properties are essential for drug, pesticide, food additive, consumer product, and industrial chemical development and environmental and human hazard assessment, yet the workflow is limited by the availability of high‑quality data. The paper introduces admetSAR, an ADMET structure‑activity relationship database. admetSAR is an open‑source, continually updated database that allows text and structure searches and provides a user‑friendly interface for querying chemicals by CAS number, common name, or structural similarity. The database contains more than 210,000 curated ADMET data points for over 96,000 compounds, 45 property types, and offers 22 qualitative classification and 5 quantitative regression models with high predictive accuracy. admetSAR is freely available at http://www.admetexp.org.

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.