Shanghai Key Laboratory of New Drug Design, School of Pharmacy, East China University of Science and Technology, 130 Meilong Road, Shanghai 200237, China.
J Chem Inf Model. 2012 Nov 26;52(11):3099-105. doi: 10.1021/ci300367a. Epub 2012 Nov 1.
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.
吸收、分布、代谢、排泄和毒性(ADMET)性质在药物、农药、食品添加剂、消费品和工业化学品的发现/开发中起着关键作用。当进行环境和人类危害评估时,这些信息尤其有用。化学安全评估工作流程中最关键的限速步骤是高质量数据的可用性。本文描述了一个 ADMET 结构-活性关系数据库,简称 admetSAR。它是一个开源的、可文本和结构搜索的、不断更新的数据库,用于收集、整理和管理来自已发表文献的可用 ADMET 相关性质数据。在 admetSAR 中,从大量不同的文献中精心整理了超过 96000 种独特化合物的 210000 多个 ADMET 注释数据点,涉及 45 种 ADMET 相关性质、蛋白质、物种或生物体。该数据库提供了一个用户友好的界面,可使用 CAS 登记号、通用名或结构相似度查询特定的化学特性。此外,该数据库还包含 22 个定性分类和 5 个具有高度预测准确性的定量回归模型,可用于估计新型化合物的生态/哺乳动物 ADMET 特性。admetSAR 可在 http://www.admetexp.org 免费访问。
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