admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties
admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties
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admetSAR：用于评估化学 ADMET 特性的综合来源和免费工具
DOI：
10.1021/ci300367a
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发表时间：
2012-11-01
影响因子：
5.6
通讯作者：
Tang, Yun
中科院分区：
文献类型：
--
作者：
Cheng, Feixiong;Li, Weihua;Tang, Yun
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。这一信息在进行环境和人类危害评估时特别有用。化学品安全评估工作流程中最关键的限速步骤是提供高质量的数据。本文介绍了一个ADMET构效关系数据库，简称为admetSAR。它是一个开源的，文本和结构可搜索的，并不断更新的数据库，收集，策划和管理可用的ADMET相关属性数据从已发表的文献。在admetSAR中，超过210，000个ADMET注释的数据点，涉及超过96，000种独特的化合物，具有45种ADMET相关特性，蛋白质，物种或生物体，这些数据点是从大量不同的文献中精心挑选出来的。该数据库提供了一个用户友好的界面，可以使用CAS登记号、通用名称或结构相似性查询特定的化学品概况。此外，该数据库包括22个定性分类和5个定量回归模型，具有高度的预测准确性，允许估计生态/哺乳动物ADMET性能的新化学品。AdmetSAR可在http://www.admetexp.org上免费访问。
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.