Bristol Myers Squibb, San Diego, CA, USA.
Kronos Bio, Cambridge, MA, USA.
Methods Mol Biol. 2022;2390:447-460. doi: 10.1007/978-1-0716-1787-8_20.
ADMET (absorption, distribution, metabolism, excretion, and toxicity) describes a drug molecule's pharmacokinetics and pharmacodynamics properties. ADMET profile of a bioactive compound can impact its efficacy and safety. Moreover, efficacy and safety are considered some of the major causes of clinical attrition in the development of new chemical entities. In past decades, various machine learning or quantitative structure-activity relationship (QSAR) methods have been successfully integrated in the modeling of ADMET. Recent advances have been made in the collection of data and the development of various in silico methods to assess and predict ADMET of bioactive compounds in the early stages of drug discovery and development process.
ADMET（吸收、分布、代谢、排泄和毒性）描述了药物分子的药代动力学和药效动力学特性。生物活性化合物的 ADMET 特征会影响其疗效和安全性。此外，疗效和安全性被认为是新化学实体开发过程中导致临床淘汰的主要原因之一。在过去几十年中，各种机器学习或定量构效关系（QSAR）方法已成功集成到 ADMET 的建模中。在药物发现和开发过程的早期阶段，为了评估和预测生物活性化合物的 ADMET，在数据收集和各种计算方法的开发方面已经取得了一些进展。
