A drug-likeness toolbox facilitates ADMET study in drug discovery.,Drug Discovery Today

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A drug-likeness toolbox facilitates ADMET study in drug discovery.
Drug Discovery Today ( IF 6.5 ) Pub Date : 2019-11-06 , DOI: 10.1016/j.drudis.2019.10.014
Chen-Yang Jia ₁ , Jing-Yi Li ₁ , Ge-Fei Hao ₂ , Guang-Fu Yang ₃

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Undesirable pharmacokinetic (PK) properties or unacceptable toxicity are the main causes of the failure of drug candidates at the clinical trial stage. Since the concept of drug-likeness was first proposed, it has become an important consideration in the selection of compounds with desirable bioavailability during the early phases of drug discovery. Over the past decade, online resources have effectively facilitated drug-likeness studies in an economical and time-efficient manner. Here, we provide a comprehensive summary and comparison of current accessible online resources, in terms of their key features, application fields, and performance for in silico drug-likeness studies. We hope that the assembled toolbox will provide useful guidance to facilitate future in silico drug-likeness research.

中文翻译：

药物相似性工具箱可促进ADMET在药物发现中的研究。

在临床试验阶段，不良的药代动力学（PK）特性或不良的毒性是候选药物失败的主要原因。自从首次提出类似药物的概念以来，它已成为在药物发现早期阶段选择具有理想生物利用度的化合物时的重要考虑因素。在过去的十年中，在线资源以经济和省时的方式有效地促进了药物相似性研究。在这里，我们提供了当前可访问的在线资源的全面摘要和比较，包括它们的关键特征，应用领域以及计算机模拟药物研究的性能。我们希望组装后的工具箱将提供有用的指导，以促进未来的计算机模拟药物研究。

更新日期：2019-11-06

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