In Silico Absorption, Distribution, Metabolism, Excretion, and Pharmacokinetics (ADME-PK): Utility and Best Practices. An Industry Perspective from the International Consortium for Innovation through Quality in Pharmaceutical Development
In Silico Absorption, Distribution, Metabolism, Excretion, and Pharmacokinetics (ADME-PK): Utility and Best Practices. An Industry Perspective from the International Consortium for Innovation through Quality in Pharmaceutical Development
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DOI：
10.1021/acs.jmedchem.7b00487
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发表时间：
2017-11-23
影响因子：
7.3
通讯作者：
Broccatelli, Fabio
中科院分区：
文献类型：
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作者：
Lombardo, Franco;Desai, Prashant V.;Broccatelli, Fabio
用于研究新化学实体的吸收、分布、代谢、排泄和药代动力学 (ADME-PK) 特性的计算机工具是当前工业药物发现范式的一个组成部分。尽管许多公司活跃在该领域，但从事该领域的科学家在寻求如何在工业环境中启动和维护计算机 ADME-PK 基础设施的指导时，不一定具有相同的背景，并且资源有限。这项工作总结了参加 In Silica ADME 工作组的一组工业二氧化硅和实验 ADME 科学家的观点，该工作组是国际药物开发质量创新联盟 (IQ) 药物代谢领导小组的一个子组。关于计算机 ADME-PK 的优点、注意事项和影响的概述应为从事药物设计的药物化学家、计算化学家和 DMPK 科学家提供资源，以增加他们在该领域的知识。
In silico tools to investigate absorption, distribution, metabolism, excretion, and pharmacokinetics (ADME-PK) properties of new chemical entities are an integral part of the current industrial drug discovery paradigm. While many companies are active in the field, scientists engaged in this area do not necessarily share the same background and have limited resources when seeking guidance on how to initiate and maintain an in silico ADME-PK infrastructure in an industrial setting. This work summarizes the views of a group of industrial in silica and experimental ADME scientists, participating in the In Silica ADME Working Group, a subgroup of the International Consortium for Innovation through Quality in Pharmaceutical Development (IQ) Drug Metabolism Leadership Group. This overview on the benefits, caveats, and impact of in silico ADME-PK should serve as a resource for medicinal chemists, computational chemists, and DMPK scientists working in drug design to increase their knowledge in the area.