Sustainable Practices in Medicinal Chemistry Part 2: Green by Design
Sustainable Practices in Medicinal Chemistry Part 2: Green by Design
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DOI：
10.1021/acs.jmedchem.6b01837
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发表时间：
2017-07-27
影响因子：
7.3
通讯作者：
Bryan, Marian C.
中科院分区：
文献类型：
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作者：
Aliagas, Ignacio;Berger, Raphaelle;Bryan, Marian C.
随着合成方法学的不断发展，药物化学家的工具包不断膨胀。然而，由于时间和资源有限，以及对我们的实地环境影响的了解日益加深，关键是要将可以制作的内容细化为应该制作的内容。这篇综述试图强调药物发现中的多种化学信息学方法，这些方法可以影响分类设计和执行，影响以更可持续的方式快速产生高价值分子的可能性。这一策略为化学家提供了设计和提炼大量文库的工具，强调“类毒品”，并快速识别SAR趋势。项目的成功，即确定临床候选对象，可以用更少的分子更快地实现，更深远的影响是使用更少的资源和产生更少的废物，从而帮助“绿化”我们的领域。
With the development of ever-expanding synthetic methodologies, a medicinal chemist's toolkit continues to swell. However, with finite time and resources as well as a growing understanding of our field's environment impact, it is critical to refine what can be made to what should be made. This review seeks to highlight multiple cheminformatic approaches in drug discovery that can influence and triage design and execution impacting the likelihood of rapidly generating high-value molecules in a more sustainable manner. This strategy gives chemists the tools to design and refine vast libraries, stress "druglikeness", and rapidly identify SAR trends. Project success, i.e., identification of a clinical candidate, is then reached faster with fewer molecules with the farther-reaching ramification of using fewer resources and generating less waste, thereby helping "green" our field.