Harnessing the potential of natural products in drug discovery from a cheminformatics vantage point,Organic & Biomolecular Chemistry

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Harnessing the potential of natural products in drug discovery from a cheminformatics vantage point
Organic & Biomolecular Chemistry ( IF 2.9 ) Pub Date : 2017-10-31 00:00:00 , DOI: 10.1039/c7ob02193c
Tiago Rodrigues _{1,

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Affiliation

Natural products (NPs) present a privileged source of inspiration for chemical probe and drug design. Despite the biological pre-validation of the underlying molecular architectures and their relevance in drug discovery, the poor accessibility to NPs, complexity of the synthetic routes and scarce knowledge of their macromolecular counterparts in phenotypic screens still hinder their broader exploration. Cheminformatics algorithms now provide a powerful means of circumventing the abovementioned challenges and unlocking the full potential of NPs in a drug discovery context. Herein, I discuss recent advances in the computer-assisted design of NP mimics and how artificial intelligence may accelerate future NP-inspired molecular medicine.

中文翻译：

从化学信息学的优势出发，利用天然产物在药物研发中的潜力

天然产物（NPs）为化学探针和药物设计提供了独特的灵感来源。尽管对潜在的分子结构进行了生物学上的预先验证及其在药物发现中的相关性，但NPs的可及性差，合成路线的复杂性以及在表型筛选中对大分子对应物的了解不足仍然阻碍了它们的广泛探索。现在，化学信息学算法提供了一种强大的手段，可以克服上述挑战并在药物开发过程中释放NP的全部潜力。在本文中，我将讨论NP模仿物的计算机辅助设计的最新进展，以及人工智能如何促进未来NP启发的分子医学的发展。

更新日期：2017-11-15

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