Issue 44, 2017

Harnessing the potential of natural products in drug discovery from a cheminformatics vantage point

Abstract

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.

Graphical abstract: Harnessing the potential of natural products in drug discovery from a cheminformatics vantage point

Article information

Article type
Review Article
Submitted
31 Aug 2017
Accepted
24 Oct 2017
First published
31 Oct 2017

Org. Biomol. Chem., 2017,15, 9275-9282

Harnessing the potential of natural products in drug discovery from a cheminformatics vantage point

T. Rodrigues, Org. Biomol. Chem., 2017, 15, 9275 DOI: 10.1039/C7OB02193C

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