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

Organic & Biomolecular Chemistry
Tiago Rodrigues

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.

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Citations

Aug 3, 2018·Organic & Biomolecular Chemistry·Víctor BlascoJ Alberto Marco
Jan 22, 2019·Natural Product Reports·Anthony R CarrollMichèle R Prinsep
May 16, 2019·Chemical Communications : Chem Comm·Tiago RodriguesGonçalo J L Bernardes
May 19, 2019·Pharmaceutical Research·Thomas LaneSean Ekins
Oct 13, 2018·Chemical Science·Tiago RodriguesGonçalo J L Bernardes
Jul 30, 2020·Molecular Informatics·Ya Chen, Johannes Kirchmair
Dec 9, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Jeysson Sánchez-SuárezEricsson Coy-Barrera
Jul 17, 2018·Journal of Chemical Information and Modeling·Ya ChenJohannes Kirchmair
Oct 8, 2019·Journal of Chemical Information and Modeling·Nicholas T CockroftJames R Fuchs

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Methods Mentioned

BETA
MDS
X-ray
acylation
chemical modification
pull-down
in silico methods

Software Mentioned

Target Inference Generator ( TIGER )
PASS
SPiDER )
DOGS
SPiDER
Reaxys® Synthesis Planner
CoLibri

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