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Is it time for artificial intelligence to predict the function of natural products based on 2D-structure

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Abstract

Currently, there is no established technique that allows the function of a compound produced by nature to be predicted by looking at its 2-dimensional chemical structure. One of chemistry's grand challenges: to find a function for every known metabolite. We explore the opportunity for Artificial Intelligence to provide rationale interrogation of metabolites to predict their function.

Graphical abstract: Is it time for artificial intelligence to predict the function of natural products based on 2D-structure

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Publication details

The article was received on 02 Mar 2019, accepted on 04 Jun 2019 and first published on 06 Jun 2019


Article type: Review Article
DOI: 10.1039/C9MD00128J
Med. Chem. Commun., 2019, Advance Article

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    Is it time for artificial intelligence to predict the function of natural products based on 2D-structure

    M. Liu, P. Karuso, Y. Feng, E. Kellenberger, F. Liu, C. Wang and R. J. Quinn, Med. Chem. Commun., 2019, Advance Article , DOI: 10.1039/C9MD00128J

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