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Issue 10, 2019
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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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Article information


Submitted
02 Mar 2019
Accepted
04 Jun 2019
First published
06 Jun 2019

Med. Chem. Commun., 2019,10, 1667-1677
Article type
Review Article

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, 10, 1667
DOI: 10.1039/C9MD00128J

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