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

Miaomiao Liu; Peter Karuso; Yunjiang Feng; Esther Kellenberger; Fei Liu; Can Wang; Ronald J. Quinn

doi:10.1039/c9md00128j

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

Miaomiao Liu, Peter Karuso, Yunjiang Feng, Esther Kellenberger, Fei Liu, Can Wang, Ronald J. Quinn^*

^*Corresponding author for this work

Research output: Contribution to journal › Review article › peer-review

11 Citations (Scopus)

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.

Original language	English
Pages (from-to)	1667-1677
Number of pages	11
Journal	MedChemComm
Volume	10
Issue number	10
DOIs	https://doi.org/10.1039/c9md00128j
Publication status	Published - 1 Oct 2019

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10.1039/c9md00128j

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6836574/

Cite this

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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.",

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AU - Liu, Fei

AU - Wang, Can

AU - Quinn, Ronald J.

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AB - 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.

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

Abstract

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