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 journalReview article


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 languageEnglish
Pages (from-to)1667-1677
Number of pages11
Issue number10
Publication statusPublished - 1 Oct 2019


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