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 articlepeer-review

    8 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 languageEnglish
    Pages (from-to)1667-1677
    Number of pages11
    JournalMedChemComm
    Volume10
    Issue number10
    DOIs
    Publication statusPublished - 1 Oct 2019

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