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

MedChemComm 2019 October 2
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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