Is it time for artificial intelligence to predict the function of natural products based on 2D-structure
Oct 16, 2019·
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Liu, M.
Karuso, P.
Feng, Y.
Kellenberger, E.
Liu, F.
Wang, C.
Quinn, R. J.
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.
Type
Publication
Is it time for artificial intelligence to predict the function of natural products based on 2D-structure, MedChemComm 2019 10 (10), 1667-1677