A neural network pipeline ranks plausible multistep metabolic pathways after training binary classifiers on real versus artificially generated reactions from public databases and enzymatic templates.
Reactionpredictor: prediction of complex chemical reactions at the mechanistic level using machine learning.Journal of chemical information and modeling, 52(10):2526–2540
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Computational framework for multistep metabolic pathway design
A neural network pipeline ranks plausible multistep metabolic pathways after training binary classifiers on real versus artificially generated reactions from public databases and enzymatic templates.