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.
Prediction of organic reaction outcomes using machine learning.ACS central science, 3(5):434– 443, 2017
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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.