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.
The generation of a unique machine description for chemical structures- a technique developed at chemical abstracts service.Journal of Chemical Documentation, 5(2):107–113
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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.