Article

Prediction of Drug Metabolites Using Neural Machine Translation

2020-05-20

Abstract excerpt

We present an end-to-end learning-based method for predicting possible human metabolites of small molecules including drugs. The metabolite prediction task is approached as a sequence translation problem with chemical compounds represented using the SMILES notation. We perform transfer leaning on a Seq2Seq Transformer model originally trained on chemical reaction data to predict the outcome of human metabolic reac...

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Identifiers and source

Literature Corpus work: 17fe1c93-feee-572d-a8b3-2d3100998708
DOI: 10.26434/chemrxiv.12331025.v1

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