Predicting enzymatic reactions with a molecular transformer

The use of enzymes for organic synthesis allows for simplified, more economical and selective synthetic routes not accessible to conventional reagents. However, predicting whether a particular molecule might undergo a specific enzyme transformation is very difficult. Here we used multi-task transfer...

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Bibliographic Details

Published in:	Chemical science (Cambridge) Vol. 12; no. 25; pp. 8648 - 8659
Main Authors:	Kreutter, David, Schwaller, Philippe, Reymond, Jean-Louis
Format:	Journal Article
Language:	English
Published:	England Royal Society of Chemistry 01-07-2021 The Royal Society of Chemistry
Subjects:	Chemistry Enzymes Machine learning Mutation Reaction products Reagents Route selection Stereochemistry Transformers
Online Access:	Get full text
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