Biocatalysed synthesis planning using data-driven learning.
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ABSTRACT:
SUBMITTER: Probst D
PROVIDER: S-EPMC8857209 | biostudies-literature | 2022 Feb
REPOSITORIES: biostudies-literature
Publications
Biocatalysed synthesis planning using data-driven learning.
Probst Daniel D Manica Matteo M Nana Teukam Yves Gaetan YG Castrogiovanni Alessandro A Paratore Federico F Laino Teodoro T
Nature communications 20220218 1
Enzyme catalysts are an integral part of green chemistry strategies towards a more sustainable and resource-efficient chemical synthesis. However, the use of biocatalysed reactions in retrosynthetic planning clashes with the difficulties in predicting the enzymatic activity on unreported substrates and enzyme-specific stereo- and regioselectivity. As of now, only rule-based systems support retrosynthetic planning using biocatalysis, while initial data-driven approaches are limited to forward pre ...[more]
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