Work

Bayesian optimization for enzyme-catalyzed, site-selective acetylation of carbohydrate OH groups

Year: 2026

Type: article

Abstract: In this study, we employ Bayesian optimization to identify conditions for enzyme-catalyzed, site-selective esterifications of pyranoside derivatives. Our findings indicate that Bayesian algorithms facilitate these challenging optimizations, which involve simultaneous variation of enzyme identity, solvent, acyl donor loading, time and temperature, across a range of substrates with various configurations, protective groups and anomeric substituents. Using the experimental optimization data obtained for eighteen pyranoside substrates, we evaluate models for yield prediction and explore approaches for 'warm-starting' optimizations of previously unseen substrates. Products of the method are applied in photocatalytic hydrogen atom transfer reactions to generate ketodeoxy sugars.

Source: Chemical Science

DOI: 10.1039/d6sc06368c

Authors: Katrina H. Ruzicka, Matthew T. Zambri, Jolene P. Reid, Mark S. Taylor

Institutions: University of Toronto, University of British Columbia

Language: English

Topic: Enzyme Catalysis and Immobilization

Subfield: Molecular Biology

Field: Biochemistry, Genetics and Molecular Biology

Domain: Life Sciences

Open Access status: diamond

Funders: Canada Foundation for Innovation, Natural Sciences and Engineering Research Council of Canada, Ontario Ministry of Research and Innovation

OpenAlex ID: W7225272419

FWCI:

Cites: 56

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Related to: 10