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RetroBioCat: Computer-Aided Synthesis Planning for Biocatalytic Reactions and Cascades

preprint
submitted on 26.06.2020 and posted on 30.06.2020 by William Finnigan, Lorna J. Hepworth, Nicholas J. Turner, Sabine Flitsch
As the enzyme toolbox for biocatalysis has expanded, so has the potential for the construction of powerful enzymatic cascades for efficient and selective synthesis of target molecules. Additionally, recent advances in computer-aided synthesis planning (CASP) are revolutionizing synthesis design in both synthetic biology and organic chemistry. However, the potential for biocatalysis is not well captured by tools currently available in either field. Here we present RetroBioCat, an intuitive and accessible tool for computer-aided design of biocatalytic cascades, freely available at retrobiocat.com. Our approach uses a set of expertly encoded reaction rules encompassing the enzyme toolbox for biocatalysis, and a system for identifying literature precedent for enzymes with the correct substrate specificity where this is available. Applying these rules for automated biocatalytic retrosynthesis, we show our tool to be capable of identifying promising biocatalytic pathways to target molecules, validated using a test-set of recent cascades described in the literature.

Funding

Programmable Enzymatic Synthesis of Bioactive Compounds

European Research Council

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Biocatalytic Amine Synthesis via Hydrogen Borrowing

European Research Council

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History

Email Address of Submitting Author

william.finnigan@manchester.ac.uk

Institution

University of Manchester

Country

United Kingdom

ORCID For Submitting Author

0000-0002-1061-7800

Declaration of Conflict of Interest

No conflict of interest

Version Notes

Initial submission

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