Computer-assisted multistep chemoenzymatic retrosynthesis using a chemical synthesis planner† † Electronic supplementary information (ESI) available. See DOI: https://doi.org/10.1039/d3sc01355c

ABSTRACT: Chemoenzymatic synthesis methods use organic and enzyme chemistry to synthesize a desired small molecule. Complementing organic synthesis with enzyme-catalyzed selective transformations under mild conditions enables more sustainable and synthetically efficient chemical manufacturing. Here, we present a multistep retrosynthesis search algorithm to facilitate chemoenzymatic synthesis of pharmaceutical compounds, specialty chemicals, commodity chemicals, and monomers. First, we employ the synthesis planner ASKCOS to plan multistep syntheses starting from commercially available materials. Then, we identify transformations that can be catalyzed by enzymes using a small database of biocatalytic reaction rules previously curated for RetroBioCat, a computer-aided synthesis planning tool for biocat

SUBMITTER: Sankaranarayanan K 

PROVIDER: S-EPMC10266459 | biostudies-literature | 2023 May

REPOSITORIES: biostudies-literature