Similarity based enzymatic retrosynthesis
Karthik Sankaranarayanan, Esther Heid, Connor W. Coley, Deeptak Verma, William H. Green, Klavs F. Jensen
Abstract
1,4-butanediol, branched-chain higher alcohols/biofuels), in a retrospective fashion. Through the development and demonstration of the single-step enzymatic retrosynthesis strategy using natural transformations, our approach provides a first step towards solving the challenging problem of incorporating both enzyme- and organic-chemistry based transformations into a computer aided synthesis planning workflow.
Topics & Concepts
Retrosynthetic analysisSimilarity (geometry)CheminformaticsComputer scienceChemistryChemical similarityTemplateBiochemical engineeringArtificial intelligenceCombinatorial chemistryStructural similarityStereochemistryEngineeringProgramming languageComputational chemistryImage (mathematics)Total synthesisMicrobial Metabolic Engineering and BioproductionEnzyme Catalysis and ImmobilizationPlant biochemistry and biosynthesis