Fig. 2: Reaction templates automatically extracted from the BKMS biochemical reaction database.
From: Merging enzymatic and synthetic chemistry with computational synthesis planning
a–d Examples of reactions and reaction templates extracted from the BKMS database. Cofactor reactant-product pairs (e.g., SAM and SAH) were automatically identified and removed. Chemical names were converted to SMILES strings, shown here by molecular structures. Reaction templates were automatically extracted from the atom-mapped SMILES string as SMARTS strings, shown here as retrosynthetic reaction fragments. Reaction rules are linked to the reaction database, so metadata such as associated enzymes and EC number for the reaction can be easily retrieved. e The number of examples for a reaction template in the reaction database as a function of the rank of the template’s popularity. f Fraction of the reactions in the BKMS database that can be described by reaction templates that have greater than a threshold number of examples.
