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Fig. 1 | Chemistry Central Journal

Fig. 1

From: RD-Metabolizer: an integrated and reaction types extensive approach to predict metabolic sites and metabolites of drug-like molecules

Fig. 1

Schematic representation of RD-Metabolizer workflow for SOMs and metabolites prediction. (A) Convert query compound to topological atom fingerprints; (B) search the two fingerprint databases by 2D fingerprint similarity calculation model, thus respectively get the number of similar fingerprints from two databases and the corresponding reaction SMARTS patterns from the reaction center topological atom fingerprint database; (C) check if RDKit can act on the reaction SMARTS patterns, then count the number of dissimilar fingerprint and generate corresponding metabolite structures of each site; (D) adjust the number of similar fingerprints and calculate occurrence ratio of each site

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