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Table 1 Examples of identifying SOMs of simple and complex biotransformation reactions through reaction SMARTS pattern

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

  1. Bold red in the square brackets: atoms that have structural variations are represented in the reaction SMARTS pattern. Red circle in molecule: based on the reaction SMARTS patterns, the corresponding reaction centers are labeled
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BMC Chemistry

ISSN: 2661-801X

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