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Fig. 8 | Chemistry Central Journal

Fig. 8

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

Fig. 8

Comparison of prediction performance of RD-Metabolizer utilizing detailed reaction SMARTS pattern to generate structures of metabolites and MetaPrint2D-React using generic reaction SMARTS pattern to generate structures of metabolites. a The compound, Quinapril, has two metabolites determined by experiment: a hydrolysis product and a cyclization product. b The metabolites are generated by RD-Metabolizer and MetaPrint2D-React, respectively. The correctly predicted metabolites are marked with a red border. The prediction results of RD-Metabolizer based on the detailed reaction SMARTS pattern to generate structures of metabolites outperforms the prediction results of MetaPrint2D-React based on the generic reaction SMARTS pattern to generate structures of metabolites

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BMC Chemistry

ISSN: 2661-801X

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