Predict likely human phase I (functionalization) and phase II (conjugation) metabolites by applying SyGMa's curated biotransformation rules for one or two generations. Candidates are ranked by empirical pathway score, and each carries its parent, rule path, generation, and phase so downstream alerts, ADMET, clustering, and docking can evaluate metabolite-specific liabilities. Predictions are hypotheses, not observed metabolites.
0 parents ready
Estimated minimum cost: $—
Examples
Parent molecules
Paste SMILES or InChI one per line, or mol blocks / SDF records. At most 1,000 parents. Transformation rules match the structure exactly as written, so standardize salts, charges, and tautomers first.
or drop a file here
Metabolism scenario
Phase I rules run first, then phase II conjugations. Parents × the per-parent cap must not exceed 100,000.