Drug derivative coverage
For each drug, the metabolites (derivatives) VMH models in the whole-body reconstruction, compared with the derivatives reported in the Dorrestein ADRC cohort. A VMH derivative is supported when Dorrestein reported a matching mass shift, additional in WBM when it was not, and a Dorrestein modification with no VMH match is missing from WBM (high-confidence modifications only).
Research & education comparison — not clinical or diagnostic. Snapshot 2026-07-14. VMH masses from mol files (reconws_drug_reaction → wbm_smatrix (drug-reaction metabolites), masses from ctf/mets/molFiles).
VMH-modelled vs Dorrestein-reported derivatives
VMH models 743 derivatives across 71 drugs; the 111 high-confidence derivatives Dorrestein reported overlap in 90 (12% of VMH), leaving 653 modelled but not reported and only 21 reported-but-missing.
Does Dorrestein support the WBM's biofluid assignment?
Plasma → blood [bc], fecal → feces [fe]. Where the WBM routes a drug to a biofluid, Dorrestein largely confirms it; where Dorrestein reports a compound the WBM doesn't route there, it's a candidate routing gap.
- norverapamil— Dorrestein: plasma + feces; WBM: in no biofluid (nverp) → add [bc] + [fe]
- prednisolone— Dorrestein: plasma; WBM: in no biofluid (prdnsl) → add [bc]
- quetiapine sulfoxide— Dorrestein: feces; WBM: [bc]/portal/[u], not [fe] (quetsulfo) → add [fe]
At the derivative level, 54 metabolites Dorrestein reported in feces are not routed to [fe] in the WBM (and 12 plasma → [bc]) — mostly hydroxyl/oxidation metabolites modelled but not transported to a biofluid. Candidates for review, not confirmed structures.
Click a drug to list its derivatives below.
Select a drug to list its VMH derivatives, which are supported by Dorrestein, and which are missing.
A VMH derivative is "supported" if Dorrestein detected a mass shift matching it; "additional in WBM" if not. "Missing from WBM" = a high-confidence Dorrestein modification (hydroxyl, di-hydroxyl, glucuronide, sulfate, acetyl, oxo, demethyl) with no matching VMH derivative.