Drug catalogue analytics
An overall assessment of the VMH drug catalogue and its drug-metabolism reconstruction: how many drugs, how they classify (ATC / therapeutic subgroup), how they are administered and eliminated, and how large a metabolic pathway (reactions & derivatives) each drug carries. Live view of the current catalogue.
Descriptive analytics over a public knowledge base — not clinical, diagnostic, or individual guidance.
Drug targets — metabolic vs not
Where each drug's protein targets sit in the network (DrugCentral). WBM targets are the actionable ones — the drug's mechanism can be represented in a whole-body-model simulation by constraining the target reaction. 'Reconstructed drugs' counts only the Merged drugs (the ones actually built into the models).
| Target class | Meaning | Target genes | Drug–target pairs | Drugs (all) | Reconstructed drugs |
|---|---|---|---|---|---|
| WBM | In WBM (metabolic — simulatable) | 488 | 3,441 | 1,118 | 495 |
| recon only | Recon only (metabolic, not in WBM) | 467 | 3,436 | 372 | 114 |
| non-metabolic | Non-metabolic (receptor / channel / signalling) | 787 | 8,466 | 1,792 | 562 |
Reconstructed drugs — metabolism and targets
Of the 1,073 drugs actually reconstructed into the models (Merged), how many also have a protein target — and how many are fully modelable: a metabolism module (what the body does to the drug) and a target in the WBM (what the drug does to the body), both in the same model.
702 drugs have a WBM target but no metabolism module — the highest-value reconstruction backlog: adding their metabolism would make them fully modelable.
Druggability of the metabolic network
Which WBM metabolic subsystems the catalogue's drugs target most (drug → WBM target gene → the gene's subsystems). A view of where pharmacology concentrates on the model.
Reconstruction depth
How the catalogue splits by modelling depth — reconciles the two tiles above (Merged = Full metabolism + Parent only; With metabolism module = Full metabolism + Module (unmerged)). Click a row to filter the table below.
| Depth | Meaning | Drugs |
|---|---|---|
| Full metabolism | Merged + has a metabolism module (produces derivatives) | 826 |
| Parent only | Merged, but no biotransformation reactions modelled | 247 |
| Module (unmerged) | Has a metabolism module but not flagged Merged | 4 |
| Not reconstructed | Neither — catalogue entry only | 2,498 |
| Total | Merged = Full metabolism + Parent only = 1,073 · With module = Full metabolism + Module (unmerged) = 830 | 3,575 |
Drugs per ATC anatomical class
ATC first level (anatomical main group) — the primary classification of the catalogue
Top therapeutic subgroups
ATC level-2 therapeutic group — what the drugs are used for
Reconstruction status
3,575 catalogue entries
Administration routes
how the catalogued drugs are given (multi-route drugs counted per route)
Derivatives per drug
830 drugs with a metabolism module, by number of distinct derivatives
Elimination routes
biofluid the drug/metabolites are excreted into (per route)
Largest metabolic pathways
drugs with the most distinct modelled derivatives (biotransformation products)
| Drug | Class | Subgroup | Reactions | Derivatives |
|---|---|---|---|---|
| Aceclofenac | Musculo-skeletal system | antiinflammatory (NSAID) | 70 | 55 |
| Diclofenac | Dermatologicals | antiinflammatory (NSAID) | 65 | 49 |
| Dabigatran_etexilate [dbg] | Blood & blood-forming organs | antithrombotic | 44 | 47 |
| Phenacetin | Nervous system | analgesic | 53 | 47 |
| Caffeine [cfn] | Dermatologicals | psychoanaleptic | 49 | 42 |
| Amiodarone [amio] | Cardiovascular system | cardiac therapy | 37 | 41 |
| Cerivastatin [crsv] | Cardiovascular system | lipid modifying agent | 44 | 41 |
| Clobazam [clbz] | Nervous system | psycholeptic | 40 | 39 |
| Cabergoline | Genito-urinary & sex hormones | antiparkinson | 35 | 38 |
| Propacetamol | Nervous system | analgesic | 41 | 38 |
| Paracetamol | Nervous system | analgesic | 39 | 37 |
| Digitoxin [digitoxin] | Cardiovascular system | cardiac therapy | 38 | 36 |
| Lurasidone | Nervous system | psycholeptic | 33 | 35 |
| Chloramphenicol [chlphncl] | Dermatologicals | antibacterial | 32 | 34 |
| Codeine | Respiratory system | cough and cold preparation | 45 | 34 |
Every drug
Sources: reconws_drug_catalog (ATC, routes, status, PBPK) and the drug-metabolism reconstruction reconws_drug_reaction → wbm_smatrix. A derivative is a distinct non-cofactor metabolite produced by one of a drug's reactions; currency metabolites (water, ATP, NAD(P)(H), CoA, …) are excluded. Multi-route drugs are counted once per route.