Chemistry & ADMET · Swanson et al., Stanford · Chemprop, MIT
The toxicity half of the ADMET panel: Ames, hERG, DILI, ClinTox, LD50 and all twelve Tox21 assays.
1–30s
Runs on On-demand GPU
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About this model
Directed message-passing networks are the dependable default for molecular property prediction, and this is the toxicity read of the same ADMET-AI ensemble: mutagenicity, cardiotoxicity, liver injury, clinical-trial failure, acute toxicity, the twelve Tox21 nuclear-receptor and stress-response assays, and PAINS, Brenk and NIH structural alerts. Use it to triage a series for liabilities; use ADMET-AI when you want the absorption and metabolism picture with it.
Standardized I/O contract
Every model in the Hub speaks the same contract, which is what lets the Router and the agent call any of them without special-casing.
Inputs
Ligand SMILES
Outputs
Toxicity endpoints with percentile against approved drugs.
