Every DMPK endpoint, one catalog

Predicts inhibition risk across major CYP450 isoforms.

Input

SMILES / molecular structure

Output

Per-isoform inhibition probability + confidence interval

Classifies whether a compound is a substrate of major CYP enzymes.

Input

SMILES / molecular structure

Output

Multi-label substrate classification (per isoform)

Predicts metabolic stability in liver microsome assays.

Input

SMILES + species

Output

% remaining at 30 min / predicted half-life class

Predicts hepatic intrinsic clearance (CLint).

Input

SMILES + assay system

Output

CLint (µL/min/mg protein) with uncertainty band

Predicts fraction unbound in plasma across species.

Input

SMILES + species

Output

Fraction unbound (fu) with calibrated interval

Predicts passive membrane permeability (Caco-2 / PAMPA-like).

Input

SMILES / molecular structure

Output

Papp class + continuous estimate (10⁻⁶ cm/s)

Predicts terminal elimination half-life.

Input

SMILES + species + route

Output

t½ (hours) with uncertainty band

Predicts steady-state volume of distribution.

Input

SMILES + species

Output

Vss (L/kg) with confidence interval

Predicts fraction of oral dose reaching systemic circulation.

Input

SMILES + species + formulation notes

Output

%F estimate with calibrated interval

Joint prediction of core PK parameters from structure.

Input

SMILES + species + dose route

Output

CL, Vss, t½, Cmax, AUC — joint posterior estimates

Links exposure predictions to pharmacodynamic response.

Input

PK profile + target/assay context

Output

Simulated exposure–response curves