Capability 04

ADMET prediction

Which predicted developability properties or liabilities should inform the next candidate decision?

What FROGENT does

Delegates absorption, distribution, metabolism, excretion, and toxicity prediction to Gauge and returns a structured computational property summary.

Input

One or more molecular structures represented as SMILES, the requested property endpoints, and decision thresholds.

Output

Predicted property values, endpoint classifications, comparison context, and flagged computational risks.

Manuscript workflow figure

Read the task from question to recorded output.

The example moves from a molecular structure and requested endpoints to a Gauge prediction step, then back to Orchestrate for a consolidated interpretation.

FROGENT ADMET prediction workflow showing Orchestrate delegating molecular property prediction to Gauge and integrating a structured report

Property Prediction Workflow. Orchestrate plans the analysis and delegates ADMET property prediction to Gauge, then integrates the returned structured report.

Download source figure (PDF)

What the evidence supports

Interpret the workflow at the level the manuscript shows.

The manuscript benchmark uses ADMETLab 3.0 data for QED, Caco-2 permeability, BBBP, CYP2D6-sub, and SR-p53. The reported values are model outputs within a benchmark protocol.

Continue

Move to the connected role, evidence, product, or case.