Structural toxicity triage
for early leads

Identify structural liabilities. Surface plausible mechanisms. Propose concrete med-chem edits.

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Most tox tools stop at the alert.

CADRIS bridges the gap between simple toxicity alerts and actionable lead optimization by surfacing likely mechanisms and proposing concrete med-chem edits.

Deterministic Logic

No black-box scores. Every flag is anchored in structural reasoning, from reactive metabolite risks to hERG association.

Stateless IP Protection

Zero-retention environment. We do not store SMILES, structures, or session data in any database.

Immediate Deployment

Hosted web access for rapid triage. Watchlist mode allows teams to monitor specific liabilities across broad series.

Why this is more than an alert

Standard tools	CADRIS
Alert / score	Alert + likely mechanism
Often black-box	Deterministic and inspectable
Flags risk broadly	Frames liability and next edit direction

Sample Report

Deterministic triage output for a known hepatotoxic lead.

Compound Name

Paracetamol

Inferred SMILES

CC(=O)NC1=CC=C(O)C=C1

Status

Flagged (metabolite)

Hepatotoxicity

DILI

GSH

Genotoxicity

AMES

Nitrenium

Cardiotoxicity

hERG

Reactivity

MIC

HAL

Root Causes Identified

Catechol / hydroquinone liabilityAryl amine bioactivation (quinone-imine)

APEX Proposals BETA

1. [GSH] Methylate phenol (Risk Medium)

Tactics: Methylate phenol, Carbonate mask (prodrug)

APAP-like cores form NAPQI, which rapidly conjugates with GSH. Masking or reducing phenol lowers NAPQI flux and GSH drain.

2. [QI] Mitigate quinone-imine liability (Risk Medium)

Tactics: Phenol O-Methyl

Reducing phenol or detuning the anilide reduces QI flux and drives intrinsic safety.

Make the triage process actionable.