AI-Powered Drug Discovery CRO

Predictive Toxicology.
Forensically Verified.

Reduce late-stage attrition with AI-powered safety assessment. ICH-aligned, NAMs-ready, delivered in weeks not months. 37+ production modules. Peer-reviewed at AAAI, NeurIPS, Stanford.

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Tox

Dock

MD

VAP

Ab

FX

23+

Peer-Reviewed Papers

37+

Production Modules

3

AAAI Oral Presentations

2

Active Clients

500K+

Lines of Code

AAAI-26 NeurIPS Stanford ELLIS IEEE IROS CIKM ISMB

FLAGSHIP SERVICE

Computational Toxicology
& Safety Assessment

Full nonclinical pharmacology & toxicology dossier powered by AI. Three integrated engines assess toxicity, allergenicity, and mutation impact — delivering regulatory-ready reports in weeks.

Multi-endpoint toxicity screening across all major safety endpointsADMET-AI, Tox21 NR/SR panel, hERG, AMES, DILIADMET-AI, ProTox-3.0, Tox21 NR/SR panel, hERG, AMES, DILI

T-cell and B-cell epitope prediction, skin sensitization assessmentMHCFlurry T-cell, BepiPred-2.0, DPRA allergenicity

Physics-based stability & variant effect predictionESM-2 variant effect predictionFoldX stability & ESM-2 variant effect prediction

ICH M7, S1B, S2, S7A, S9 framework alignment

Three-layer forensic verification (cross-platform r>0.99)

View Details Sample Reports

toxicology_report_v4.2.pdf

VERIFIED

Endpoint	Prediction	Score	Verdict
hERG Inhibition	Non-blocker	0.92	SAFE
AMES Mutagenicity	Non-mutagen	0.97	SAFE
DILI Risk	Low risk	0.89	SAFE
CYP3A4 Inhibition	Moderate	0.54	MONITOR
Skin Sensitization	Non-sensitizer	0.91	SAFE
BBB Penetration	Moderate	0.62	MONITOR

HOW IT WORKS

From Target to Report in Four Steps

Submit your target or compound. Our AI pipeline screens, docks, simulates, and verifies — delivering a regulatory-ready report with forensic-grade integrity.

1

Submit Target

Upload compound SMILES, protein PDB, or target name. We handle the rest.

2

AI Screening

37+ modules run toxicity, docking, stability, and ADMET analysis in parallel.

3

Verification

Three-layer forensic validation. Cross-platform concordance. No hallucinations.

4

Deliver Report

ICH-aligned dossier with executive summary, scoring tables, and citations.

PLATFORM

37+ Production Modules

Complete computational drug discovery stack. Each module is production-tested, forensically verified, and ready for regulatory submission.

Toxicology & Safety

Multi-endpoint safety screening. ICH-aligned reports.ADMET-AI, hERG, AMES, DILI. ICH-aligned reports.ADMET-AI, ProTox-3.0, hERG, AMES, DILI. ICH-aligned reports.

SafetyICHADMETProTox-3.0

Molecular Docking

Multi-engine consensus docking platform.4 engines. AutoDock Vina, DiffDock. Consensus scoring.6 engines. AutoDock Vina, HADDOCK3, DiffDock. Consensus scoring.

Multi-EngineConsensus4 Engines6 Engines

Structure Prediction

Multi-backend protein structure prediction. GPU 5-6x speedup.Boltz-2 with Chai-1, ESM-3 backends. GPU 5-6x speedup.

StructureGPUBoltz-2

10-stage molecular dynamics pipeline. MM-PBSA. Real-time 3D visualization.GROMACS 10-stage pipeline. MM-PBSA. Real-time 3Dmol.js visualization.

DynamicsGROMACS3Dmol.js

Antibody Docking

Antibody-antigen docking. CDR restraints. 31/31 tests passing. scFv, Fab, Full IgG.IgFold. CDR restraints. 31/31 tests passing. scFv, Fab, Full IgG.IgFold + HADDOCK3. CDR restraints. 31/31 tests passing. scFv, Fab, Full IgG.

AntibodyIgFoldCAPRI

AI-driven molecular generation. 100K interactions to 3,529 candidates.Algorithmic Alchemist. STRING v12.0: 100K interactions to 3,529 candidates.

GenerationColabDesignJAX

Stability Analysis

Physics-based stability prediction. ddG calculations. 20,924-line production engine.Stability prediction. ddG calculations. 20,924-line production engine.FoldX integration. ddG calculations. 20,924-line production engine.

StabilityddGFoldX

Alzheimer's Toolbox

10 curated targets. NAMPT, BACE1, GSK-3B, TREM2. Preset workflows.

View the complete platform: reporting, dashboards, batch processing, API.

Full PlatformAPI

10-50x

Faster than traditional screening

r>0.99

Cross-platform concordance

2-4 wk

Typical delivery time

~$100M

Potential savings per drug

PRICING

Transparent, Project-Based Pricing

No surprise fees. No platform licenses. Pay for the analysis you need, when you need it.

Tox Screen

Starting from

€10K

2-4 weeks delivery

Single target toxicology report

Multi-endpoint toxicity panelsADMET, hERG, AMES, DILI panels

Executive summary + ICH alignment

Forensic verification report

Get Started

Discovery Package

Starting from

€25K

4-6 weeks delivery

Multi-target screening + docking

Multi-engine consensus molecular docking4-engine consensus molecular docking6-engine consensus molecular docking

Protein structure predictionStructure prediction (Boltz-2)

Full toxicology + safety assessment

Dedicated project scientist

Request Quote

Full Pipeline

Custom pricing

Custom

8-12 weeks delivery

Complete target-to-candidate program

De novo drug design + optimization

MD simulation + stability analysis

All 37+ modules available

Ongoing partnership & API access

Contact Us

Ready to Accelerate Your Pipeline?

Get a free sample toxicology assessment for your compound. See the quality of our reports before you commit.

Request Free Assessment View Sample Reports