SOLUTIONS

Accelerate discovery in life sciences.

ADMET profiling, binding affinity prediction, and inverse molecular search — from first-principles physics at 3,600,000× the speed of DFT. Screen entire libraries. Predict binding across 10,000+ targets. Results are mechanistically traceable with confidence signals.

5,956

derived properties

812–1,035

mol/sec

3.6M×

faster than DFT

100%

traceable provenance

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Capabilities

Developability screening from hit to lead, at computational speed.

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ADMET profiling

Assess developability across absorption, metabolism, and toxicity in a single batch — at screening speed.

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Binding affinity prediction

CASF-2016 validated binding predictions (r = 0.537) across 10,000+ targets at 5,000+ predictions/sec. Pathogen efficacy, human off-target liability, and microbiome risk in a unified panel.

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Confidence indicators

Per-endpoint confidence tells you what to trust and what to validate experimentally. No ambiguity.

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Inverse search

Define target ADMET properties. FluxMateria returns candidates that meet your spec — with rationale for those that don't.

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Safety & toxicity screening

hERG liability, DILI risk, CYP inhibition, and hepatotoxicity — flagged early with per-endpoint confidence scoring.

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Decision packets

Full-provenance exports with mechanistic audit trails for downstream review and audit preparation.

Not a black box. A physics engine.

FluxMateria computes molecular properties from first-principles physics. Every prediction is a deterministic, mechanistic calculation that you can trace, audit, and reproduce.

Trained parameters

No neural networks in the core engine. Predictions derive from molecular geometry and fundamental physics. Some endpoints use similarity ensembles for calibration while retaining interpretability.

Traceable

Mechanistically traceable

Every prediction has full provenance. Trace any ADMET score back through the physics to understand why a molecule received that result. Same inputs and versioned settings yield reproducible outputs.

3.6M×

Faster than DFT

DFT-competitive accuracy at screening throughput. Profile entire compound libraries — not individual molecules. 812–1,035 molecules per second.

ML / QSAR Fast, but degrades on novel scaffolds. Black box. Requires retraining per domain.

DFT / QM Accurate and traceable, but too slow for library screening. Days per molecule.

FluxMateria Accurate, traceable, and fast. No model retraining required. Queue-free for typical workloads.

Platform capabilities

Modular tools for the drug development pipeline.

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ADMET

Production

7 validated endpoints: metabolism, BBB, PPB, solubility, DILI, hERG, Caco-2. Batch processing at up to ~300 mol/sec.

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BioTarget

Beta

Binding affinity prediction across 10,000+ targets. CASF-2016 validated (r = 0.537). Multi-panel screening with therapeutic-index scoring and integrated ADMET fusion.

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Inverse Search

Beta

Set constraints on ADMET properties and find candidates that meet your spec.

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Validated accuracy

Transparent benchmarks on public datasets. Full methodology available on request.

70.3%

Metabolism accuracy

81.8%

BBB classification

12.88%

PPB mean absolute error

100K+

Compounds validated

Full ADMET benchmarks →

Workflow: Library screening

Screen 10,000 compounds for developability in a single session.

Upload

CSV of SMILES from your compound library

Profile

Run full ADMET panel across the library

Filter

Apply developability thresholds: solubility, permeability, hERG

Triage

Review confidence flags on borderline candidates

Engage

Run BioTarget panel on shortlisted compounds

Decide

Export decision packet with full mechanistic provenance

See it on your data

Bring your compound library. We'll show you what FluxMateria finds.

Interactive demo

No account needed. Enter a molecule and see the full ADMET panel with confidence indicators and mechanistic provenance.

Try it now →

Pilot access

Run FluxMateria on your own library. We help design the evaluation and interpret results.

Request Access →