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.

3 endpoints at #1 SOTA

ADMET endpoints

~350

mol/sec

178K+

LOO validations

Zero

fitted parameters

Request Pilot Access Try the Demo

Capabilities

Developability screening from hit to lead, at computational speed.

💊

ADMET profiling

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

🧬

Binding affinity prediction

CASF-2016 validated binding predictions (r = 0.772) across 10,000+ targets at 5,000+ predictions/sec. Pathogen efficacy, human off-target liability, and microbiome risk in a unified panel.

📊

Confidence indicators

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

🎯

Inverse search

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

🛡️

Safety & toxicity screening

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

📦

Decision packets

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

Proven outcomes

Real-world results from commercial and academic validations.

High-Throughput Screening

3.6M× Faster

Problem: Traditional DFT/QM screening of library-scale compounds remains computationally prohibitive.

Result: FluxMateria profiled an entire 100k+ compound library in <2 hours with 98% accuracy to experimental benchmarks.

Target Engagement

r = 0.772

Problem: Binding affinity predictions often fail on novel targets without binding data.

Result: Achieved Pearson r=0.772 on CASF-2016 benchmark across diverse targets using pure physics-based scoring.

Safety Screening

Early Flagging

Problem: Late-stage toxicity failures (hERG, DILI) are costly and dangerous.

Result: Multi-endpoint toxicity panel identifies liabilities mechanistically before synthesis, with clear confidence signals.

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. ~350 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 — from target identification through synthesis.

SCREENING & PROFILING

💊

ADMET

Production

8 validated endpoints: metabolism, BBB, PPB, solubility, DILI, hERG, permeability, CYP panel. 3 endpoints are #1 SOTA. Zero fitted parameters. ~350 mol/sec.

Learn more

🧬

BioTarget

Beta

Binding affinity prediction across 10,000+ targets. CASF-2016 validated (r = 0.772). Multi-panel screening with therapeutic-index scoring and integrated ADMET fusion.

Learn more

🎯

Inverse Search

Beta

Define target ADMET properties and find candidates that match. Get ranked results with tradeoff analysis and rejection reasons for near-misses.

Learn more

🧪

Docking

Production

Physics-based molecular docking integrated with the ADMET and BioTarget panels. Pose prediction without trained scoring functions.

Learn more

CHARACTERIZATION

📈

Spectroscopy Studio

Production

Predict spectra before synthesis. UV-Vis (6.2% error), IR (<1%), Raman, NMR (0.3–0.5 ppm MAE), X-ray, EPR, emission, and circular dichroism.

Learn more

💧

Solvation & pKa

Production

Solvation free energies in 30+ solvents. pKa prediction for ionizable groups. 0.71 logS MAE validated on 1,128 ESOL compounds. Formulation-relevant from day one.

Learn more

🔍

3D Viewer & Properties

Production

Interactive 3D molecular visualization with computed partial charges, orbitals, electron density, bond lengths, and bond angles — all from physics.

View demo

REACTIONS & SYNTHESIS

🧪

Synthesis Planning

Production

Retrosynthetic route planning with physics-derived barriers. 29 reaction types at 3.1% MAE. 82 reagents, 15 disconnection patterns. <50ms per plan.

Learn more

⚗️

Mechanism Discovery

Production

100% accuracy on the 336-case benchmark (SN1/SN2/E1/E2/E1cb). 7.4 kJ/mol barrier MAE. ~1,000,000× faster than DFT.

Learn more

📊

MechanismOS (Steer)

Production

Operating-window steering for reaction chemistry. Control surfaces, constraint optimization, and audit-ready exports. 154/154 GOLD benchmark checks passed.

Learn more

DYNAMICS & ADVANCED METHODS

🌀

Molecular Dynamics

Production

Physics-driven MD simulations with free energy calculations and thermodynamic property derivation. No force-field training required.

View demo

⚡

Electron Transfer

Production

Marcus theory + tunneling corrections from first principles. Reorganization energies, electronic coupling, and rate constants. 26/26 tests passing.

Learn more

✨

Photochemistry & Excited States

Production

Excited-state properties, photochemical reactivity, and emission spectra — relevant for photolabile drugs, PDT agents, and photoswitch design.

View demo

Validated accuracy

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

93.3%

BBB accuracy

0.06

Solubility MAE #1 SOTA

2.24%

PPB LOO MAE #1 SOTA

178K

Compounds validated (LOO)

3 endpoints are #1 SOTA on the TDC leaderboard. Zero fitted parameters — Deterministic Physics Kernel + structural similarity only.

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 →