Best-in-class drug discovery execution
Axon works natively with the drug discovery methods you already use—cheminformatics, physics-based modeling, and ML.
CAPABILITIES
How Axon helps
01
Large-scale virtual screening
End-to-end structure preparation, rigid and flexible docking, GPU-accelerated workflows, and post-dock rescoring at production scale.
Try virtual screening with Axon02
Physics-based rigor
Free-energy perturbation (FEP), explicit-solvent molecular dynamics, QM and QM/MM analyses — guided through natural language objectives.
Try FEP and MD with Axon03
ML-native chemistry
Custom property and ADMET models trained directly on your chemical space, tightly integrated with structure- and physics-based methods.
Try custom ADMET models with AxonINTEGRATIONS
Integrates with your toolbox
EVIDENCE
Axon vs. frontier models
Docking & Pose Prediction
| Capability (Tool) | Axon | Claude Code |
|---|---|---|
| Dock single ligand (AutoDock-GPU) | ✓ | ✗ |
| Dock with autobox (GNINA) | ✓ | ✗ |
| Score pose (AutoDock Vina) | ✓ | ✓ |
| Score complex (HADDOCK) | ✓ | ✓ |
Quantum Chemistry & Electronic Structure
| Capability (Tool) | Axon | Claude Code |
|---|---|---|
| Single-point energy (CP2K) | ✓ | ✓ |
| DFT energy (NWChem) | ✓ | ✗ |
Molecular Dynamics & Force-Field Simulation
| Capability (Tool) | Axon | Claude Code |
|---|---|---|
| Water-box MD (GROMACS) | ✓ | ✓ |
| LJ fluid simulation (LAMMPS) | ✗ | ✓ |
| Energy evaluation (torch-sim) | ✓ | ✓ |
System Building, Packing & Topology
| Capability (Tool) | Axon | Claude Code |
|---|---|---|
| Pack methane box (Packmol) | ✓ | ✓ |
| Generate Packmol input (fftool) | ✓ | ✓ |
| Build LJ system (moltemplate) | ✓ | ✓ |
| Wrap lipids on mesh (LipidWrapper) | ✓ | ✗ |
Structure Preparation & Utilities
| Capability (Tool) | Axon | Claude Code |
|---|---|---|
| Add hydrogens (PDBFixer) | ✓ | ✓ |
| Select chain (pdb-tools) | ✓ | ✓ |
| Generate sphere primitive (BUMPy) | ✓ | ✓ |
| Calculate descriptors (Rowan) | ✓ | ✓ |
Binding Sites, Interactions & Biophysics
| Capability (Tool) | Axon | Claude Code |
|---|---|---|
| Detect pockets (fpocket) | ✓ | ✓ |
| Analyze interactions (PLIP) | ✓ | ✓ |
| Calculate pKa (PROPKA) | ✓ | ✓ |
| GIST solvent analysis (SSTMap) | ✓ | ✗ |
Cheminformatics, QSAR & Generative Design
| Capability (Tool) | Axon | Claude Code |
|---|---|---|
| Train property model (Chemprop) | ✓ | ✓ |
| Predict property (MMPDB) | ✓ | ✓ |
| Substructure search (VSFlow) | ✓ | ✗ |
| Score molecules (REINVENT) | ✓ | ✗ |
| Generate ML model (PharmacoNet) | ✓ | ✗ |
Structure Prediction
| Capability (Tool) | Axon | Claude Code |
|---|---|---|
| Predict 3D structure (Boltz) | ✓ | ✗ |
Docking & Pose Prediction
Dock single ligand (AutoDock-GPU)
Axon✓
Claude✗
Dock with autobox (GNINA)
Axon✓
Claude✗
Score pose (AutoDock Vina)
Axon✓
Claude✓
Score complex (HADDOCK)
Axon✓
Claude✓
Quantum Chemistry & Electronic Structure
Single-point energy (CP2K)
Axon✓
Claude✓
DFT energy (NWChem)
Axon✓
Claude✗
Molecular Dynamics & Force-Field Simulation
Water-box MD (GROMACS)
Axon✓
Claude✓
LJ fluid simulation (LAMMPS)
Axon✗
Claude✓
Energy evaluation (torch-sim)
Axon✓
Claude✓
System Building, Packing & Topology
Pack methane box (Packmol)
Axon✓
Claude✓
Generate Packmol input (fftool)
Axon✓
Claude✓
Build LJ system (moltemplate)
Axon✓
Claude✓
Wrap lipids on mesh (LipidWrapper)
Axon✓
Claude✗
Structure Preparation & Utilities
Add hydrogens (PDBFixer)
Axon✓
Claude✓
Select chain (pdb-tools)
Axon✓
Claude✓
Generate sphere primitive (BUMPy)
Axon✓
Claude✓
Calculate descriptors (Rowan)
Axon✓
Claude✓
Binding Sites, Interactions & Biophysics
Detect pockets (fpocket)
Axon✓
Claude✓
Analyze interactions (PLIP)
Axon✓
Claude✓
Calculate pKa (PROPKA)
Axon✓
Claude✓
GIST solvent analysis (SSTMap)
Axon✓
Claude✗
Cheminformatics, QSAR & Generative Design
Train property model (Chemprop)
Axon✓
Claude✓
Predict property (MMPDB)
Axon✓
Claude✓
Substructure search (VSFlow)
Axon✓
Claude✗
Score molecules (REINVENT)
Axon✓
Claude✗
Generate ML model (PharmacoNet)
Axon✓
Claude✗
Structure Prediction
Predict 3D structure (Boltz)
Axon✓
Claude✗