Axon works natively with the drug discovery methods you already use - cheminformatics, physics-based modeling, and ML.
CAPABILITIES
End-to-end structure preparation, rigid and flexible docking, GPU-accelerated workflows, and post-dock rescoring at production scale.
Try AxonBinding free energies, conformational ensembles, and DFT-level electronic analyses — easily accessible through natural language objectives
Try AxonCustom property and ADMET models trained directly on your chemical space, tightly integrated with structure- and physics-based methods.
Try AxonINTEGRATIONS
EVIDENCE
AI built to explore chemical spaceOn the right, Axon screens 100 FDA-approved drugs from ChEMBL against KRAS G12D in 10 minutes. Claude Code attempts the same task but fails to complete the task even after 30 minutes. | Axon Axon runs protein prep, ligand generation, binding site identification, and GNINA docking in parallel. | Claude Code Claude Code is slowed significantly by its environment, tool proficiency, and compute configuration. |
|---|---|---|
| Docking & Pose Prediction | ||
| Dock single ligand (AutoDock-GPU) | ||
| Dock with autobox (GNINA) | ||
| Score pose (AutoDock Vina) | ||
| Score complex (HADDOCK) | ||
| Quantum Chemistry & Electronic Structure | ||
| Single-point energy (CP2K) | ||
| DFT energy (NWChem) | ||
| Molecular Dynamics & Force-Field Simulation | ||
| Water-box MD (GROMACS) | ||
| LJ fluid simulation (LAMMPS) | ||
| Energy evaluation (torch-sim) | ||
| System Building, Packing & Topology | ||
| Pack methane box (Packmol) | ||
| Generate Packmol input (fftool) | ||
| Build LJ system (moltemplate) | ||
| Wrap lipids on mesh (LipidWrapper) | ||
| Structure Preparation & Utilities | ||
| Add hydrogens (PDBFixer) | ||
| Select chain (pdb-tools) | ||
| Generate sphere primitive (BUMPy) | ||
| Calculate descriptors (Rowan) | ||
| Binding Sites, Interactions & Biophysics | ||
| Detect pockets (fpocket) | ||
| Analyze interactions (PLIP) | ||
| Calculate pKa (PROPKA) | ||
| GIST solvent analysis (SSTMap) | ||
| Cheminformatics, QSAR & Generative Design | ||
| Train property model (Chemprop) | ||
| Predict property (MMPDB) | ||
| Substructure search (VSFlow) | ||
| Score molecules (REINVENT) | ||
| Generate ML model (PharmacoNet) | ||
| Structure Prediction | ||
| Predict 3D structure (Boltz) |
| Axon | Claude Code | |
|---|---|---|
| Docking & Pose Prediction | ||
| Dock single ligand (AutoDock-GPU) | ||
| Dock with autobox (GNINA) | ||
| Score pose (AutoDock Vina) | ||
| Score complex (HADDOCK) | ||
| Quantum Chemistry & Electronic Structure | ||
| Single-point energy (CP2K) | ||
| DFT energy (NWChem) | ||
| Molecular Dynamics & Force-Field Simulation | ||
| Water-box MD (GROMACS) | ||
| LJ fluid simulation (LAMMPS) | ||
| Energy evaluation (torch-sim) | ||
| System Building, Packing & Topology | ||
| Pack methane box (Packmol) | ||
| Generate Packmol input (fftool) | ||
| Build LJ system (moltemplate) | ||
| Wrap lipids on mesh (LipidWrapper) | ||
| Structure Preparation & Utilities | ||
| Add hydrogens (PDBFixer) | ||
| Select chain (pdb-tools) | ||
| Generate sphere primitive (BUMPy) | ||
| Calculate descriptors (Rowan) | ||
| Binding Sites, Interactions & Biophysics | ||
| Detect pockets (fpocket) | ||
| Analyze interactions (PLIP) | ||
| Calculate pKa (PROPKA) | ||
| GIST solvent analysis (SSTMap) | ||
| Cheminformatics, QSAR & Generative Design | ||
| Train property model (Chemprop) | ||
| Predict property (MMPDB) | ||
| Substructure search (VSFlow) | ||
| Score molecules (REINVENT) | ||
| Generate ML model (PharmacoNet) | ||
| Structure Prediction | ||
| Predict 3D structure (Boltz) |