The M3TRIQ Console
AI assistant, 3D structure viewer, and live docking results — all in one workspace.
Everything in one workspace
A full computational design & discovery toolkit, driven by AI agents.
Agentic AI assistant
Describe your goal in plain language. AI agents plan the workflow, pick the right tools, and run the steps for you — then save the results to your project.
Molecular docking
Dock ligands with AutoDock Vina or GPU-accelerated GNINA CNN scoring — single compounds or large batches against your target.
Structure prediction
Predict protein structures from sequence with ESMFold for speed or AlphaFold2 for high accuracy.
Generative design
Generate novel molecules shaped to a target pocket, and design antibodies, nanobodies, and binders with AI.
ADMET & properties
Predict 40+ ADMET properties and compute molecular descriptors, fingerprints, and similarity to triage candidates early.
Molecular dynamics
Run GPU-accelerated MD and enhanced-sampling metadynamics to study binding stability and free-energy landscapes.
Databases built in
Search millions of compounds and structures — ChEMBL, the PDB & predicted structures, UniProt, food compounds, and purchasable chemical space.
CLI & Python sandbox
Automate from your terminal with the m3t CLI, or run custom Python in a secure sandbox with your project data on hand.
How it works
Ask
Tell the assistant what you want — "screen these compounds against my target" or "design a binder for this antigen."
Agents plan & run
AI agents break the goal into steps, call the right tools, and execute on managed GPU and CPU compute.
Get results
Poses, structures, datasets, and reports land in your project — ready to inspect, export, or build on.