Ligand-X

Computational drug discovery on your own hardware.

Ligand-X is a self-hosted drug-discovery platform that runs locally on your own machine. It covers the full structure-based pipeline: protein preparation, molecular docking, MD simulation, ADMET screening, binding free energy, quantum chemistry, and generative design. Your structures, trajectories, and results never leave your environment.

Getting started

1. Install Docker Desktop (Windows or macOS) or Docker Engine with Compose v2 (Linux).
2. Download the launcher for your platform from Releases.
3. Open the launcher and create a local account.
4. Start with Free, or import a signed license for Pro modules.
5. Select modules, choose Download & continue, then Start services.
6. Click Open Ligand-X. The app opens at http://localhost:8080.

Windows and Linux are the qualified targets. macOS builds are available in preview — NVIDIA-accelerated containers are not supported on macOS.

Requirements: 4-core CPU, 16 GB RAM (32 GB+ for GPU modules or large MD systems), 50 GB free disk, Docker with Compose v2. An NVIDIA GPU is required for Boltz-2 and Binding Free Energy, and optional for GPU-accelerated MD.

What's included

Free (no license needed): structure preparation, pocket finding, molecular docking (AutoDock Vina), molecular dynamics (OpenMM), structure and pose alignment, molecule editor and library, multiple sequence alignment.

Pro: ADMET prediction, Boltz-2 binding affinity, binding free energy (ABFE/RBFE via OpenFE), quantum chemistry (DFT, pKa, BDE, IR, conformers, NEA UV-Vis via ORCA), and de novo design (REINVENT4). Preview modules such as BioEmu ensembles ship switched off; turn one on in the Services tab once your licence covers it.

All modules run in isolated Docker containers with independently versioned conda environments.

Editions and licensing

Edition	How to get it
Free	Just download and run
Academic	Email us — we offer academic licenses for non-commercial research
Pro	Commercial license from ligand-x.com

Licenses can be imported at any time without reinstalling. If you are using Ligand-X in an academic lab, email [email protected] and we will sort out a license.

Support

• Report a problem or request a feature
• Ask a question
• Security vulnerabilities (private)

Product news: X @LigandXinc and Instagram @ligandx.inc Press and partnerships: [email protected] Account and licensing: [email protected]

Security

The launcher only accepts runtime bundles from allowlisted HTTPS release hosts and verifies the signed manifest, version, size, and bundle digest before extraction. Credentials and worker secrets are generated locally. Do not publish .env.production, license files, or registry tokens.

More detail including Windows code-signing status: docs/security.md.

Building

Go + Wails v2. Public release builds use the public build tag.

go test ./...
make dev-public
make build-public
make check-runtime-topology

See CONTRIBUTING.md for platform setup. The frontend/ dashboard is a developer interface and is not shipped in public releases.

Documentation

• FAQ
• Runtime security
• Contributing

License

Distributed under the PolyForm Noncommercial License 1.0.0. Commercial use requires commercial terms.

Third-party Go modules are listed in THIRD_PARTY_NOTICES.md. Container images carry their own notices at /app/THIRD_PARTY_NOTICES.md.