Official Ligand-X website
Ligand-X. Integrated. Self-hosted. Reliable.
A free desktop app for computational drug discovery. Dock, simulate, and keep your structures and results on your own hardware. Ligand-X — also written Ligand X or LigandX — is free to download for Windows, macOS, and Linux.
One integrated scientific workspace
Import proteins and molecules, find binding pockets, compare docking poses, launch simulations, and review results without rebuilding the workflow across disconnected scripts and folders.
Private by design
Ligand-X is self-hosted. Structures, compounds, calculations, and results remain on your own workstation or compute infrastructure.
Free core, optional Pro modules
Structure preparation, pocket finding, docking, and molecular dynamics are free. Add licensed modules for ADMET, quantum chemistry, affinity prediction, binding free energy, and generative design when the work calls for them.