Official Ligand-X website
Ligand-X: computational drug discovery on hardware you control.
Ligand-X—also written Ligand X or LigandX—is a free desktop workbench for computer-aided drug discovery. Prepare proteins, manage ligands, run molecular docking and molecular dynamics, and keep every structure and result connected in one local project.
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 for academic use
Install the Ligand-X launcher on Windows, macOS, or Linux and add optional Pro modules when your work requires advanced affinity, quantum chemistry, ADMET, or generative-design workflows.