Ligand-X capabilities
One workbench for the computational discovery loop.
Ligand-X connects protein and ligand preparation, docking, simulation, and analysis in a single self-hosted computational chemistry workspace.
Prepare structures and binding sites
Inspect chains, ligands, waters, ions, and metals; clean protein structures; align molecules and structures; and identify candidate binding pockets before calculation.
Dock, simulate, and compare
Prepare receptors and ligands for AutoDock Vina, run single or batch docking, inspect ranked poses and interactions, and continue selected complexes into OpenMM molecular dynamics.
Extend the workflow
Optional modules support quantum chemistry, ADMET prediction, Boltz-2 affinity prediction, ABFE and RBFE calculations, and REINVENT generative molecular design.