Capabilities
The pipeline you were going to build eventually.
One project, not another messy folder. Preparation, screening, simulation, and design in one place — and everything it takes to get from a raw PDB to a finished trajectory is free.
Prepare structures and binding sites
Fetch or import protein structures, inspect chains, ligands, waters, ions, and metals, repair and clean the structure, align series, and detect candidate binding pockets before any calculation runs.
Screen and simulate
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 with licensed modules
Pro modules add ADMET screening, ORCA quantum chemistry, Boltz-2 affinity prediction, ABFE and RBFE binding free energy, and REINVENT generative design — all running locally.