Molecular Docking Available Now

SimLab Dock & Build

Dock a ligand against a receptor, inspect ranked poses, and download results - or continue to system preparation.

Build a complete, MD-ready GROMACS system - a protein in water, or a protein–ligand complex with the ligand parameterised.

Prepare ORCA or Gaussian calculation inputs through a guided interface - geometry optimization, frequency, single-point, and more.

Enter a job code and access token to pick up where you left off.

Job code

Access token

Jobs are deleted after 5 days. Download anything you want to keep - results and system packages are not stored permanently.