Provide a protein structure first. MedusaDock will dock the ligand into the selected pocket.
Protein input
Use a PDB ID
Fetch a full protein structure from RCSB.
Upload a protein file
Use a local PDB file from your machine.
Automatic pocket discovery
Discover pockets and choose one for generation.
Reference structure center
Use an uploaded structure to derive the pocket center.
Pocket candidates
Provide the molecule to dock into the selected pocket.
Pocket candidates are discovered from the selected protein.
Upload a protein file or enter a PDB ID to preview the structure.
2D Structure
Enter a SMILES string to preview the 2D structure.
Login required to submit a docking job.