Choose how to provide the protein target: amino acid sequence, 3D structure, or a prepared pocket.
Protein input
Use a PDB ID
Fetch a full protein structure from the PDB database.
Upload a protein file
Use a local protein structure file from your machine.
The full structure will be fetched from RCSB and evaluated automatically.
Automatic pocket discovery
Discover the top 3 pockets and choose one for prediction.
Reference structure center
Use an uploaded structure to derive a center and extract the pocket around it.
Pocket candidates
Pockets will be discovered automatically or derived from a reference structure.
Upload a protein file or enter a PDB ID to preview the structure.
Enter the SMILES string of the small molecule to evaluate.
Canonical or isomeric SMILES are accepted. Try example: Aspirin
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