Protein-Ligand Docking

Use this skill for research questions such as:

• "Can ligand X plausibly bind protein Y?"
• "Is this inhibitor likely to be selective between bacterial and human homologs?"
• "Should we continue to docking, or is sequence/structure divergence already too large?"

Keep the workflow practical. If an early step already rules out a meaningful docking analysis, stop and explain why instead of forcing the full pipeline.

Inputs To Collect First

Ask for or infer:

• target protein name and species
• ligand name and available structure format
• whether the user wants a quick feasibility screen or a fuller workflow
• whether an experimental structure already exists