Twenty compounds from seven kitchen spices, a validated redocking protocol, AutoDock Vina scores and SwissADME/pkCSM filters.
- RCSB Protein Data Bank (DPP-4 with sitagliptin, PDB 1X70)
- PubChem (ligand structures), ChemDraw / MarvinSketch
- AutoDock Tools + AutoDock Vina (docking)
- Open Babel (format conversion, energy minimisation)
- +3