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Docking protocol validation. (A–C) Root mean square deviation (RMSD) comparison between crystallographic ligand pose (pink) and the lowest energy redocked conformation (green) for E64, Leupeptin and K11017 in FP-2 and FP-3. Benchmarking result of our docking process as shown by (D) Receiver Operating Characteristic (ROC) and (E) an enrichment curve using a library of active compounds against FP-2 and their decoys.
