AutoDock Vina calculations of the µ-Opioid Receptor Complexed with Carfentanil Analogs

AutoDock Vina 1.2.3 was used to calculate binding poses and binding energies for carfentanil and its structural analogs inside the binding site of the µ-opioid receptor. All structural analogues exhibited identical binding poses to carfentanil with similar binding energies, indicating that the analogs may be biologically active. This dataset contains AutoDock Vina input files, final docked structures and binding energies, and instructions for running the calculations.