Methods used for this run
==========================
Docking engine: AutoDock Vina
Structure preparation: AutoDockTools 1.5.7 (MGLTools) prepare_receptor4.py for the receptor (polar hydrogens, Gasteiger charges); ligands built in 3D and charged (Gasteiger) with Open Babel.
Software versions: Open Babel Open Babel 3.1.1 -- Mar 31 2024 -- 06:39:03; AutoDock Vina AutoDock Vina v1.2.5; Meeko 0.8.0; RDKit 2026.09.1; MGLTools 1.5.7 (native)

Please cite:
1. Eberhardt J, Santos-Martins D, Tillack AF, Forli S. AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings. J Chem Inf Model. 2021;61(8):3891-3898. doi:10.1021/acs.jcim.1c00203
2. Trott O, Olson AJ. AutoDock Vina: improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading. J Comput Chem. 2010;31(2):455-461. doi:10.1002/jcc.21334
3. Morris GM, Huey R, Lindstrom W, Sanner MF, Belew RK, Goodsell DS, Olson AJ. AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility. J Comput Chem. 2009;30(16):2785-2791. doi:10.1002/jcc.21256
4. O'Boyle NM, Banck M, James CA, Morley C, Vandermeersch T, Hutchison GR. Open Babel: An open chemical toolbox. J Cheminform. 2011;3:33. doi:10.1186/1758-2946-3-33
