For the traditional Vina docking solutions, some additional calculations are required. First, hydrogens need to be added to the docking poses, which can be easily done using standard cheminformatics tools. We accomplished this using RDKit Python APIs. Second, geometry optimizations with constraints are necessary, where all hydrogen positions are optimized while keeping all heavy atom coordinates fixed. This can be easily achieved using our QF applications, as both the QFDFT and QFLowerLevel applications include a dedicated Boolean keyword in the geometry optimization module for this specific task. To ensure the most consistent comparisons, it is also important to use the same methods here as were used when constructing the conformational databases with the QFConfSearchDFT program. This program utilized the GFN-XTB semi-empirical QM method for geometry optimizations of all final conformations and calculated strain energies using DFT with the revSCAN functional and def2-TZVP basis set, both of which are default options in the QFDFT application.