The DFT conformational strain energies can be obtained by subtracting the DFT energy from the qfdft.x output for all docking structures from the lowest energy of the same drug molecule in our conformational database. The table below presents the same statistical measures for strain energies using Vina and Vinardo scoring functions in flexible ligand docking, while the figure below illustrates the strain energies for all methods and targets. There is a small negative number in the table above, with a value of -0.12 kcal/mol, which requires some explanation. In this case, Vina identified the same conformation as the lowestenergy conformation in our database. After optimizing the hydrogen atoms, this conformation resulted in a slightly lower energy structure in terms of DFT-D4 energy than the one stored in our database. While this may appear unusual, it is not entirely unexpected, as all final conformations in the database were optimized using the GFN-XTB QM semi-empirical method. Naturally, it is possible to find molecular geometries with even lower DFT-D4 energies. Considering the minimum values in the table, it is important to note that this is the only conformation, out of all 6x100 poses in the hitlists analyzed above, where either Vina or Vinardo found a conformation close to the lowest-energy conformation in our QM conformation database.