A similar analysis with the dkoes scoring function reveals that the 6V52 target appears frequently in Table6. The top solution, the natural product CNP0237919.1 (COCONUT ID), binds to this target with an approximate energy of -11.24 kcal/mol, which already includes its DFT-derived conformational strain energy. In a self-docking experiment, the native ligand aligns to within 0.40 Å (heavy-atom RMSD) of its experimental pose and yields a dkoes-based binding score of about -8.42 kcal/mol. However, ab initio DFT analysis indicates that the native ligand has a conformational strain energy exceeding 1.5 kcal/mol, reducing its net binding energy to approximately -7.0 kcal/mol. Notably, all natural compounds in Table6 that inhibit the 6V52 target exhibit much stronger binding (according to the dkoes scoring function) than the native ligand, even without local geometry relaxation following the rigid-body docking.