The commonly used distance functions are: The Hydrophobic Index (HI) is defined based on the distinction between negative MHP values (MHP -) associated with polar regions and positive MHP values (MHP + ) corresponding to hydrophobic regions, as shown in Eqn 5. 𝐻𝐼 = The calculated hydrophobic potential information is then stored as B-factor data for each cavity grid point alongside the original cage coordinates in a PDB format. This format enables users to visualize these values easily using standard visualization software such as Chimera, VMD, or PyMol (Figure ).