For the 3D representation of the molecules, we used 76 i3D VolSurf descriptors calculated by the Molecular Operating Environment (MOE) software (version 2020.09).( ) These descriptors transform the information present in the 3D molecular field maps into simpler and more interpretable descriptors such as molecular size, shape, polarity, and hydrophobic/hydrophilic regions. The three-dimensional conformations of molecules were generated before the descriptor calculations using the force field MMFF94x in MOE.