These insights can rationalize the design of drug-like molecules targeting specific pocket sites with a desired set of QM properties . The observed discrepancies in the van der Waals (vdW) component of the atomic forces using MBD, D4, and XDM methods also show the importance of investigating additional properties beyond the traditional E int in non-covalent complexes. An inaccurate description of vdW forces can strongly impact the reaction pathway and the resulting binding pose when simulating the interaction of ligands with protein pockets. Hence, QUID has the potential to revolutionize standard procedures in approaching the modeling of ligand-pocket interactions in physical and ML-based frameworks by providing global and local electronic property data for large molecular dimers and their building blocks, which are critical for a faithful incorporation of long-range effects .