Generation procedure of QUID systems. A schematic representation of the procedure used to generate the 170 (equilibrium and non-equilibrium) QUID dimers is outlined in Fig. . Each QUID dimer consists of one of nine chemically diverse large monomers (of ∼50 atoms) selected from the Aquamarine dataset of drug-like molecules , paired with a small monomer, either benzene C 6 H 6 or imidazole C 3 H 4 N 2 . Each large monomer features at least 2 sterically accessible aromatic rings, which serve as binding sites. The larger monomer initially has chain-like geometry, modeling a protein pocket, while the small molecule represents the ligand. The chemical composition of QUID systems reflects this purpose: each conformer contains not only C, N, O, and H atoms but also at least one of the elements F, P, S, or Cl for eight out of the nine large monomers. These elements are incorporated into the following functional groups: substituted five-or six-membered aromatic rings, aliphatic heterocycles, ketones, ethers, hydroxyls, amines, haloalkanes, and sulfonyl. Moreover, the choice of benzene and imidazole molecules enables a comparison of the effects of small aromatic rings and amphoteric compounds (imidazole can be both H-bond donor and acceptor), which is a key characteristic for many compounds of biomedical significance such as amino-acid histidine and anti-inflammatory drugs .