The structure, fundamental properties, and reactivity of chemical systems at various hierarchical levels of organization of matter is the paradigm of chemistry. A qualitative and quantitative description of various intermolecular and intramolecular non-covalent interactions in chemical systems is the main tool for supramolecular design and the driving force of smart prediction of kinetic and thermodynamic parameters of chemical reactions. This perspective is dedicated to highlighting the recent progress of our research group in the investigation of various non-covalent contacts in organic, organometallic, and inorganic chemical systems relevant for medicine, materials science, and catalysis. This research is interdisciplinary in nature and lies at the intersection of computer modeling with such natural science disciplines as chemistry, physics, crystallography, biology, and medicine, as well as directly related to materials science and nanotechnology.