Chemical graph theory provides a rigorous framework for representing molecular structures as graphs, where vertices denote atoms and edges represent bonds. This mathematical abstraction facilitates ...

Molecular docking has emerged as an indispensable tool in the development of antimicrobial compounds, enabling researchers to predict the binding interactions between small molecules and specific ...

It is important to note that certain of these chemical shifts and functional groups overlap each other, including atoms other than hydrogen, oxygen and carbon. It is beneficial to omit these since it ...