A chemical structure can be represented through various means, e.g., a name, a formula, 2-D and 3-D representations, and more detailed depiction of stereoelectronic features using advanced quantum chemical methods. We study and develop new methods to characterize chemical structures using mathematical invariants of molecular graphs. Our researchers use graph theory as a tool in the representation, characterization and comparison of chemical structures, and the prediction of their properties.
Molecular descriptors, like chemical structures, can take many forms and shapes. Our research focuses on a class of descriptors known as topological indices. These indices are based on a 2-dimensional representation of the chemical structure like that shown above. In creating new molecular descriptors we attempt to find novel ways to describe interesting features of the chemical such as patterns of bonds between the atoms, atom types (carbon, oxygen, and nitrogen, to name just a few), and other characteristics that might be important in determining certain physical properties of the chemical.
With hundreds of molecular descriptors, we also work to find out which descriptors contain non-redundant information. We have been carrying out research on the topological indices (TIs) calculated by our POLLY software (which can calculate more than 100 TIs for any given chemical structure) using a wide variety of chemical databases