Vertex-Based Resolvability Parameters for Identification of Certain Chemical Structures.

Abstract

Chemical graph theory explores chemical phenomena and entities through the conceptual framework of graph theory. In chemical graph theory, molecular structures are represented by chemical graphs, where edges and vertices correspond to bonds and atoms, respectively. Chemical graphs serve as fundamental data types in cheminformatics for illustrating chemical structures. The computable properties of graphs form the basis for quantitative structure-property and structure-activity predictions, which are central to cheminformatics. These graphs capture the physical characteristics of molecules and can be further reduced to graph-theoretical indices or descriptors. One extensively studied distance-based graph descriptor is the resolving set Z, which enables the distinction of every pair of distinct vertices in a connected simple graph. Resolving sets were specifically employed in pharmaceutical research to find patterns shared by several different drugs. Since very early times, medicinal drugs have played a significant part in human civilization. In this article, we investigate minimum resolving sets for certain significant drug molecular structures, namely, suramin (S86) and acemannan (A116).