Degree Descriptors and Graph Entropy Quantities of Zeolite ACO

Abstract

Background: Cheminformatics is a fascinating emerging subfield of chemical graph theory that studies quantitative structure-activity and property relationships of molecules and, in turn, uses these to predict the physical and chemical properties, which are extremely useful in drug discovery and optimization. Knowledge discovery can be put to use in pharmaceutical data matching to help in finding promising lead compounds.

Method: Topological descriptors are numerical quantities corresponding to the chemical structures that are used in the study of these phenomena.

Result: This paper is concerned with developing the generalized analytical expression of topological descriptors for zeolite ACO structures with underlying degree and degree-sum parameters.

Conclusion: To demonstrate improved discrimination power between the topological descriptors, we have further modified Shannon's entropy approach and used it to calculate the entropy measures of zeolite ACO structures.

Keywords: QSAR; degree; degree-sum; entropy; topological indices; zeolite ACO.