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Chemical applicability and curvilinear regression models of vertex‐degree‐based topological index: Elliptic Sombor index

M. C. Shanmukha, A. Usha, V. R. Kulli, K.C. Shilpa

2024International Journal of Quantum Chemistry25 citationsDOI

Abstract

Abstract Chemical graph theory facilitates different tools that have significant applications in drug design and development. Recently Gutman et al., introduced a novel vertex‐degree‐based topological index called elliptic Sombor index and its application through geometric approach. This article focuses on chemical applicability of elliptic Sombor index through regression models using 22 benzenoid hydrocarbons. In this process, the chemical applicability of elliptic Sombor index with various physicochemical properties of benzenoid hydrocarbons through curvilinear regression models is carried out. The data of the statistical analysis shows that elliptic Sombor index is potential predictive index for the property polarizability.

Topics & Concepts

Topological indexCurvilinear coordinatesVertex (graph theory)Molecular graphQuantitative structure–activity relationshipIndex (typography)MathematicsApplied mathematicsGraphComputer scienceDiscrete mathematicsCombinatoricsGeometryMachine learningWorld Wide WebGraph theory and applicationsComputational Drug Discovery MethodsFree Radicals and Antioxidants