Open AccessChemical applicability of Sombor indices
Author(s) -
Izudin Redžepović
Publication year - 2021
Publication title -
journal of the serbian chemical society
Language(s) - English
Resource type - Journals
eISSN - 1820-7421
pISSN - 0352-5139
DOI - 10.2298/jsc201215006r
Subject(s) - discriminative model , topological index , index (typography) , degree (music) , molecular descriptor , pattern recognition (psychology) , artificial intelligence , mathematics , statistics , computer science , quantitative structure–activity relationship , machine learning , physics , combinatorics , world wide web , acoustics
Recently, a novel class of degree-based topological molecular descriptors was proposed, the so-called Sombor indices. Within this study, the predictive and discriminative potentials of the Sombor index, the reduced Sombor index, and the average Sombor index were examined. All three topological molecular descriptors showed good predictive potential. The statistical data indicate that the reduced Sombor index preforms with a slightly better predictive potential. An external validation confirmed this finding. It was found that these degree-based indices exert modest discriminative potential, when tested on a large group of isomers.