Chemical applicability of Sombor indices

• Main Author: Redžepović Izudin
• Format: Article
• Language: English
• Published: Serbian Chemical Society 2021-01-01
• Series: Journal of the Serbian Chemical Society
• Subjects: graph invariants; molecular descriptors; degree of a vertex; physicochemical properties; predictive models; discriminative potential
• Online Access: http://www.doiserbia.nb.rs/img/doi/0352-5139/2021/0352-51392100006R.pdf
• ISSN: 0352-5139; 1820-7421

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.