Chemical applicability of Sombor indices

A proper quantification of a molecule, more precisely its structure, may be accomplished by using molecular descriptors.1,2 These quantities are derived from molecular structure, and they have found various applications in chemistry.3,4 Their most important use is in QSPR/QSAR modeling5-8 and in virtual screening.9,10 The complexity of the obtained chemical information varies with the computational algorithm of the chosen molecular descriptor. Namely, the 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.