AUTHOR=Rasheed Muhammad Waheed , Mahboob Abid , Hanif Iqra TITLE=Uses of degree-based topological indices in QSPR analysis of alkaloids with poisonous and healthful nature JOURNAL=Frontiers in Physics VOLUME=12 YEAR=2024 URL=https://www.frontiersin.org/journals/physics/articles/10.3389/fphy.2024.1381887 DOI=10.3389/fphy.2024.1381887 ISSN=2296-424X ABSTRACT=
In this article, a quantitative structure-property relationship is performed for the prediction of six physico-chemical properties of 16 alkaloid structures using three different types of degree-based topological indices. Chemical structures are considered as graphs, where elements are taken as vertices and bounds between them are taken as edges. We defined two new degree-based topological indices, namely, the “modified harmonic index” and the “advanced harmonic index,” to analyze and examine the properties of alkaloids. The topological indices and experimental values act as the inputs of linear and quadratic regression models. The correlation values and