Statistical significance of valency-based topological descriptors for correlating thermodynamic properties of benzenoid hydrocarbons with applications
This paper employs valency descriptors to investigate their predictive potential for
determining thermodynamic properties of benzenoid hydrocarbons. It is customary to …
determining thermodynamic properties of benzenoid hydrocarbons. It is customary to …
Correlation ability of degree-based topological indices for physicochemical properties of polycyclic aromatic hydrocarbons with applications
Several chemical and medical experimentation reveals a dependence of physicochemical
and biological properties of a compound on its molecular structure. Molecular/topological …
and biological properties of a compound on its molecular structure. Molecular/topological …
[HTML][HTML] Structure-property modeling for thermodynamic properties of benzenoid hydrocarbons by temperature-based topological indices
Quantitative structure-property relationship (QSPR) modeling employs contemporary
mathematical tools to predict physicochemical, thermodynamic and biological properties of …
mathematical tools to predict physicochemical, thermodynamic and biological properties of …
Graphs with given connectivity and their minimum Sombor index having applications to QSPR studies of monocarboxylic acids
The Sombor index, introduced by Gutman in 2021, represents a novel graphical topological
descriptor reliant upon graph degree information. It holds promise for elucidating the …
descriptor reliant upon graph degree information. It holds promise for elucidating the …
[HTML][HTML] Extremal hyper-Zagreb index of trees of given segments with applications to regression modeling in QSPR studies
Abstract Introduced by Gutman & Trinajstić in 1972, the two well-known Zagreb indices
efficiently determine the total π-electron energy of alternant hydrocarbons. The hyper …
efficiently determine the total π-electron energy of alternant hydrocarbons. The hyper …
The study of curve fitting models to analyze some degree-based topological indices of certain anti-cancer treatment
X Zhang, ZS Bajwa, S Zaman, S Munawar, D Li - Chemical Papers, 2024 - Springer
Topological indices are obtained from molecular graphs and are real numbers that can
forecast the biological and physicochemical properties of several anti-cancer treatments …
forecast the biological and physicochemical properties of several anti-cancer treatments …
M-polynomial and neighborhood M-polynomial of some concise drug structures: azacitidine, decitabine and guadecitabine
M Chamua, R Moran, A Pegu, A Bharali - Journal of Molecular Structure, 2022 - Elsevier
A topological index is a mathematical value associated with a graph. In chemometrics,
biomedicine and bioinformatics, it is widely used to predict various physicochemical …
biomedicine and bioinformatics, it is widely used to predict various physicochemical …
An estimation of physiochemical properties of bladder cancer drugs via degree-based chemical bonding topological descriptors
AR Khan, NUH Awan, F Tchier… - Journal of …, 2023 - Taylor & Francis
The use of topological descriptors remains a significant approach due to numerous
advances in the field of drug design. Descriptors provide numerical representations of a …
advances in the field of drug design. Descriptors provide numerical representations of a …
Comparative analysis of scaled entropies and topological properties of triphenylene-based metal and covalent organic frameworks
The burgeoning interest in porous nanoscale two-dimensional materials in recent years is
driven by their remarkable properties, especially in the realm of energy, material transport …
driven by their remarkable properties, especially in the realm of energy, material transport …
A study on the energy of graphs and its applications
In this paper, we dealt with two very well-known eigenvalue-based molecular descriptors
such as the energy of graph (E (G)) and Estrada index (EE (G)). We test their predictive …
such as the energy of graph (E (G)) and Estrada index (EE (G)). We test their predictive …