ArticleFrontiers in chemistry2024
On QSAR modeling with novel degree-based indices and thermodynamics properties of eye infection therapeutics.
Article in Frontiers in chemistry, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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3 citing papers in PubMed.
- Predictive modeling of influenza strain drugs using temperature-based topological indices and regression analysis via multi-criteria decision making techniques.Scientific reports · 2026Article
- Correlating topological indices with physicochemical properties in 15 polycyclic aromatic hydrocarbons.Scientific reports · 2025Article
- Computational insights and study of drugs for dry eye disease through QSPR and MCDM approaches using topological indices.Scientific reports · 2025Article
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Abstract
Topological descriptors are numerical results generated from the structure of a chemical graph that are useful in identifying the physicochemical characteristics of a wide range of drugs. The introduction of molecular descriptors advances quantitative structure-property relationship research. This article focuses on the nine degree-based topological indices and the linear regression model of the eye infection drugs. We introduced two new indices, namely, the "first revised Randic index" and the "second revised Randic index, for the analysis of eye infection drugs. Topological indices are calculated by using edge partitioning, vertex degree counting, and vertex degree labeling. This analysis is done with a scientific calculator and then authenticated with Matlab, a potent tool for examining data. The experimental data and results of the topological indices serve as inputs for the statistical computations and provide the values of intercepts, slopes, and correlation coefficients. All the correlations for the eye-infection drugs are positive, indicating a direct relationship between the experimental and estimated results of the drugs. There are significant results of the p-test for all of the characteristics of eye infection, such as molecular weight, boiling point, enthalpy, flash point, molar refraction, and molar volume, that validate the accuracy of the computations. A significant link was determined in this study between the defined indices with two properties: molar weight and molar refraction. The molar weight and molar refraction have a correlation coefficient ranging from 0.9. These results demonstrate a strong association between the indices and the properties under investigation. The linear regression approach is a valuable tool for chemists and pharmacists to obtain data about different medicines quickly and cost-effectively.
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