ArticleScientific reports2025
On QSPR analysis of pulmonary cancer drugs using python-driven topological modeling.
Article in Scientific reports, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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14 citing papers in PubMed.
- Prediction of properties of some drugs used in the treatment of bipolar disorder via various Zagreb indices.Scientific reports · 2026Article
- QSPR analysis of the drugs used to treat renal failure and its complications using degree and modified reverse degree indices.Scientific reports · 2026Article
- On machine learning based QSPR analysis of amphetamine derivatives using regression models.Scientific reports · 2026Article
- QSPR analysis of the drugs used to treat major depressive disorder using degree and neighborhood degree based indices.Frontiers in chemistry · 2026Article
- QSPR modelling of PPI drugs using hybrid topological indices.Frontiers in chemistry · 2026Article
- TOPSIS based multi criteria QSPR modeling of antibiotics using graph theoretic indices.Scientific reports · 2025Article
- Multi criterion decision making analysis of hematologic cancer drugs via topological indices and physicochemical properties.Scientific reports · 2025Article
- Predicting bone cancer drugs properties through topological indices and machine learning.Scientific reports · 2025Article
- Predictive modeling of ADME properties using M-polynomial based topological indices for biocompatible polysaccharides.Scientific reports · 2025Article
- Evaluation of antiarrhythmia drug through QSPR modeling and multi criteria decision analysis.Scientific reports · 2025Article
- Graph theoretic and machine learning approaches in molecular property prediction of bladder cancer therapeutics.Scientific reports · 2025Article
- Advanced QSPR modeling of profens using machine learning and molecular descriptors for NSAID analysis.Scientific reports · 2025Article
- A graph-based computational approach for modeling physicochemical properties in drug design.Scientific reports · 2025Article
- Predictive modelling and ranking:Frontiers in chemistry · 2025Article
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Authors and funding
6 authors.
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Abstract
In this paper, we discussed the role of topological descriptors in the QSPR modeling of pulmonary cancer drugs. Degree-based topological indices were computed using computational methods driven by Python that are mathematical representations of properties of molecules without physical measurement. These descriptors were analyzed through linear regression models using SPSS software to predict significant physicochemical properties like boiling point, flash point, molar refractivity, and polarizability. The results show excellent correlations between the computed indices and the observed properties, except for flash point, which ascertains the dependability of the approach in QSPR analysis. The integration of computational and mathematical chemistry will make it easier to evaluate drugs because it can assure consistent data for preclinical development. The paper also reveals specific indices that are superior to others regarding predictive accuracy, thus giving a basis for refining the models to suit the individual compound. This review sets the pace for establishing methodologies that are efficient in designing new and efficient treatments against cancer since it gives insight into the strengths and limitations of topological modeling. This work marked the transformation in accelerating the math involved in drug discovery to reduce such research costs.
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