ArticleInternational journal of analytical chemistry2023
QSPR Modeling of Fungicides Using Topological Descriptors.
Article in International journal of analytical chemistry, 2023. 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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Who cites it
3 citing papers in PubMed.
- Predicting properties of antifungal drug molecules using neighborhood degree topological indices.Scientific reports · 2026Article
- Machine Learning- and AI-Driven QSAR Models for the Discovery of Novel Potential Fungicides: FAPI (Fungicide Targeting Acid Phosphatase Inhibition).Journal of agricultural and food chemistry · 2026Article
- DFT based structural modeling of chemotherapy drugs via topological indices and curvilinear regression.Scientific reports · 2025Article
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Authors and funding
7 authors.
Funding
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Abstract
A topological index is a real number that is obtained from a chemical graph's structure. Determining the physiochemical and biological characteristics of a variety of medications is useful since it more accurately represents the theoretical characteristics of organic molecules. This is accomplished using degree-based topological indices. The QSPR research has improved the structural understanding of the physiochemical properties of fungicides. Thirteen fungicides are examined for some of their physiochemical properties, and a QSPR model is built using nine of the drugs' topological indices. Here, we examine the degree to which the topological indices and physiochemical attributes are connected. To do this, we create networks connecting each of the topological indices to the properties of fungicides and computationally construct topological indices of the drugs mentioned above. According to this QSPR model, the melting point, boiling point, flash point, complexity, surface tension, etc. of fungicides are strongly connected. It was discovered that the topological indices (TIs) applied to the fungicides more accurately represent their theoretical features and show a strong correlation with their physical attributes.
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Registered trials
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