Multiplicative versus scalar multiplicative degree based descriptors in QSAR/QSPR studies and their comparative analysis in entropy measures

Modern research on medical experiments confirms that the physicochemical characteristics of chemical compounds have a strong connection with their molecular structure. In this line, QSAR/QSPR models have been developed to predict such properties with the help of topological descriptors. The bond add...

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Bibliographic Details
Published in:European physical journal plus 2023-04, Vol.138 (4), p.323, Article 323
Main Authors: Paul, Daniel, Arockiaraj, Micheal, Jacob, Kavin, Clement, Joseph
Format: Article
Language:English
Subjects:
Applied and Technical Physics
Atomic
Chemical compounds
Comparative analysis
Complex Systems
Condensed Matter Physics
Entropy
Graphs
Hydrocarbons
Mathematical and Computational Physics
Medical research
Molecular
Molecular structure
Optical and Plasma Physics
Physics
Physics and Astronomy
Random variables
Regression models
Regular Article
Theoretical
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Summary:Modern research on medical experiments confirms that the physicochemical characteristics of chemical compounds have a strong connection with their molecular structure. In this line, QSAR/QSPR models have been developed to predict such properties with the help of topological descriptors. The bond additive types of descriptors are more successful in this process compared to multiplicative descriptors. By testing a data set consisting of 22 benzenoid hydrocarbons, we propose that scalar multiplicative type descriptors are a better alternative to multiplicative descriptors. Further, we analyzed the predicting capacity of entropy measures based on both versions of multiplicative descriptors, and it turned out that scalar multiplicative descriptors have high correlations, and the corresponding linear regression models are presented.
ISSN:2190-5444
2190-5444
DOI:10.1140/epjp/s13360-023-03920-7