https://doi.org/10.1140/epjp/s13360-023-03920-7
Regular Article
Multiplicative versus scalar multiplicative degree based descriptors in QSAR/QSPR studies and their comparative analysis in entropy measures
1
Department of Mathematics, Sri Sairam Institute of Technology, Chennai, India
2
Department of Mathematics, Loyola College, Chennai, India
3
Department of Mathematics, School of Advanced Sciences, Vellore Institute of Technology, Vellore, India
Received:
25
October
2022
Accepted:
20
March
2023
Published online:
8
April
2023
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.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
