https://doi.org/10.1140/epje/s10189-026-00585-9
Research - Living Systems
Entropy-weighted topological descriptors in QSPR modeling of antituberculosis drugs
1
School of Computer And Information Technology, Anhui University of Applied Technology, 230011, Hefei, China
2
Department of Mathematics, Lahore College for Women University, Lahore, Pakistan
a
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Received:
11
January
2026
Accepted:
11
April
2026
Published online:
15
May
2026
Abstract
In this study, we develop quantitative structure–property relationship (QSPR) model using entropy-weighted topological descriptors to predict the physicochemical properties of antituberculosis drugs. The molecular structures of fifteen drugs used to treat tuberculosis were taken from PubChem, and their conventional degree-based descriptors were enhanced via Shannon entropy to account for both structural magnitude and distributional irregularity. These entropy-augmented indices were incorporated into quadratic, cubic, exponential, and logarithmic regression models to describe structure–property relationships. Model validation was performed using unsupervised (Entropy-Property Concordance Index, EPCI) and supervised (Local Regression Concordance, LRC) methods. The results demonstrate that entropy-weighted descriptors significantly improve interpretability, predictive accuracy, and structural validation in QSPR modeling. This approach offers a robust computational framework that can be extended to the rational design and property prediction of macrocyclic ligands and supramolecular assemblies, supporting advances in host-guest chemistry and targeted drug delivery systems.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2026
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.
