https://doi.org/10.1140/epje/s10189-025-00534-y
Research - Living Systems
QSPR analysis of anti-HIV drugs using neighborhood degree sum-based topological indices
Department of Mathematics, School of Advanced Sciences, Vellore Institute of Technology, Vandalur-Kelambakkam Road, 600127, Chennai, Tamil Nadu, India
Received:
10
July
2025
Accepted:
2
November
2025
Published online:
24
November
2025
In this study, a quantitative structure–property relationship (QSPR) analysis was conducted to predict the physiochemical properties of anti-HIV drug molecules using a linear regression model. The model utilized neighborhood degree sum topological indices, which are graph-theoretical descriptors representing molecular structure, as key predictive features. These indices were calculated for each molecule, providing a numerical representation of their structural properties. The linear regression model effectively correlated these indices with the known physicochemical properties of the drugs, demonstrating its potential to predict the efficacy of new compounds. This approach offers a valuable tool for designing and optimizing anti-HIV drugs based on molecular topological descriptors.
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© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2025
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.
