https://doi.org/10.1140/epje/s10189-025-00481-8
Regular Article - Living Systems
Structural analysis of anti-cancer drug compounds using distance-based molecular descriptors and regression models
1
School of Advanced Sciences, Vellore Institute of Technology, 600127, Chennai, India
2
Department of Mathematics, Loyola College, 600034, Chennai, India
3
Laboratory of Animal Health Food Hygiene and Quality, University of Ioannina, 47132, Arta, Greece
4
Department of Pharmacology and Toxicology, College of Pharmacy, King Saud University, 11461, Riyadh, Saudi Arabia
Received:
3
August
2024
Accepted:
20
March
2025
Published online:
14
April
2025
Molecular descriptors encapsulate the key structural information of molecules, which is crucial for elucidating molecular behaviors. They have proven invaluable in quantitative structure–property relationship (QSPR) analysis. Such studies involve rigorous scientific investigations into the relationship between molecular structure and diverse physicochemical properties, revealing the underlying principles governing structure–property correlations. This facilitates predictive modeling and rational design across a wide range of scientific disciplines. Cancer is a lethal disease characterized by the uncontrolled growth and spread of abnormal cells. This study aims to develop regression models for predicting physicochemical properties of novel anti-cancer drugs targeting blood and skin cancers. Utilizing distance-based indices, we construct models based on the structural properties of drug compounds. Comparative analysis with existing QSPR models employing degree and reverse degree parameters demonstrates significantly enhanced predictive capabilities of our proposed models.
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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.
