Data-driven QSPR analysis of anti-cancer drugs using python-based topological techniques

This study proposes a machine learning-based Quantitative Structure–Property Relationship (QSPR) model for predicting the physicochemical properties of anti-cancer drugs by utilizing topological descriptors. The development of anti-cancer drugs poses a significant challenge due to the intricate rela...

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Bibliographic Details
Published in:Journal of the Indian Chemical Society Vol. 102; no. 10; p. 101993
Main Authors: Kara, Yeliz, Sağlam Özkan, Yeşim, Bektaş, Ali Berkan
Format: Journal Article
Language:English
Published: Elsevier B.V 01.10.2025
Subjects:
Anti-cancer drugs
Chemical and physical properties
Python algorithm
QSPR models
Topological indices
QSPR models
Chemical and physical properties
Python algorithm
Topological indices
Anti-cancer drugs
ISSN:0019-4522
Online Access:Get full text
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Summary:This study proposes a machine learning-based Quantitative Structure–Property Relationship (QSPR) model for predicting the physicochemical properties of anti-cancer drugs by utilizing topological descriptors. The development of anti-cancer drugs poses a significant challenge due to the intricate relationship between drug efficacy and chemical structure. The present study utilizes machine learning regression models in combination with leave-one-out cross-validation (LOOCV) to predict a range of physicochemical properties, including boiling point, enthalpy, molar refractivity, complexity, molecular weight, heavy atom count, flash point, and polarizability. The models are developed using data from thirty anti-cancer drugs and assessed using performance metrics such as the correlation coefficient (R), the coefficient of determination (R2) and root mean square error (RMSE). The findings are encouraging, with a thorough comparison made between the observed values and the values predicted by the QSPR models. [Display omitted] •The study focuses on the use of QSPR models to analyze 30 anticancer drugs used in different cancer therapies.•To compute degree-based topological indices (TIs) of anticancer drugs, a Python-based code is developed.•The study develops QSPR models that use degree-based TIs to correlate molecular descriptors with drug properties such as boiling point, enthalpy, molar refractivity, complexity, molecular weight, heavy atom count, flash point, and polarizability.•The study provides a comparative analysis between the linear, quadratic and cubic regression models.
ISSN:0019-4522
DOI:10.1016/j.jics.2025.101993