M-polynomial driven machine learning models for predicting physicochemical properties of antibiotics

Xin Li, Masoud Ghods, Negar Kheirkhahan and Jana Shafi

PLOS ONE, 2025, vol. 20, issue 12, 1-23

Abstract: Accurate prediction of the physicochemical properties of drug compounds is critical for the development of effective and safe antibiotics. In this study, we employ advanced machine learning techniques to address this challenge, using input data that includes M-Polynomials and various physicochemical descriptors. Three models were implemented: basic Support Vector Regression (SVR-Basic), optimized SVR (SVR-Tuned), and Random Forest (RF), trained on known compounds and tested on previously unseen drug samples to evaluate generalization.Model performance was comprehensively assessed using R2, MSE, RMSE, and MAE, alongside detailed error and residual analyses to ensure precision and robustness. Furthermore, residual-based metrics such as the Mean Residual (MR), Standard Deviation of Residuals (Std Residual), and Interquartile Range (IQR) of Residuals were employed to provide complementary insights into prediction bias, consistency, and robustness.By integrating feature importance analysis and ablation studies, the contribution of each molecular descriptor was systematically evaluated, providing deep insights into model stability and the key factors affecting predictive accuracy. Visual comparisons further illustrated the models’ behavior on training and test datasets.The results demonstrate that the proposed approach not only improves predictive accuracy compared to prior studies but also offers a robust and reliable framework for real-world drug development. All models were implemented in Python 3.12.7, highlighting the practical applicability of machine learning in pharmaceutical research.

Date: 2025
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Persistent link: https://EconPapers.repec.org/RePEc:plo:pone00:0338093

DOI: 10.1371/journal.pone.0338093

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