Hydrogen-centric machine learning approach for analyzing properties of tricyclic anti-depressant drugs
Simran Kour, J. Ravi Sankar · Frontiers in Chemistry · 2025
Introduction: Tricyclic anti-depressant (TCA) drugs are widely used to treat depression, but traditional methods for evaluating their physicochemical properties can be time-consuming and costly. This study examines how topological indices can help to predict the properties of TCA drugs, with a special focus on the role of the hydrogen representation. Methods: Two molecular configurations were analyzed: one with only explicit hydrogen and the other including all hydrogen atoms. To assess predictive performance, linear regression (LR) and support vector regression (SVR) models were employed. Results: The results showed that adding all hydrogen atoms showed strong correlations, especially for polarizability, molar refractivity, and molar volume. Among the models employed, SVR provided more accurate results. Additionally, hydrogen representation had a stronger impact on SVR's predictions. Discussion: These findings highlight the potential of using machine learning techniques in quantitative structure-property relationship (QSPR) models for more efficient and reliable predictions of drug properties.