Hydrogen-centric machine learning approach for analyzing properties of tricyclic anti-depressant drugs
IntroductionTricyclic 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...
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Frontiers Media S.A.
2025-06-01
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| Series: | Frontiers in Chemistry |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fchem.2025.1603948/full |
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| author | Simran Kour J. Ravi Sankar |
| author_facet | Simran Kour J. Ravi Sankar |
| author_sort | Simran Kour |
| collection | DOAJ |
| description | IntroductionTricyclic 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.MethodsTwo 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.ResultsThe 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.DiscussionThese 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. |
| format | Article |
| id | doaj-art-72a650bb0fe645e782a43aa3ad840e98 |
| institution | DOAJ |
| issn | 2296-2646 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Chemistry |
| spelling | doaj-art-72a650bb0fe645e782a43aa3ad840e982025-08-20T03:07:20ZengFrontiers Media S.A.Frontiers in Chemistry2296-26462025-06-011310.3389/fchem.2025.16039481603948Hydrogen-centric machine learning approach for analyzing properties of tricyclic anti-depressant drugsSimran KourJ. Ravi SankarIntroductionTricyclic 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.MethodsTwo 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.ResultsThe 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.DiscussionThese 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.https://www.frontiersin.org/articles/10.3389/fchem.2025.1603948/fulltricyclic anti-depressant drugstopological indicesQSPRlinear regressionsupport vector regression |
| spellingShingle | Simran Kour J. Ravi Sankar Hydrogen-centric machine learning approach for analyzing properties of tricyclic anti-depressant drugs Frontiers in Chemistry tricyclic anti-depressant drugs topological indices QSPR linear regression support vector regression |
| title | Hydrogen-centric machine learning approach for analyzing properties of tricyclic anti-depressant drugs |
| title_full | Hydrogen-centric machine learning approach for analyzing properties of tricyclic anti-depressant drugs |
| title_fullStr | Hydrogen-centric machine learning approach for analyzing properties of tricyclic anti-depressant drugs |
| title_full_unstemmed | Hydrogen-centric machine learning approach for analyzing properties of tricyclic anti-depressant drugs |
| title_short | Hydrogen-centric machine learning approach for analyzing properties of tricyclic anti-depressant drugs |
| title_sort | hydrogen centric machine learning approach for analyzing properties of tricyclic anti depressant drugs |
| topic | tricyclic anti-depressant drugs topological indices QSPR linear regression support vector regression |
| url | https://www.frontiersin.org/articles/10.3389/fchem.2025.1603948/full |
| work_keys_str_mv | AT simrankour hydrogencentricmachinelearningapproachforanalyzingpropertiesoftricyclicantidepressantdrugs AT jravisankar hydrogencentricmachinelearningapproachforanalyzingpropertiesoftricyclicantidepressantdrugs |