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Volume 26
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10.3390/ijms26178283
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This is an early access version, the complete PDF, HTML, and XML versions will be available soon.
Article

In Search of the Perfect Composite Material—A Chemoinformatics Approach Towards the Easier Handling of Dental Materials

by
Joachim Eichenlaub
1,2,*,
Karol Baran
1,
Kamil Urbański
3,
Marlena Robakowska
4,
Jolanta Kalinowska
3,
Bogna Racka-Pilszak
3 and
Adam Kloskowski
1
1
Department of Physical Chemistry, Faculty of Chemistry, Gdansk University of Technology, Narutowicza 11/12, 80-233 Gdansk, Poland
2
Department of Dental Prosthetics, Medical University of Gdansk, Elizy Orzeszkowej 18, 80-208 Gdansk, Poland
3
Division of Orthodontics, Faculty of Medicine, Medical University of Gdansk, Aleja Zwycięstwa 42c, 80-210 Gdansk, Poland
4
Department of Public Health and Social Medicine, Medical University of Gdansk, Debinki 7, 80-210 Gdansk, Poland
*
Author to whom correspondence should be addressed.
Int. J. Mol. Sci. 2025, 26(17), 8283; https://doi.org/10.3390/ijms26178283
Submission received: 13 July 2025 / Revised: 22 August 2025 / Accepted: 25 August 2025 / Published: 26 August 2025
(This article belongs to the Special Issue Cheminformatics in Drug Discovery and Green Synthesis)
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Abstract

Modern dentistry depends on polymer composite materials for a wide range of applications. These materials, mainly composed of polymer resins and reinforced with inorganic fillers, offer mechanical strength, wear resistance, and durability for restorations and prosthetics. This study concentrated on the density and surface tension of monomers often used in dental resins and employed Quantitative Structure–Property Relationship (QSPR) modeling to investigate the influence of monomers’ structural features on these properties. Two main and two auxiliary models to predict both density and surface tension were built and validated. Additionally, two models based on CircuS descriptors were built and analyzed. Molecular descriptors from the models were interpreted and structural characteristics of dental monomers influencing their physicochemical properties were identified. It was found that the presence of heteroatoms increases both of the analyzed properties, while all of the other identified structural features exert an opposite influence on density and surface tension. Furthermore, the study showed that the density of dental monomers can be reliably predicted using the database containing regular organic compounds, but the surface tension requires the database containing specific monomers in order to perform satisfactorily.
Keywords: dentistry; QSPR; dental resins; mathematical modeling dentistry; QSPR; dental resins; mathematical modeling
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MDPI and ACS Style

Eichenlaub, J.; Baran, K.; Urbański, K.; Robakowska, M.; Kalinowska, J.; Racka-Pilszak, B.; Kloskowski, A. In Search of the Perfect Composite Material—A Chemoinformatics Approach Towards the Easier Handling of Dental Materials. Int. J. Mol. Sci. 2025, 26, 8283. https://doi.org/10.3390/ijms26178283

AMA Style

Eichenlaub J, Baran K, Urbański K, Robakowska M, Kalinowska J, Racka-Pilszak B, Kloskowski A. In Search of the Perfect Composite Material—A Chemoinformatics Approach Towards the Easier Handling of Dental Materials. International Journal of Molecular Sciences. 2025; 26(17):8283. https://doi.org/10.3390/ijms26178283

Chicago/Turabian Style

Eichenlaub, Joachim, Karol Baran, Kamil Urbański, Marlena Robakowska, Jolanta Kalinowska, Bogna Racka-Pilszak, and Adam Kloskowski. 2025. "In Search of the Perfect Composite Material—A Chemoinformatics Approach Towards the Easier Handling of Dental Materials" International Journal of Molecular Sciences 26, no. 17: 8283. https://doi.org/10.3390/ijms26178283

APA Style

Eichenlaub, J., Baran, K., Urbański, K., Robakowska, M., Kalinowska, J., Racka-Pilszak, B., & Kloskowski, A. (2025). In Search of the Perfect Composite Material—A Chemoinformatics Approach Towards the Easier Handling of Dental Materials. International Journal of Molecular Sciences, 26(17), 8283. https://doi.org/10.3390/ijms26178283

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