Prediction of the antimicrobial activity of quaternary ammonium salts against Staphylococcus aureus using artificial neural networks |
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Authors: | Anna Badura Jerzy Krysiński Alicja Nowaczyk Adam Buciński |
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Affiliation: | 1. Nicolaus Copernicus University in Toruń, Collegium Medicum in Bydgoszcz, Faculty of Pharmacy, Department of Biopharmacy, Jurasza 2, 85-791 Bydgoszcz, Poland;2. Nicolaus Copernicus University in Toruń, Collegium Medicum in Bydgoszcz, Faculty of Pharmacy, Department of Pharmaceutical Technology, Jurasza 2, 85-791 Bydgoszcz, Poland;3. Nicolaus Copernicus University in Toruń, Collegium Medicum in Bydgoszcz, Faculty of Pharmacy, Department of Organic Chemistry, Jurasza 2, 85-791 Bydgoszcz, Poland |
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Abstract: | The study of the quantitative structure–activity relationship (QSAR) on antibacterial activity in a series of new imidazole derivatives against Staphylococcus aureus was conducted using artificial neural networks (ANNs). Antibacterial activity against S. aureus was associated with a number of physicochemical and structural parameters of the examined imidazole derivatives. The designed regression and classification models were useful in determining the antibacterial properties of quaternary ammonium salts against S. aureus. The developed models of artificial neural networks were characterized by high predictability (93.57% accuracy of classification, regression model: training data R = 0.92, test data R = 0.92, validation data R = 0.91). ANNs are considered to be a useful tool in supporting the design of synthesis and further biological experiments in the logical search for new antimicrobial substances. Data analysis using ANNs enables the optimization and reduction of labor costs by narrowing the compound synthesis to achieve the desired properties. |
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Keywords: | Artificial neural network Imidazoles Predicted antimicrobial activity |
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