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In Silico Prediction of Metabolic Reaction Catalyzed by Human Aldehyde Oxidase
Aldehyde oxidase (AOX) plays an important role in drug metabolism. Human AOX (hAOX) is widely distributed in the body, and there are some differences between species. Currently, animal models cannot accurately predict the metabolism of hAOX. Therefore, more and more in silico models have been constr...
Autores principales: | , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10059660/ https://www.ncbi.nlm.nih.gov/pubmed/36984889 http://dx.doi.org/10.3390/metabo13030449 |
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author | Huang, Mengting Zhu, Keyun Wang, Yimeng Lou, Chaofeng Sun, Huimin Li, Weihua Tang, Yun Liu, Guixia |
author_facet | Huang, Mengting Zhu, Keyun Wang, Yimeng Lou, Chaofeng Sun, Huimin Li, Weihua Tang, Yun Liu, Guixia |
author_sort | Huang, Mengting |
collection | PubMed |
description | Aldehyde oxidase (AOX) plays an important role in drug metabolism. Human AOX (hAOX) is widely distributed in the body, and there are some differences between species. Currently, animal models cannot accurately predict the metabolism of hAOX. Therefore, more and more in silico models have been constructed for the prediction of the hAOX metabolism. These models are based on molecular docking and quantum chemistry theory, which are time-consuming and difficult to automate. Therefore, in this study, we compared traditional machine learning methods, graph convolutional neural network methods, and sequence-based methods with limited data, and proposed a ligand-based model for the metabolism prediction catalyzed by hAOX. Compared with the published models, our model achieved better performance (ACC = 0.91, F1 = 0.77). What’s more, we built a web server to predict the sites of metabolism (SOMs) for hAOX. In summary, this study provides a convenient and automatable model and builds a web server named Meta-hAOX for accelerating the drug design and optimization stage. |
format | Online Article Text |
id | pubmed-10059660 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-100596602023-03-30 In Silico Prediction of Metabolic Reaction Catalyzed by Human Aldehyde Oxidase Huang, Mengting Zhu, Keyun Wang, Yimeng Lou, Chaofeng Sun, Huimin Li, Weihua Tang, Yun Liu, Guixia Metabolites Article Aldehyde oxidase (AOX) plays an important role in drug metabolism. Human AOX (hAOX) is widely distributed in the body, and there are some differences between species. Currently, animal models cannot accurately predict the metabolism of hAOX. Therefore, more and more in silico models have been constructed for the prediction of the hAOX metabolism. These models are based on molecular docking and quantum chemistry theory, which are time-consuming and difficult to automate. Therefore, in this study, we compared traditional machine learning methods, graph convolutional neural network methods, and sequence-based methods with limited data, and proposed a ligand-based model for the metabolism prediction catalyzed by hAOX. Compared with the published models, our model achieved better performance (ACC = 0.91, F1 = 0.77). What’s more, we built a web server to predict the sites of metabolism (SOMs) for hAOX. In summary, this study provides a convenient and automatable model and builds a web server named Meta-hAOX for accelerating the drug design and optimization stage. MDPI 2023-03-19 /pmc/articles/PMC10059660/ /pubmed/36984889 http://dx.doi.org/10.3390/metabo13030449 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Huang, Mengting Zhu, Keyun Wang, Yimeng Lou, Chaofeng Sun, Huimin Li, Weihua Tang, Yun Liu, Guixia In Silico Prediction of Metabolic Reaction Catalyzed by Human Aldehyde Oxidase |
title | In Silico Prediction of Metabolic Reaction Catalyzed by Human Aldehyde Oxidase |
title_full | In Silico Prediction of Metabolic Reaction Catalyzed by Human Aldehyde Oxidase |
title_fullStr | In Silico Prediction of Metabolic Reaction Catalyzed by Human Aldehyde Oxidase |
title_full_unstemmed | In Silico Prediction of Metabolic Reaction Catalyzed by Human Aldehyde Oxidase |
title_short | In Silico Prediction of Metabolic Reaction Catalyzed by Human Aldehyde Oxidase |
title_sort | in silico prediction of metabolic reaction catalyzed by human aldehyde oxidase |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10059660/ https://www.ncbi.nlm.nih.gov/pubmed/36984889 http://dx.doi.org/10.3390/metabo13030449 |
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