Curated CYP450 Interaction Dataset: Covering the Majority of Phase I Drug Metabolism
Abstract We collected and organized a detailed dataset encompassing both substrates and non-substrates for six principal cytochrome P450 (CYP450) isozymes, responsible for 90% of Phase I drug metabolism in humans. These isozymes, specifically CYP1A2, CYP2C9, CYP2C19, CYP2D6, CYP2E1, and CYP3A4, play...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2025-08-01
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| Series: | Scientific Data |
| Online Access: | https://doi.org/10.1038/s41597-025-05753-8 |
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| author | Yu-Hao Ni Yu-Wen Su Shang-Chen Yang Jia-Cheng Hong Po-Wen Allen Du Yu-Ting Hsu Tien-Chueh Kuo Yufeng Jane Tseng |
| author_facet | Yu-Hao Ni Yu-Wen Su Shang-Chen Yang Jia-Cheng Hong Po-Wen Allen Du Yu-Ting Hsu Tien-Chueh Kuo Yufeng Jane Tseng |
| author_sort | Yu-Hao Ni |
| collection | DOAJ |
| description | Abstract We collected and organized a detailed dataset encompassing both substrates and non-substrates for six principal cytochrome P450 (CYP450) isozymes, responsible for 90% of Phase I drug metabolism in humans. These isozymes, specifically CYP1A2, CYP2C9, CYP2C19, CYP2D6, CYP2E1, and CYP3A4, play critical roles in the detoxification and metabolic processing of therapeutic compounds. The dataset, meticulously assembled, includes interactions with approximately 2000 compounds per enzyme, ensuring comprehensive coverage and high accuracy. Employing a combination of conventional machine learning techniques alongside advanced methodologies such as Graph Convolutional Networks (GCN), robust models have been developed to elucidate these drug-enzyme interactions. The dataset is poised to significantly contribute to fields requiring pharmacokinetic modeling, furthering drug development efforts and toxicological studies by providing an essential resource for the accurate prediction of metabolic pathways, thereby enhancing drug safety and efficacy assessments. |
| format | Article |
| id | doaj-art-a9896a41ccbf4b7e8bfa3952e4ae35fe |
| institution | Kabale University |
| issn | 2052-4463 |
| language | English |
| publishDate | 2025-08-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Data |
| spelling | doaj-art-a9896a41ccbf4b7e8bfa3952e4ae35fe2025-08-20T03:42:26ZengNature PortfolioScientific Data2052-44632025-08-011211810.1038/s41597-025-05753-8Curated CYP450 Interaction Dataset: Covering the Majority of Phase I Drug MetabolismYu-Hao Ni0Yu-Wen Su1Shang-Chen Yang2Jia-Cheng Hong3Po-Wen Allen Du4Yu-Ting Hsu5Tien-Chueh Kuo6Yufeng Jane Tseng7Graduate Institute of Biomedical Electronics and Bioinformatics, National Taiwan UniversityGraduate Institute of Biomedical Electronics and Bioinformatics, National Taiwan UniversitySchool of Medicine, National Taiwan UniversityGraduate Institute of Biomedical Electronics and Bioinformatics, National Taiwan UniversityGraduate Institute of Biomedical Electronics and Bioinformatics, National Taiwan UniversityGraduate Institute of Biomedical Electronics and Bioinformatics, National Taiwan UniversityGraduate Institute of Biomedical Electronics and Bioinformatics, National Taiwan UniversityGraduate Institute of Biomedical Electronics and Bioinformatics, National Taiwan UniversityAbstract We collected and organized a detailed dataset encompassing both substrates and non-substrates for six principal cytochrome P450 (CYP450) isozymes, responsible for 90% of Phase I drug metabolism in humans. These isozymes, specifically CYP1A2, CYP2C9, CYP2C19, CYP2D6, CYP2E1, and CYP3A4, play critical roles in the detoxification and metabolic processing of therapeutic compounds. The dataset, meticulously assembled, includes interactions with approximately 2000 compounds per enzyme, ensuring comprehensive coverage and high accuracy. Employing a combination of conventional machine learning techniques alongside advanced methodologies such as Graph Convolutional Networks (GCN), robust models have been developed to elucidate these drug-enzyme interactions. The dataset is poised to significantly contribute to fields requiring pharmacokinetic modeling, furthering drug development efforts and toxicological studies by providing an essential resource for the accurate prediction of metabolic pathways, thereby enhancing drug safety and efficacy assessments.https://doi.org/10.1038/s41597-025-05753-8 |
| spellingShingle | Yu-Hao Ni Yu-Wen Su Shang-Chen Yang Jia-Cheng Hong Po-Wen Allen Du Yu-Ting Hsu Tien-Chueh Kuo Yufeng Jane Tseng Curated CYP450 Interaction Dataset: Covering the Majority of Phase I Drug Metabolism Scientific Data |
| title | Curated CYP450 Interaction Dataset: Covering the Majority of Phase I Drug Metabolism |
| title_full | Curated CYP450 Interaction Dataset: Covering the Majority of Phase I Drug Metabolism |
| title_fullStr | Curated CYP450 Interaction Dataset: Covering the Majority of Phase I Drug Metabolism |
| title_full_unstemmed | Curated CYP450 Interaction Dataset: Covering the Majority of Phase I Drug Metabolism |
| title_short | Curated CYP450 Interaction Dataset: Covering the Majority of Phase I Drug Metabolism |
| title_sort | curated cyp450 interaction dataset covering the majority of phase i drug metabolism |
| url | https://doi.org/10.1038/s41597-025-05753-8 |
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