DMetFinder: A novel mass spectrometry analysis tool for comprehensive drug metabolite detection
文献类型：期刊论文
| 作者 | Ke, Wenhao1,2; Wang, Yingying4; Zeng, Yanping1,6; Hou, Haiyang2,6; Zhu, Dafu4; Hu, Youhong1,2,6; Duan, Xiaotao5; Cheng, Gang3; Liu, Jia1,2,4 |
| 刊名 | TALANTA
 |
| 出版日期 | 2026-02-01 |
| 卷号 | 298页码:9 |
| 关键词 | DMetFinder Drug metabolites LC-MS/MS Spectrum similarity Mass defect filter Isotope pattern |
| ISSN号 | 0039-9140 |
| DOI | 10.1016/j.talanta.2025.128918 |
| 英文摘要 | The study of drug metabolites is essential for evaluating safety and optimizing drug design. Recent classes of high-molecular-weight drugs, such as PROTACs and LYTACs, present challenges for traditional metabolite identification approaches due to their complex structures. To address these limitations, we developed Drug Metabolite Finder (DMetFinder), a novel mass spectrometry-based tool designed to enhance metabolite identification. DMetFinder employs cosine similarity algorithms to filter compounds with similar structures, minimizing the risk of overlooking metabolites with large fragment losses. It also efficiently detects multiply charged ions and incorporates isotope abundance and adduct ion scoring to refine identification accuracy. By calculating a total weighted score, DMetFinder reduces false positives associated with single-filter strategies. Experimental validation demonstrates that DMetFinder significantly improves the identification of metabolites from PROTACs, providing valuable insights for future drug development. |
| WOS关键词 | MOLECULAR NETWORKING ; DISCOVERY |
| 资助项目 | National Natural Science Foundation of China[82373827] |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:001588442900002 |
| 出版者 | ELSEVIER |
| 源URL | [http://119.78.100.183/handle/2S10ELR8/321633]  |
| 专题 | 国家级研究中心_原创新药研究全国重点实验室 |
| 通讯作者 | Duan, Xiaotao; Cheng, Gang; Liu, Jia |
| 作者单位 | 1.Univ Chinese Acad Sci, Hangzhou Inst Adv Study, Sch Pharmaceut Sci & Technol, Hangzhou 310058, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Zhejiang Chinese Med Univ, Sch Pharmaceut Sci, Hangzhou 310053, Peoples R China 4.Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai 201203, Peoples R China 5.Acad Mil Med Sci, Beijing 100850, Peoples R China 6.Chinese Acad Sci, Shanghai Inst Mat Med, State Key Lab Drug Res, Shanghai 201203, Peoples R China |
| 推荐引用方式 GB/T 7714 | Ke, Wenhao,Wang, Yingying,Zeng, Yanping,et al. DMetFinder: A novel mass spectrometry analysis tool for comprehensive drug metabolite detection[J]. TALANTA,2026,298:9. |
| APA | Ke, Wenhao.,Wang, Yingying.,Zeng, Yanping.,Hou, Haiyang.,Zhu, Dafu.,...&Liu, Jia.(2026).DMetFinder: A novel mass spectrometry analysis tool for comprehensive drug metabolite detection.TALANTA,298,9. |
| MLA | Ke, Wenhao,et al."DMetFinder: A novel mass spectrometry analysis tool for comprehensive drug metabolite detection".TALANTA 298(2026):9. |
入库方式： OAI收割
来源：上海药物研究所
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