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Identify drug-drug interactions via deep learning:A real world study

摘要Identifying drug-drug interactions(DDIs)is essential to prevent adverse effects from polypharmacy.Although deep learning has advanced DDI identification,the gap between powerful models and their lack of clinical application and evaluation has hindered clinical benefits.Here,we developed a Multi-Dimensional Feature Fusion model named MDFF,which integrates one-dimensional simplified molec-ular input line entry system sequence features,two-dimensional molecular graph features,and three-dimensional geometric features to enhance drug representations for predicting DDIs.MDFF was trained and validated on two DDI datasets,evaluated across three distinct scenarios,and compared with advanced DDI prediction models using accuracy,precision,recall,area under the curve,and F1 score metrics.MDFF achieved state-of-the-art performance across all metrics.Ablation experiments showed that integrating multi-dimensional drug features yielded the best results.More importantly,we obtained adverse drug reaction reports uploaded by Xiangya Hospital of Central South University from 2021 to 2023 and used MDFF to identify potential adverse DDIs.Among 12 real-world adverse drug reaction reports,the predictions of 9 reports were supported by relevant evidence.Additionally,MDFF demon-strated the ability to explain adverse DDI mechanisms,providing insights into the mechanisms behind one specific report and highlighting its potential to assist practitioners in improving medical practice.

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作者 Jingyang Li [1] Yanpeng Zhao [2] Zhenting Wang [3] Chunyue Lei [4] Lianlian Wu [5] Yixin Zhang [2] Song He [2] Xiaochen Bo [2] Jian Xiao [6] 学术成果认领
作者单位 Department of Pharmacy,Xiangya Hospital,Central South University,Changsha,410008,China [1] Academy of Military Medical Sciences,Beijing,100850,China [2] Department of Pharmacy,People's Hospital of Qingshen,Meishan,Sichuan,620460,China [3] North China University of Technology,No.5 Jinyuonzhuang Rood,Shijingshan District,Beijing,100144,China [4] Academy of Medical Engineering and Translational Medicine,Tianjin University,Tianjin,300072,China [5] Department of Pharmacy,Xiangya Hospital,Central South University,Changsha,410008,China;Institute for Rational and Safe Medication Practices,National Clinical Research Center for Geriatric Disorders,Xiangya Hospital,Central South University,Changsha,410008,China [6]
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DOI 10.1016/j.jpha.2025.101194
发布时间 2025-09-30(万方平台首次上网日期,不代表论文的发表时间)
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药物分析学报(英文版)

药物分析学报(英文版)

2025年15卷6期

1249-1263页

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