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Performance evaluation and application value of large language models in the prediction of drug-drug interactions
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Man-yu YAN1, 2, Jia-an QIN2, *, Dan YAN2, *
Acta Pharmaceutica Sinica | 2025, 60(7) : 2122 - 2131
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Acta Pharmaceutica Sinica | 2025, 60(7): 2122-2131
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Performance evaluation and application value of large language models in the prediction of drug-drug interactions
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Man-yu YAN1, 2, Jia-an QIN2, *, Dan YAN2, *
Affiliations
  • 1College of Pharmacy, Chengdu University of Traditional Chinese Medicine, Chengdu 611137, China
  • 2Beijing Institute of Clinical Pharmacy, Beijing Friendship Hospital, Capital Medical University, Beijing 100050, China
Published: 2025-07-12 doi: 10.16438/j.0513-4870.2025-0590
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With the rapid development of artificial intelligence technology, the application of large language model (LLM) in the field of biomedical and clinical applications has gradually deepened. Drug-drug interaction (DDI) prediction is a kind of safety study with complex characteristics in drug development and use, and traditional methods rely on experimental validation or rule-based computational models, which are time-consuming and lagging in updating. Big language models provide a new paradigm for drug interaction prediction through semantic modeling and integrating knowledge-based reasoning on polymorphic data. In this paper, we systematically review the technical progress, application cases and technical difficulties of deep learning and big language modeling in DDI prediction. Based on the performance of five mainstream big language models, namely ChatGPT-4, DouBao, ERNIE Bot, Kimi Chat, and DeepSeek-R1, in the verifiable drug combination DDI analysis task, we explore the value of the application of big language models in drug interaction prediction and provide an outlook on the future development trend, and system development, individualized prediction optimization, and standardized system development, individualized prediction optimization, and the construction of a standardized DDI prediction framework, with a view to promoting the translation process of LLM from the laboratory to the clinic.

large language model  /  drug-drug interaction  /  drug-drug interaction prediction  /  combination medication  /  artificial intelligence
颜漫宇, 秦家安, 鄢丹. 大语言模型在药物相互作用预测中的应用及研究进展. 药学学报, 2025 , 60 (7) : 2122 -2131 . DOI: 10.16438/j.0513-4870.2025-0590
Man-yu YAN, Jia-an QIN, Dan YAN. Performance evaluation and application value of large language models in the prediction of drug-drug interactions[J]. Acta Pharmaceutica Sinica, 2025 , 60 (7) : 2122 -2131 . DOI: 10.16438/j.0513-4870.2025-0590
Year 2025 volume 60 Issue 7
297
139
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doi: 10.16438/j.0513-4870.2025-0590
  • Receive Date:2025-05-25
  • Online Date:2026-09-20
  • Published:2025-07-12
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  • Received:2025-05-25
  • Revised:2025-06-16
Affiliations
    1College of Pharmacy, Chengdu University of Traditional Chinese Medicine, Chengdu 611137, China
    2Beijing Institute of Clinical Pharmacy, Beijing Friendship Hospital, Capital Medical University, Beijing 100050, China
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小菇科 Mycenaceae 2 12 5.74 丝盖伞属 Inocybe 5 2.39
多孔菌科 Polyporaceae 8 14 6.70 蜡蘑属 Laccaria 5 2.39
红菇科 Russulaceae 3 23 11.00 小皮伞属 Marasmius 6 2.87
小菇属 Mycena 11 5.26
光柄菇属 Pluteus 5 2.39
红菇属 Russula 17 8.13
栓菌属 Trametes 5 2.39
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