Explainable Artificial Intelligence in the Field of Drug Research.

Journal: Drug design, development and therapy
Published Date: May 29, 2025

Abstract

In recent years, the widespread use of artificial intelligence (AI) and big data technologies in drug research has significantly accelerated the drug development process. However, their black-box nature makes it challenging to evaluate their effectiveness and safety. The interpretability of models has become a key issue in the application of AI in the drug development. In this paper, a bibliometric approach has been adopted to systematically analyze the application of Explainable Artificial Intelligence (XAI) techniques in drug research, with an in-depth discussion of the developmental trends, geographical distribution, journal preferences, major contributors, and research hotspots. In addition, the research results of XAI are summarized in the three directions of chemical, biological, and traditional Chinese medicine, and the future research directions and development trends are envisioned in order to promote the in-depth application of XAI technology in drug discovery and continuous innovation.

Authors

  • Qingyao Ding
    Faculty of Medical Devices, Shenyang Pharmaceutical University, Shenyang, Liaoning Province, People's Republic of China.
  • Rufan Yao
    Faculty of Medical Devices, Shenyang Pharmaceutical University, Shenyang, Liaoning Province, People's Republic of China.
  • Yue Bai
    Faculty of Medical Devices, Shenyang Pharmaceutical University, Shenyang, Liaoning Province, People's Republic of China.
  • Limu Da
    Faculty of Medical Devices, Shenyang Pharmaceutical University, Shenyang, Liaoning Province, People's Republic of China.
  • Yujiang Wang
    CNNP Lab, Interdisciplinary Computing and Complex BioSystems Group, School of Computing, Newcastle University, Newcastle upon Tyne, United Kingdom.
  • Rongwu Xiang
    College of Medical Devices, Shenyang Pharmaceutical University, 103 Wenhua Road, Shenyang 110016, China.
  • Xiwei Jiang
    College of Medical Devices, Shenyang Pharmaceutical University, 103 Wenhua Road, Shenyang 110016, China.
  • Fei Zhai
    College of Medical Devices, Shenyang Pharmaceutical University, 103 Wenhua Road, Shenyang 110016, China.

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