A focus on harnessing big data and artificial intelligence: revolutionizing drug discovery from traditional Chinese medicine sources

Mingyu Li and Jian Zhang

Chem. Sci., 2023, 14, 10628
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AI empowering traditional Chinese medicine?

Zhilin Song, Guanxing Chen and Calvin Yu-Chian Chen

Chem. Sci., 2024, 15, 16844
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Meta-MolNet: A Cross-Domain Benchmark for Few Examples Drug Discovery

Qiujie Lv, Guanxing Chen, Ziduo Yang, Weihe Zhong and Calvin Yu-Chian Chen

IEEE Trans. Neural Netw. Learning Syst., 2025, 36, 4849
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Artificial intelligence in traditional Chinese medicine: advances in multi-metabolite multi-target interaction modeling

Yu Li, Xiangjun Liu, Jingwen Zhou, Fengjiao Li, Yuting Wang and Qingzhong Liu

Front. Pharmacol., 2025, 16
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Drug innovation via integration of traditional Chinese and Western medicine

Zhineng Li, Le Yang, Ling Kong, Hui Sun, Ye Sun, Xiangmei Chen, Fengting Yin, Guangli Yan and Xijun Wang

Sci Tradit Chin Med, 2025, 3, 97
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AI-driven multi-scale target analysis of traditional Chinese medicine: From the pharmacological effects of single compounds to the synergistic mechanisms of formulae

Liang Hong, Muyao Teng, Min He, Jing Zhao and Shaoping Li

Journal of Advanced Research, 2026
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Advancements in feature selection and extraction methods for text mining: a review

Lama Ayash, Abdulmohsen Algarni and Omar Alqahtani

Discov Appl Sci, 2025, 7
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Exploring artificial intelligence approaches for predicting synergistic effects of active compounds in traditional Chinese medicine based on molecular compatibility theory

Yiwen Wang, Tong Wu, Xingyu Li, Qilan Xu, Heshui Yu, Shixin Cen, Yi Wang and Zheng Li

Chinese Journal of Natural Medicines, 2025, 23, 1409
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Nature meets machine: the AI renaissance in natural product drug discovery

Rajesh Muthuraj and Jaikanth Chandrasekaran

Nat. Prod. Bioprospect., 2026, 16
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Accurate prediction of essential proteins using ensemble machine learning

Dezhi 德志 Lu 鲁, Hao 淏 Wu 吴, Yutong 俞彤 Hou 侯, Yuncheng 云成 Wu 吴, Yuanyuan 媛媛 Liu 刘 and Jinwu 金武 Wang 王

Chinese Phys. B, 2025, 34, 018901
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Rethinking network analysis in ethnopharmacology: a multi-omics and AI roadmap to overcome conceptual and methodological biases

Xuewen Diao, Hao Zhang, Shiqi Wang, Zulong Wang and Qi Zhang

Front. Pharmacol., 2026, 17
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Integrated bioinformatics analysis identifies CHAD association with osteoporosis and in vitro chondrogenic effects of Wogonin

Keng-Fu Lan, Wei-Hsiang Su, Yongjin Zhong, Yan Wu, Siqi Ye, Dan He, Yancheng Lai, Charles C. N. Wang and Anchun Mo

Sci Rep, 2025, 15
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Classification method of traditional Chinese medicine compound decoction duration based on multi-dimensional feature weighted fusion

Zhibiao Li, Huayong Zhao, Genhua Zhu, Jianqiang Du, Zhenfeng Wu, Zhicheng Jiang and Yiwen Li

Computer Methods in Biomechanics and Biomedical Engineering, 2025, 28, 867
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Huangqin decoction disrupts energy metabolism of Trichophyton rubrum, with isocitrate lyase as a potential target

Suqing Yang, Yican He, Youjin Ge, Baode Shen and Chengying Shen

Sci Rep, 2026, 16
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Exploring the role of topological descriptors to predict physicochemical properties of anti-HIV drugs by using supervised machine learning algorithms

Wakeel Ahmed, Shahid Zaman, Eizzah Asif, Kashif Ali, Emad E. Mahmoud and Mamo Abebe Asheboss

BMC Chemistry, 2024, 18
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Development and application of artificial intelligence in traditional Chinese medicine research and development

Anxin Wang, Qiaoxian Luo, Xiaotian Tan, Yixin Yao, Xuebo Peng, Hua Luo and Yuanjia Hu

Chin Med, 2026, 21
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Quantifying compatibility mechanisms in traditional Chinese medicine with interpretable graph neural networks

Jingqi Zeng and Xiaobin Jia

Journal of Pharmaceutical Analysis, 2025, 15, 101342
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Emerging opportunities of using large language models for translation between drug molecules and indications

David Oniani, Jordan Hilsman, Chengxi Zang, Junmei Wang, Lianjin Cai, Jan Zawala and Yanshan Wang

Sci Rep, 2024, 14
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TCMKD: From ancient wisdom to modern insights-A comprehensive platform for traditional Chinese medicine knowledge discovery

Wenke Xiao, Mengqing Zhang, Danni Zhao, Fanbo Meng, Qiang Tang, Lianjiang Hu, Hongguo Chen, Yixi Xu, Qianqian Tian, Mingrui Li, Guiyang Zhang, Liang Leng, Shilin Chen, Chi Song and Wei Chen

Journal of Pharmaceutical Analysis, 2025, 15, 101297
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Integrated machine learning and deep learning-based virtual screening framework identifies novel natural GSK-3β inhibitors for Alzheimer’s disease

Ya Zhou, Ben-Rong Mu, Xing-Yi Chen, Li Liu, Qing-Lin Wu, Mei-Hong Lu and Feng-Ling Qiao

J Comput Aided Mol Des, 2025, 39
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Identification of natural product-based drug combination (NPDC) using artificial intelligence

Tianle Niu, Yimiao Zhu, Minjie Mou, Tingting Fu, Hao Yang, Huaicheng Sun, Yuxuan Liu, Feng Zhu, Yang Zhang and Yanxing Liu

Chinese Journal of Natural Medicines, 2025, 23, 1377
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Artificial intelligence-driven metabolic engineering is applied to the development of active ingredients in Traditional Chinese Medicine

Guoqi Zhang, Juan Wang, Z. Shi, A.H. Hashash and Z.H. Khan

BIO Web Conf., 2025, 174, 03013
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Overview and limitations of database in global traditional medicines: A narrative review

Xiao-lan Li, Jian-qing Zhang, Xuan-jing Shen, Yu Zhang and De-an Guo

Acta Pharmacol Sin, 2025, 46, 235
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Natural product databases for drug discovery: Features and applications

Tao Zeng, Jiahao Li and Ruibo Wu

Pharmaceutical Science Advances, 2024, 2, 100050
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Artificial intelligence in Traditional Chinese Medicine: systematic insights from data mining, large language models, and multimodal fusion

Luan Yin, Xinyun Xue, Shanshan Pan, Xuesong Liu, Yuan Zhou, Lutfun Nahar, Yong Chen, Jiahui Zhao, Su Zeng and Tengfei Xu

Acta Materia Medica, 2025, 4
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Optimization of potential targets for antidepressant Chinese medicines: AI and multi-omics methods

Chaofang Lei, Zhigang Chen, Chongyang Ma, Le Xie, Dahua Wu, Jianbei Chen and Jiaxu Chen

Chin Med, 2026, 21
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InterPAD is a database of drug-drug interaction between phytochemicals and anticancer drugs

Aili Zhang, Xueni Sun, Qibiao Wu, Haiyang Jiang, Lihui Xu, Quan Gao, Zijing Yang, Sisi Zhu and Xinbing Sui

Sci Rep, 2025, 15
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Domain-knowledge enabled ensemble learning of 5-formylcytosine (f5C) modification sites

Jiaming Huang, Xuan Wang, Rong Xia, Dongqing Yang, Jian Liu, Qi Lv, Xiaoxuan Yu, Jia Meng, Kunqi Chen, Bowen Song and Yue Wang

Computational and Structural Biotechnology Journal, 2024, 23, 3175
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Artificial intelligence in traditional Chinese medicine: from systems biological mechanism discovery, real-world clinical evidence inference to personalized clinical decision support

Dengying Yan, Qiguang Zheng, Kai Chang, Rui Hua, Yiming Liu, Jingyan Xue, Zixin Shu, Yunhui Hu, Pengcheng Yang, Yu Wei, Jidong Lang, Haibin Yu, Xiaodong Li, Runshun Zhang, Wenjia Wang, Baoyan Liu and Xuezhong Zhou

Chinese Journal of Natural Medicines, 2025, 23, 1310
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Multi-scale multi-object semi-supervised consistency learning for ultrasound image segmentation

Saidi Guo, Zhaoshan Liu, Ziduo Yang, Chau Hung Lee, Qiujie Lv and Lei Shen

Neural Networks, 2025, 184, 107095
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DeepCheck: multitask learning aids in assessing microbial genome quality

Guo Wei, Nannan Wu, Kunyang Zhao, Sihai Yang, Long Wang and Yan Liu

Briefings in Bioinformatics, 2024, 25
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MSAT: a FAERS-informed heterogeneous graph neural network for pharmacovigilance prediction of Chinese materia medica–associated adverse drug reactions

Bowen Shi, Xiaojie Li, Jinghao Fang, Jisheng Chen and Jin Yang

Front. Pharmacol., 2026, 17
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Bridging Realms: Artificial Intelligence Integrates Omics, Generative Models, and Traditional Medicine for Anticancer Drug Innovation

Jun Li, Yang Li and Tian Xie

Journal of Pharmaceutical Analysis, 2026, 101630
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Advancing the modernization of traditional Chinese medicine through artificial intelligence and multimodal data integration

Pengfei Guo, Mengmeng Jiang, Shengquan Hu, Qianqian Jiang, Limin Li, Junhong Wu, Yucui Ma and Zhengzhi Wu

Chin Med, 2026, 21
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Comparative analysis of Chinese classical prescriptions and global traditional polyherbal formulations: insights from the database of global polyherbal formulation (GPFD)

Hongguo Chen, Zhaoyu Liu, Yupeng Du, Xiangxiao Meng, Liangliang Xue, Xiang Sun, Zhuangyuan Xie, Liping Chen, Fan Li, Ruolan Du, Jingwei Zhou, Ting Wang, Liang Leng and Shengpeng Wang

Chin Med, 2025, 20
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cidalsDB: an AI-empowered platform for anti-pathogen therapeutics research

Emna Harigua-Souiai, Ons Masmoudi, Samer Makni, Rafeh Oualha, Yosser Z. Abdelkrim, Sara Hamdi, Oussama Souiai and Ikram Guizani

J Cheminform, 2024, 16
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AI drug discovery tools and analysis technology: New methods aid in studying the compatibility of Traditional Chinese Medicine

Qiwu Jiang, Suhan Yang, Shan He and Fei Li

Pharmacological Research - Modern Chinese Medicine, 2025, 14, 100566
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Systems Theory-Driven Framework for AI Integration into the Holistic Material Basis Research of Traditional Chinese Medicine

Jingqi Zeng and Xiaobin Jia

Engineering, 2024, 40, 28
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TCM-navigator, a deep learning-based workflow for generation and evaluation of traditional Chinese medicine-like compounds for drug development

Feiying Chen, Victor Jun Yu Lim, Mingyu Li and Hao Fan

Briefings in Bioinformatics, 2025, 26
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Rethinking Nature’s Pharmacy: AI Era and Natural Product Drug Discovery

Yipaerguli Paerhati, Alifeiye Aikebaier, Dilihuma Dilimulati, Alhar Baishan, Nazhakaiti Yusufujiang, Xiaoxiao Qiu, Yilixiati Wusiman and Wenting Zhou

Pharmaceuticals, 2026, 19, 301
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