Traditional Chinese Medicine (TCM), with its unique theoretical system and rich clinical practice experience, serves as a crucial treasure trove for innovative drug discovery. However, the complexity of TCM components and the ambiguity of their action targets have long hindered the modernization of TCM and the translational application of its active ingredients. In recent years, the rapid advancement of interdisciplinary technologies, represented by artificial intelligence, bioinformatics, structural biology, and chemical biology, has provided powerful tools to overcome these bottlenecks, ushering in a new era of intelligent TCM research and target-oriented drug development.
This special issue is closely aligned with the philosophy of Targetome, the world’s first interdisciplinary journal focusing on drug targets. It aims to gather cutting-edge research achievements at the intersection of TCM, AI, and biomedical sciences, with a focus on the following three core directions for submissions.

Scope of Submission

1. Development of AI-driven new technologies for target discovery in diverse scenarios

New AI technologies for target discovery from clinical samples (e.g., target screening based on clinical big data, construction of predictive models for disease-related targets, etc.); 

New AI technologies for target discovery from endogenous metabolites (e.g., identification of metabolite-regulated targets via integration of metabolomics and AI, development of tools for analyzing metabolite-target interaction mechanisms, etc.); 

New AI technologies for TCM target discovery (e.g., AI-based prediction of targets for TCM monomers or compound prescriptions, construction of virtual screening platforms for TCM active component-target matching, etc.); 

Development of databases, analytical tools, and technological innovations supporting intelligent target discovery in the above scenarios. 

2. Discovery and validation of targets for TCM active components

Identification of key action targets of TCM monomers and compound prescriptions; 

Elucidation of target binding mechanisms (e.g., molecular docking, surface plasmon resonance (SPR) analysis for component-target interactions, etc.); 

Validation of in vitro and in vivo biological effects of TCM active components on their targets, as well as functional evaluation of target-mediated therapeutic efficacy.

3. Structural modification and drug development of TCM active components

Structural optimization of TCM active ingredients based on target information (e.g., modifying active groups to enhance target binding affinity and reduce off-target effects); 

Design and discovery of TCM-derived innovative drugs (e.g., development of small-molecule drugs or biological agents based on TCM active component scaffolds); 

Translational research and preclinical/clinical exploration of TCM-based targeted drugs (e.g., evaluation of pharmacokinetics, safety, and efficacy in preclinical models, or early-phase clinical trials). 

Guest Editors

Prof. Jinjian Lu, Institute of Chinese Medical Sciences, University of Macau, China
Prof. Hao Zhang, Institute of Interdisciplinary Integrative Medicine Research, Shanghai University of Traditional Chinese Medicine, China

Deadline

The deadline for manuscript submissions is June 30, 2026, but we can accommodate extensions on a case-by-case basis. All papers will be published as open-access articles upon acceptance.

Submission Instructions

Please submit the full manuscript to Targetome via our Online Submission System. Additionally, please choose a topic of this special issue when submitting and mention it in your cover letter. For further inquiries, please contact Guest Editors:

Prof. Jinjian Lu (jinjianlu@um.edu.mo)
Prof. Hao Zhang (zhanghao@shutcm.edu.cn)