Integrating mass spectrometry and systems biology for the modernization of natural medicines: From deciphering chemical complexity to holistic efficacy assessment

Abstract The modernization of natural medicines research is defined by a systemic paradigm shift. This evolution is prominently exemplified by traditional Chinese medicine (TCM), where the integration of advanced technologies enables a move from single‐marker analysis to holistic quality control through comprehensive chemical and biological profiling. The mechanistic study of natural medicines, particularly complex TCM formulas, now explores both discrete molecular targets and overarching systemic mechanisms, such as metabolic restoration and host–microbiota crosstalk. Artificial intelligence further accelerates the study of natural medicines by modeling complex pharmacological networks. Despite shared challenges in standardization and validation, this integrated approach is decisively advancing the field of natural medicines, with TCM at the forefront, into an era of precision and scientifically grounded innovation for future drug discovery.