Applications of Artificial Intelligence in the Molecular Mechanisms Research of Traditional Chinese Medicine Formulas

Traditional Chinese Medicine Formula (TCMF) is one of key pillar of Chinese medical practice, integrating the medical knowledge and practices of the Han Chinese and various ethnic minorities, and offering profound insights into health and disease. Central to TCMF is the holistic approach, embodied in theory herbal compatibility, which is distilled from centuries of clinical experience and developed into a comprehensive knowledge system. Guided by this system, Chinese herbal medicines used in treatments exhibit complex characteristics, involving multiple components, multiple targets, and multiple pathways, and thus posing significant challenges for the molecular mechanism research of TCMFs. Recent advancements in Artificial Intelligence (AI) are transforming TCM research, which has hold great potential to revolutionize research on the molecular mechanisms of TCMFs. This review seeks to explore the applications of AI in elucidating the molecular mechanisms of TCMFs. Specifically, it describes how AI contributes to compound ADME prediction, molecular target identification, compound and target synergy recognition, pharmacological mechanisms exploration, and herbal formula optimization for TCMFs. Additionally, the review discusses the challenges and opportunities of AI associated molecular mechanism research of TCMFs, fostering the modernization and globalization of Traditional Chinese Medicine (TCM).