Artificial Intelligence Models and Tools for the Assessment of Drug-Herb Interactions

Artificial intelligence (AI) has emerged as a powerful tool in medical sciences that is revolutionizing various fields of drug research. AI algorithms can analyze large-scale biological data and identify molecular targets and pathways advancing pharmacological knowledge. An especially promising area is the assessment of drug interactions. The AI analysis of large datasets, such as drugs' chemical structure, pharmacological properties, molecular pathways, and known interaction patterns, can provide mechanistic insights and identify potential associations by integrating all this complex information and returning potential risks associated with these interactions. In this context, an area where AI may prove valuable is in the assessment of the underlying mechanisms of drug interactions with natural products (i.e., herbs) that are used as dietary supplements. These products pose a challenging problem since they are complex mixtures of constituents with diverse and limited information regarding their pharmacological properties, especially their pharmacokinetic data. As the use of herbal products and supplements continues to grow, it becomes increasingly important to understand the potential interactions between them and conventional drugs and the associated adverse drug reactions. This review will discuss AI approaches and how they can be exploited in providing valuable mechanistic insights regarding the prediction of interactions between drugs and herbs, and their potential exploitation in experimental validation or clinical utilization.