Figure 1. Diagram of the chemical family-based strategy for uncovering hidden bioactive molecules and multicomponent interactions in herbal medicines.

The strategy mainly contains five steps: (1) Classification of the compounds in an herbal medicine into several chemical families. (2) Reconstruction of a new compound library based on the original herb extract. (3) Mapping the bioactivity distribution and discovering the target chemical family. (4) Evaluation of multicomponent interactions from the inter- and intra-family perspectives. (5) Exploration of the potential mechanisms by in silico molecular docking and clustering analysis.