Sanyin Zhang, Shengli Han, Wei Chen, Shilin Chen
• MCMC-ISW enables paradigm shift from single-to-multi-target biomimetic screening via CMC and AI-driven recognition and analysis. • Three pathways (mixed membranes, arrays, organoids) enable parallel and physiological multi-target screening. • Whole-genome pan-GPCR library provides target coverage and resource for multi-target screening and receptor-ligand studies. • Platform validates multi-target synergy of TCM formulas and accelerates hit discovery from herbal and compound libraries. • MCMC-ISW offers methodological support and tool references for complex systems and advancing multi-target drug development.