Henry Sutanto, Deasy Fetarayani
This perspective examines how artificial intelligence (AI) is transforming small-molecule development for precision cancer immunomodulation therapy. It outlines AI-driven approaches for de novo design, virtual screening, multi-parameter optimization, and ADMET prediction, targeting immune checkpoints, tumor microenvironment modulation, antigen presentation, and metabolic pathways. The article highlights patient stratification, multi-omics integration, digital twin simulations, translational challenges, and future directions, underscoring AI's potential to deliver effective, personalized immunomodulatory therapeutics.