Integrating artificial intelligence into small molecule development for precision cancer immunomodulation therapy

Henry Sutanto; Deasy Fetarayani

doi:10.1038/s44386-025-00029-y

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Integrating artificial intelligence into small molecule development for precision cancer immunomodulation therapy

Henry Sutanto, Deasy Fetarayani

npj Drug Discovery2025doi:10.1038/s44386-025-00029-y

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Abstract

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.

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Henry Sutanto#1 Deasy Fetarayani#2

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Integrating artificial intelligence into small molecule development for precision cancer immunomodulation therapy

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