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<p>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.</p>

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

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2025年10月1日

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  • Henry Sutanto,
  • Deasy Fetarayani

摘要

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.