Trends in Pharmacological Sciences

November 10, 2025

Artificial intelligence in antibody–drug conjugate development

Yuxi Wang^1,3,4  ∙ Cuiyu Guo^1,2,3,4 ∙ Weimin Li^1,3 

10.1016/j.tips.2025.10.005 

Drug discovery and development is a complex, multi-stage process involving target identification and validation, lead compound discovery, mechanism of action elucidation, efficacy and toxicity evaluation, followed by clinical testing and regulatory approval. Recent breakthroughs are beginning to overcome longstanding bottlenecks across this pipeline— particularly in membrane-targeted therapies, psychedelic drugs, and RNA-based medicine discovery research—enabled by advances in cryo-EM, mass spectrometry (MS) approaches, innovative workflows such as probe-based and probe-free chemoproteomics, native MS, and progress in fluorescent RNAs and biosensors. Moreover, the increasing role of artificial intelligence in tumor-targeted antibody drug conjugates and rare disease drug discovery is transforming the field. This special issue of Trends in Pharmacological Sciences highlights these recent advances, emerging concerns, and innovative strategies poised to propel drug discovery forward. Cover image design: Yuxi Wang and Cuiyu Guo.