The journal npj Drug Discovery (Nature Publishing Group) published a perspective article on October 1, 2025, on the application of AI in the creation of small molecules for cancer immunotherapy. The authors describe how AI tools are radically changing the entire development pipeline. Instead of traditional compound screening, generative models are used for "de-novo" design—creating entirely new molecules with specified properties from scratch. Virtual screening technologies allow for the rapid filtering of millions of candidates in simulations, saving time and resources. Additionally, AI assists in multi-parameter optimization, finding a balance between a drugs efficacy and its toxicity. The article also discusses advanced concepts such as the use of patient "digital twins" to predict individual responses to therapy. The review positions AI as a key technology for the transition to personalized and more effective oncology.
Nature: How AI Is Revolutionizing Drug Development for Cancer Immunotherapy
