An AI-based generate-make-test-learn cycle will provide millions of new drug discoveries

https://bio.nikkeibp.co.jp/atcl/news/p1/25/09/16/13742/

https://www.nature.com/articles/s42004-025-01640-w

Yasuhito Sakakibara, Professor of the Artificial Intelligence Laboratory, Kitasato University, has developed an artificial intelligence (AI) system that trains on data from over 12 million compounds and generates tens of millions of compound candidates with novel structures.

When it comes to drug discovery using compounds, there have been “first resources (libraries)” derived from natural products such as microorganisms and plants, and “second resources (libraries)” derived from libraries of compounds conceived and synthesized by humans. Now, attention is focused on “third resources” derived from AI-generated latent compound spaces. While the first and second resources are depleted, the synthesis of potential compounds by AI, opens up a vast new space, offering the promise of new discoveries. Until now, drug discovery has followed the Design-Make-Test-Analyze (DMTA) cycle, but the Generate-Make-Test-Learn (GMTL) cycle will become central in the future

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