MDLinxScientists Build on Artificial Intelligence to Create Next-generation Gastric Acid Treatment

An enhanced compound is the result of the researchers working with the AI.

In a study published in Communications Biology, researchers at Nagoya University, in collaboration with Intage Healthcare Corporation and the SPring-8 radiation facility, have harnessed artificial intelligence to design a novel compound for gastric acid inhibition by focusing on the steric structure of the gastric proton pump. This innovative approach reveals a potential breakthrough in pharmaceutical development, demonstrating the power of AI-human collaboration.

Key Points

• Stomach acid imbalance can lead to discomfort and severe conditions; gastric acid suppressants are commonly used for relief.
• The research group analyzed the gastric proton pump using “Deep Quartet,” an AI-driven drug discovery platform.
• More than 100 candidate compounds were generated, with the sixth compound (DQ-06) exhibiting 10 times stronger binding than existing reference compounds.
• Cryo-electron microscopy revealed insights into the binding mechanism, leading to the synthesis of DQ-18 with even higher binding affinity.
• The study highlights the synergy between AI and human expertise in drug discovery, emphasizing the need for both for optimal results.

I was skeptical when I saw some of the strange chemical structures, including DQ-02 (the second one they tested) and related ones. But we suspected there must be a reason AI suggests such strange chemicals. We noticed that the first had a narrow binding site compared to the second, so we realized that AI was quite ‘honest’ in its approach, designing for the given binding site, which is flexible.
— Kazuhiro Abe, Graduate School of Pharmaceutical Sciences at Nagoya University

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