Wanted to share what I thought the interesting parts. From the university press release.
"To date, AI has been leveraged as a tool for predicting which molecules might have therapeutic potential, but this study used it to describe what researchers call “mechanism of action” (MOA) — or how drugs attack disease.
MOA studies, he says, are essential for drug development. They help scientists confirm safety, optimize dosage, make modifications to improve efficacy, and sometimes even uncover entirely new drug targets. They also help regulators determine whether or not a given drug candidate is suitable for use in humans... A thorough MOA study can take up to two years and cost around $2 million; however, using AI, his group did enterololin’s in just six months and for just $60,000.
Indeed, after his lab’s discovery of the new antibiotic, Stokes connected with colleagues at MIT’s Computer Science and Artificial Intelligence Lab (CSAIL) to see if any of their emerging machine learning platforms could help fast-track his upcoming MOA studies.
In just 100 seconds, he was given a prediction: his new drug attacked a microscopic protein complex called LolCDE, which is essential to the survival of certain bacteria.
“A lot of AI use in drug discovery has been about searching chemical space, identifying new molecules that might be active,” says Regina Barzilay, a professor in MIT’s School of Engineering and the developer of DiffDock, the AI model that made the prediction. “What we’re showing here is that AI can also provide mechanistic explanations, which are critical for moving a molecule through the development pipeline.”
KLK2019•1h ago
https://www.nature.com/articles/s41564-025-02142-0
Wanted to share what I thought the interesting parts. From the university press release.
"To date, AI has been leveraged as a tool for predicting which molecules might have therapeutic potential, but this study used it to describe what researchers call “mechanism of action” (MOA) — or how drugs attack disease.
MOA studies, he says, are essential for drug development. They help scientists confirm safety, optimize dosage, make modifications to improve efficacy, and sometimes even uncover entirely new drug targets. They also help regulators determine whether or not a given drug candidate is suitable for use in humans... A thorough MOA study can take up to two years and cost around $2 million; however, using AI, his group did enterololin’s in just six months and for just $60,000.
Indeed, after his lab’s discovery of the new antibiotic, Stokes connected with colleagues at MIT’s Computer Science and Artificial Intelligence Lab (CSAIL) to see if any of their emerging machine learning platforms could help fast-track his upcoming MOA studies.
In just 100 seconds, he was given a prediction: his new drug attacked a microscopic protein complex called LolCDE, which is essential to the survival of certain bacteria.
“A lot of AI use in drug discovery has been about searching chemical space, identifying new molecules that might be active,” says Regina Barzilay, a professor in MIT’s School of Engineering and the developer of DiffDock, the AI model that made the prediction. “What we’re showing here is that AI can also provide mechanistic explanations, which are critical for moving a molecule through the development pipeline.”