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Accelerating drug discovery with machine learning and AI

Published on January 31, 2022 Reviewed on May 19, 2024   38 min

Other Talks in the Series: Periodic Reports: Advances in Clinical Interventions and Research Platforms

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0:00
Hello, everyone. My name is Olexandr Isayev. I'm an assistant professor at the Department of Chemistry at Carnegie Mellon University. Today's topic of my talk is accelerating drug discovery with machine learning and AI.
0:16
So, when you ask a layperson, can you imagine a chemist? What most people will typically mention as scientists doing some experiments, explosions, mixing colorful liquids, and making fumes out there. However, modern labs are actually quite advanced. You see a lot of digital equipment and things like that, but these traditional kinds of chemistry have also been advanced and supported via an array of computational and theoretical methods. In particular, in my lab, we don't have any lab equipment. Our offices who looks like a normal office and therefore, in fact, the science what we do runs on the world's largest supercomputers because we do a simulation of chemical processes and materials. The key advantage for all of this is this little chip called GPU: graphical processing unit. Those chips are widely used to play games, but also those chips are what's behind the current machine learning and AI revolution that is happening in the industry, and many sciences, and it's transforming the way many sciences are done, currently.
1:38
So, here's a little example from the news. When the president of the Royal Society of Chemistry took his job, he predicted that in 15-years-time, no chemists will be doing an experiment at the bench without modeling first. Therefore, appreciation of this computational modeling aspect of chemistry is growing. Now, there is more in news from, again, The Royal Society of Chemistry or American Chemical Society Chemistry Engineering News. They show you the importance of these technologies, for example, "wanted synthetic chemists (humans need not apply)", or "the rise of the smartish machines." But I'd like to motivate this talk with this actually thought-provoking quote by Derek Lowe. Derek Lowe is a pharmaceutical industry veteran who writes a blog in the Pipeline for the Science Translational Medicine. What Derek said is interesting. "It is not that machines are going to replace chemists. It is that the chemists who use machines will replace those that do not." I think this is a very interesting quote and it certainly motivates our work, and I think that would be a good motivation for this talk.

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