(Photo courtesy of Insilico Medicine)
(Photo courtesy of Insilico Medicine) In less than a month, researchers have used AlphaFold, an artificial intelligence (AI)-powered protein structure database, to design and synthesize a potential drug to treat hepatocellular carcinoma (HCC), the most common type of primary liver cancer. The researchers successfully applied AlphaFold to an end-to-end AI-powered drug discovery platform called Pharma.AI. That included a biocomputational engine, PandaOmics, and a generative chemistry engine, Chemistry42. They discovered a novel target for HCC - a previously undiscovered treatment pathway - and developed a "novel hit molecule" that could bind to that target without the aid of an experimentally determined structure. The feat was accomplished in just 30 days from target selection and after only synthesizing seven compounds. In a second round of AI-powered compound generation, researchers discovered a more potent hit molecule - although any potential drug would still need to undergo clinical trials. The study - published in Chemical Science - is led by the University of Toronto Acceleration Consortium Director Alán Aspuru-Guzik , Nobel laureate Michael Levitt and Insilico Medicine founder and CEO Alex Zhavoronkov.
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