UVA scientists develop AI tools to accelerate new drug discovery
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University of Virginia scientists have developed AI tools to accelerate new drug discovery, transforming how new medicines are created. The tools, called YuelDesign, YuelPocket, and YuelBond, use artificial intelligence to design new drug molecules and identify where on a protein a drug can attach.
University of Virginia School of Medicine scientists have developed a new approach to drug development. They created AI-powered tools, YuelDesign, YuelPocket, and YuelBond, to design new drug molecules and identify where on a protein a drug can attach. YuelDesign uses diffusion models to design molecules tailored to fit protein targets. YuelPocket identifies where on a protein a drug can attach, and YuelBond ensures chemical bonds are accurate. This approach could improve drug design and evaluation. The tools address the difficulty of predicting how molecules interact with targets in the body.
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