AI diffusion models tailor drug molecules to custom-fit protein targets, speeding drug development and evaluation‎

University of Virginia School of Medicine scientists have developed a bold new approach to drug development and discovery that could dramatically accelerate the creation of new medicines. UVA's Nikolay V. Dokholyan, Ph.D., and colleagues have developed a suite of artificial intelligence-powered tools, called YuelDesign, YuelPocket and YuelBond, that work together to transform how new drugs are created. The centerpiece, YuelDesign, uses a cutting-edge form of AI called diffusion models to design new drug molecules tailored to fit their protein targets exactly, even accounting for the way proteins flex and shift shape during binding.