{"id":8189,"date":"2026-04-02T13:35:39","date_gmt":"2026-04-02T13:35:39","guid":{"rendered":"https:\/\/med.virginia.edu\/pharm\/?p=8189"},"modified":"2026-07-20T18:00:36","modified_gmt":"2026-07-20T18:00:36","slug":"new-ai-technology-to-speed-drug-development","status":"publish","type":"post","link":"https:\/\/med.virginia.edu\/pharm\/2026\/04\/02\/new-ai-technology-to-speed-drug-development\/","title":{"rendered":"New AI Technology to Speed Drug Development"},"content":{"rendered":"<p><img loading=\"lazy\" decoding=\"async\" class=\"alignright wp-image-8190 size-full\" src=\"https:\/\/med.virginia.edu\/pharm\/wp-content\/uploads\/sites\/468\/2026\/04\/Nikolay-Dokholyan.jpg\" alt=\"Dr. Nikolay Dokholyan\" width=\"300\" height=\"300\" srcset=\"https:\/\/med.virginia.edu\/pharm\/wp-content\/uploads\/sites\/468\/2026\/04\/Nikolay-Dokholyan.jpg 300w, https:\/\/med.virginia.edu\/pharm\/wp-content\/uploads\/sites\/468\/2026\/04\/Nikolay-Dokholyan-150x150.jpg 150w, https:\/\/med.virginia.edu\/pharm\/wp-content\/uploads\/sites\/468\/2026\/04\/Nikolay-Dokholyan-200x200.jpg 200w, https:\/\/med.virginia.edu\/pharm\/wp-content\/uploads\/sites\/468\/2026\/04\/Nikolay-Dokholyan-100x100.jpg 100w, https:\/\/med.virginia.edu\/pharm\/wp-content\/uploads\/sites\/468\/2026\/04\/Nikolay-Dokholyan-70x70.jpg 70w\" sizes=\"(max-width: 300px) 100vw, 300px\" \/>UVA\u2019s Nikolay V. Dokholyan, PhD, 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.<\/p>\n<p>A companion tool, YuelPocket, identifies exactly where on a protein a drug can attach, while YuelBond ensures the chemical bonds in designed molecules are accurate. Together, the approach is poised to improve both how new drugs are designed and how quickly and efficiently existing drugs can be evaluated for new purposes.<\/p>\n<p>A companion tool, YuelPocket, uses graph neural networks to identify precisely where on a protein a drug should bind, even on predicted protein structures from existing tools such as AlphaFold. \u201cMost existing AI tools treat the protein as a frozen statue, but that\u2019s not how biology works. Our approach lets the protein and the drug candidate evolve together during the design process, just as they would in the body,\u201d said researcher Dr. Jian Wang. \u201cWe showed, for example, that when designing molecules for a well-known cancer-related protein called CDK2, only YuelDesign could capture the critical structural changes that happen when a drug binds.\u201d<\/p>\n<p>Read more about Dr. Dokholyan&#8217;s work <a href=\"https:\/\/news.med.virginia.edu\/research\/new-ai-approach-to-speed-drug-development\/?j=4605880&amp;sfmc_sub=194487864&amp;l=35_HTML&amp;u=70662225&amp;mid=100026982&amp;jb=1006\">here<\/a>.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>UVA\u2019s Nikolay V. Dokholyan, PhD, 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 [&hellip;]<\/p>\n","protected":false},"author":1900,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"_acf_changed":false,"inline_featured_image":false,"footnotes":"","_members_access_role":[],"_members_access_error":"","_links_to":"","_links_to_target":""},"categories":[3],"tags":[12],"class_list":["post-8189","post","type-post","status-publish","format-standard","hentry","category-news","tag-department-news"],"acf":false,"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v28.1 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>New AI Technology to Speed Drug Development - Department of Pharmacology<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/med.virginia.edu\/pharm\/2026\/04\/02\/new-ai-technology-to-speed-drug-development\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"New AI Technology to Speed Drug Development - Department of Pharmacology\" \/>\n<meta property=\"og:description\" content=\"UVA\u2019s Nikolay V. Dokholyan, PhD, 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 [&hellip;]\" \/>\n<meta property=\"og:url\" content=\"https:\/\/med.virginia.edu\/pharm\/2026\/04\/02\/new-ai-technology-to-speed-drug-development\/\" \/>\n<meta property=\"og:site_name\" content=\"Department of Pharmacology\" \/>\n<meta property=\"article:published_time\" content=\"2026-04-02T13:35:39+00:00\" \/>\n<meta property=\"article:modified_time\" content=\"2026-07-20T18:00:36+00:00\" \/>\n<meta property=\"og:image\" content=\"https:\/\/med.virginia.edu\/pharm\/wp-content\/uploads\/sites\/468\/2026\/04\/Nikolay-Dokholyan.jpg\" \/>\n\t<meta property=\"og:image:width\" content=\"300\" \/>\n\t<meta property=\"og:image:height\" content=\"300\" \/>\n\t<meta property=\"og:image:type\" content=\"image\/jpeg\" \/>\n<meta name=\"author\" content=\"clb2hg@virginia.edu\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<meta name=\"twitter:label1\" content=\"Written by\" \/>\n\t<meta name=\"twitter:data1\" content=\"clb2hg@virginia.edu\" \/>\n\t<meta name=\"twitter:label2\" content=\"Est. reading time\" \/>\n\t<meta name=\"twitter:data2\" content=\"2 minutes\" \/>\n<script type=\"application\/ld+json\" class=\"yoast-schema-graph\">{\"@context\":\"https:\\\/\\\/schema.org\",\"@graph\":[{\"@type\":\"Article\",\"@id\":\"https:\\\/\\\/med.virginia.edu\\\/pharm\\\/2026\\\/04\\\/02\\\/new-ai-technology-to-speed-drug-development\\\/#article\",\"isPartOf\":{\"@id\":\"https:\\\/\\\/med.virginia.edu\\\/pharm\\\/2026\\\/04\\\/02\\\/new-ai-technology-to-speed-drug-development\\\/\"},\"author\":{\"name\":\"clb2hg@virginia.edu\",\"@id\":\"https:\\\/\\\/med.virginia.edu\\\/pharm\\\/#\\\/schema\\\/person\\\/10c1f17990ddc546e5998f44b4511099\"},\"headline\":\"New AI Technology to Speed Drug Development\",\"datePublished\":\"2026-04-02T13:35:39+00:00\",\"dateModified\":\"2026-07-20T18:00:36+00:00\",\"mainEntityOfPage\":{\"@id\":\"https:\\\/\\\/med.virginia.edu\\\/pharm\\\/2026\\\/04\\\/02\\\/new-ai-technology-to-speed-drug-development\\\/\"},\"wordCount\":237,\"commentCount\":0,\"image\":{\"@id\":\"https:\\\/\\\/med.virginia.edu\\\/pharm\\\/2026\\\/04\\\/02\\\/new-ai-technology-to-speed-drug-development\\\/#primaryimage\"},\"thumbnailUrl\":\"https:\\\/\\\/med.virginia.edu\\\/pharm\\\/wp-content\\\/uploads\\\/sites\\\/468\\\/2026\\\/04\\\/Nikolay-Dokholyan.jpg\",\"keywords\":[\"Department News\"],\"articleSection\":[\"News\"],\"inLanguage\":\"en-US\",\"potentialAction\":[{\"@type\":\"CommentAction\",\"name\":\"Comment\",\"target\":[\"https:\\\/\\\/med.virginia.edu\\\/pharm\\\/2026\\\/04\\\/02\\\/new-ai-technology-to-speed-drug-development\\\/#respond\"]}]},{\"@type\":\"WebPage\",\"@id\":\"https:\\\/\\\/med.virginia.edu\\\/pharm\\\/2026\\\/04\\\/02\\\/new-ai-technology-to-speed-drug-development\\\/\",\"url\":\"https:\\\/\\\/med.virginia.edu\\\/pharm\\\/2026\\\/04\\\/02\\\/new-ai-technology-to-speed-drug-development\\\/\",\"name\":\"New AI Technology to Speed Drug Development - 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