{"id":131912,"date":"2021-12-07T07:22:18","date_gmt":"2021-12-07T15:22:18","guid":{"rendered":"https:\/\/lifeboat.com\/blog\/2021\/12\/a-deep-learning-model-rapidly-predicts-the-3d-shapes-of-drug-like-molecules"},"modified":"2021-12-07T07:22:18","modified_gmt":"2021-12-07T15:22:18","slug":"a-deep-learning-model-rapidly-predicts-the-3d-shapes-of-drug-like-molecules","status":"publish","type":"post","link":"https:\/\/lifeboat.com\/blog\/2021\/12\/a-deep-learning-model-rapidly-predicts-the-3d-shapes-of-drug-like-molecules","title":{"rendered":"A deep learning model rapidly predicts the 3D shapes of drug-like molecules"},"content":{"rendered":"<p><a class=\"aligncenter blog-photo\" href=\"https:\/\/lifeboat.com\/blog.images\/a-deep-learning-model-rapidly-predicts-the-3d-shapes-of-drug-like-molecules.jpg\"><\/a><\/p>\n<p>In their quest to discover effective new medicines, scientists search for drug-like molecules that can attach to disease-causing proteins and change their functionality. It is crucial that they know the 3D shape of a molecule to understand how it will attach to specific surfaces of the protein.<\/p>\n<p>But a <a href=\"https:\/\/phys.org\/tags\/single+molecule\/\" rel=\"tag\" class=\"\">single molecule<\/a> can fold in thousands of different ways, so solving that puzzle experimentally is a time consuming and expensive process akin to searching for a needle in a molecular haystack.<\/p>\n<p>MIT researchers are using machine learning to streamline this complex task. They have created a <a href=\"https:\/\/phys.org\/tags\/deep+learning+model\/\" rel=\"tag\" class=\"\">deep learning model<\/a> that predicts the 3D shapes of a molecule solely based on a graph in 2D of its molecular structure. Molecules are typically represented as small graphs.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>In their quest to discover effective new medicines, scientists search for drug-like molecules that can attach to disease-causing proteins and change their functionality. It is crucial that they know the 3D shape of a molecule to understand how it will attach to specific surfaces of the protein. But a single molecule can fold in thousands [\u2026]<\/p>\n","protected":false},"author":396,"featured_media":0,"comment_status":"open","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[11,6],"tags":[],"class_list":["post-131912","post","type-post","status-publish","format-standard","hentry","category-biotech-medical","category-robotics-ai"],"_links":{"self":[{"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/posts\/131912","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/users\/396"}],"replies":[{"embeddable":true,"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/comments?post=131912"}],"version-history":[{"count":0,"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/posts\/131912\/revisions"}],"wp:attachment":[{"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/media?parent=131912"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/categories?post=131912"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/lifeboat.com\/blog\/wp-json\/wp\/v2\/tags?post=131912"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}