{"id":5299,"date":"2019-11-12T09:41:00","date_gmt":"2019-11-12T09:41:00","guid":{"rendered":"https:\/\/www.blopig.com\/blog\/?p=5299"},"modified":"2019-11-12T09:41:53","modified_gmt":"2019-11-12T09:41:53","slug":"recent-paper-on-de-novo-small-molecule-design-using-deep-learning","status":"publish","type":"post","link":"https:\/\/www.blopig.com\/blog\/2019\/11\/recent-paper-on-de-novo-small-molecule-design-using-deep-learning\/","title":{"rendered":"de novo Small Molecule Design using Deep Learning"},"content":{"rendered":"\n<p>This is\nan interesting paper by Zhavoronkov, <em>et al.<\/em> that recently got published\nin Nature Biotechnology as a brief communication: <a href=\"https:\/\/www.nature.com\/articles\/s41587-019-0224-x\">https:\/\/www.nature.com\/articles\/s41587-019-0224-x<\/a>.\nThe paper describes a new deep generative model called generative tensorial\nreinforcement learning (GENTRL), which enables optimization for synthetic feasibility,\nnovelty, and biological activity. In this work, authors have deigned, synthesized,\nand experimentally validated molecules targeting discoidin domain receptor 1\n(DDR1) in less than two months. The code for GENTRL is available here: <a href=\"https:\/\/github.com\/insilicomedicine\/gentrl\">https:\/\/github.com\/insilicomedicine\/gentrl<\/a>. <\/p>\n\n\n\n<p>Reference:\nZhavoronkov, A. <em>et al.<\/em> Deep learning enables rapid identification of\npotent DDR1 kinase inhibitors. <em>Nature Biotechnology<\/em> <strong>2019<\/strong>, 37,\n1038-1040. <\/p>\n","protected":false},"excerpt":{"rendered":"<p>This is an interesting paper by Zhavoronkov, et al. that recently got published in Nature Biotechnology as a brief communication: https:\/\/www.nature.com\/articles\/s41587-019-0224-x. The paper describes a new deep generative model called generative tensorial reinforcement learning (GENTRL), which enables optimization for synthetic feasibility, novelty, and biological activity. In this work, authors have deigned, synthesized, and experimentally validated [&hellip;]<\/p>\n","protected":false},"author":63,"featured_media":0,"comment_status":"closed","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"nf_dc_page":"","wikipediapreview_detectlinks":true,"_monsterinsights_skip_tracking":false,"_monsterinsights_sitenote_active":false,"_monsterinsights_sitenote_note":"","_monsterinsights_sitenote_category":0,"ngg_post_thumbnail":0,"_jetpack_memberships_contains_paid_content":false,"footnotes":""},"categories":[189,201],"tags":[],"ppma_author":[494],"class_list":["post-5299","post","type-post","status-publish","format-standard","hentry","category-machine-learning","category-small-molecules"],"jetpack_featured_media_url":"","jetpack_sharing_enabled":true,"authors":[{"term_id":494,"user_id":63,"is_guest":0,"slug":"an","display_name":"An Goto","avatar_url":"https:\/\/secure.gravatar.com\/avatar\/fa2cef36889bddc3093900adbfca8e73fbb9b9340436d143d7ae087cbffa1f3c?s=96&d=mm&r=g","0":null,"1":"","2":"","3":"","4":"","5":"","6":"","7":"","8":""}],"_links":{"self":[{"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/posts\/5299","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/users\/63"}],"replies":[{"embeddable":true,"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/comments?post=5299"}],"version-history":[{"count":2,"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/posts\/5299\/revisions"}],"predecessor-version":[{"id":5301,"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/posts\/5299\/revisions\/5301"}],"wp:attachment":[{"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/media?parent=5299"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/categories?post=5299"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/tags?post=5299"},{"taxonomy":"author","embeddable":true,"href":"https:\/\/www.blopig.com\/blog\/wp-json\/wp\/v2\/ppma_author?post=5299"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}