{"id":44,"date":"2020-02-10T10:10:42","date_gmt":"2020-02-10T10:10:42","guid":{"rendered":"https:\/\/www.boltzmannmaps.com\/blog\/?page_id=44"},"modified":"2020-02-10T11:48:03","modified_gmt":"2020-02-10T11:48:03","slug":"latest-more-fragment-grow-results-rings-in-drugs","status":"publish","type":"post","link":"https:\/\/www.boltzmannmaps.com\/blog\/latest-more-fragment-grow-results-rings-in-drugs\/","title":{"rendered":"Latest: More fragment grow results &#038; &#8220;Rings-in-Drugs&#8221;"},"content":{"rendered":"\n<p>The latest BMaps update has support for a broader set of fragment linking options when <a href=\"https:\/\/www.boltzmannmaps.com\/getting-started\/quick-start-guide\/#modifycompound\">growing with fragments<\/a>, significantly expanding the opportunities for compound modifications. By accessing more fragments in new sub-pockets, the new linking features provide lots of new ideas for improvements to your compounds, ranked by fragment binding scores. In addition to simple bond linking, there is now:<\/p>\n\n\n\n<ul class=\"wp-block-list\"><li>methylene linking (\u2013C\u2013 methane or single carbon);<\/li><li>ethane linking (\u2013C\u2013C\u2013 2 carbons);<\/li><li>acetylene linking (\u2013C\u2261C\u2013 2 carbons connected by a triple bond).<\/li><\/ul>\n\n\n\n<!--more-->\n\n\n\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"791\" src=\"https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/02\/Screen-Shot-2020-02-07-at-5.12.18-PM-1024x791.png\" alt=\"Image of a menu of options for fragment growing, including new linkage types.\" class=\"wp-image-47\" srcset=\"https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/02\/Screen-Shot-2020-02-07-at-5.12.18-PM-1024x791.png 1024w, https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/02\/Screen-Shot-2020-02-07-at-5.12.18-PM-300x232.png 300w, https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/02\/Screen-Shot-2020-02-07-at-5.12.18-PM-768x593.png 768w, https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/02\/Screen-Shot-2020-02-07-at-5.12.18-PM-1536x1186.png 1536w, https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/02\/Screen-Shot-2020-02-07-at-5.12.18-PM-2048x1581.png 2048w\" sizes=\"(max-width: 1024px) 100vw, 1024px\" \/><\/figure>\n\n\n\n<p>The BMaps fragment simulation service also added a new library of fragments to the options for simulation: Rings in Drugs.  The fragments in this library were identified by Richard Taylor in his paper,  <a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/jm4017625\" target=\"_blank\" rel=\"noreferrer noopener\" aria-label=\" (opens in a new tab)\">&#8220;Rings in Drugs: Miniperspective&#8221;, <em>J. Med. Chem.<\/em>&nbsp;2014, 57, 14, 5845-5859<\/a>.<\/p>\n\n\n\n<div class=\"wp-block-group\"><div class=\"wp-block-group__inner-container is-layout-flow wp-block-group-is-layout-flow\">\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"636\" src=\"https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/02\/Screen-Shot-2020-02-08-at-11.23.54-AM-1024x636.png\" alt=\"Image of Rings-in-Drugs in the fragment Library Search page.\" class=\"wp-image-49\" srcset=\"https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/02\/Screen-Shot-2020-02-08-at-11.23.54-AM-1024x636.png 1024w, https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/02\/Screen-Shot-2020-02-08-at-11.23.54-AM-300x186.png 300w, https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/02\/Screen-Shot-2020-02-08-at-11.23.54-AM-768x477.png 768w, https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/02\/Screen-Shot-2020-02-08-at-11.23.54-AM-1536x954.png 1536w, https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/02\/Screen-Shot-2020-02-08-at-11.23.54-AM-2048x1272.png 2048w\" sizes=\"(max-width: 1024px) 100vw, 1024px\" \/><\/figure>\n<\/div><\/div>\n\n\n\n<p>Lastly, to simplify getting started with new simulations, the fragment service now includes several built-in fragment sets, ready to run against your favorite structure:<\/p>\n\n\n\n<ul class=\"wp-block-list\"><li><em>BMaps starter fragments<\/em> (5 fragments to experiment with running fragment simulations or to validate your imported protein structure);<\/li><li><em>BMaps clustering fragments<\/em> (16 fragments for hot-spot analysis and survey various types of functional group interactions with a protein);<\/li><li><em>BMaps favorites<\/em> (117 fragments used by Conifer Point chemists for an initial project investigations);<\/li><li><em><a rel=\"noreferrer noopener\" aria-label=\"Astex MiniFrags (opens in a new tab)\" href=\"https:\/\/www.ncbi.nlm.nih.gov\/pubmed\/30878562\" target=\"_blank\">Astex MiniFrags<\/a><\/em> (small fragments good for X-ray crystallography soaking experiments).<\/li><\/ul>\n\n\n\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"527\" src=\"https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/02\/image-1024x527.png\" alt=\"Image of the simulator's built-in fragment sets, including BMaps Starter, BMaps Clustering, BMaps Favorites; and Astex MiniFrags.\" class=\"wp-image-62\" srcset=\"https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/02\/image-1024x527.png 1024w, https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/02\/image-300x155.png 300w, https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/02\/image-768x396.png 768w, https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/02\/image-1536x791.png 1536w, https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/02\/image-2048x1055.png 2048w\" sizes=\"(max-width: 1024px) 100vw, 1024px\" \/><\/figure>\n\n\n\n<p><\/p>\n","protected":false},"excerpt":{"rendered":"<p>The latest BMaps update has support for a broader set of fragment linking options when growing with fragments, significantly expanding the opportunities for compound modifications. By accessing more fragments in new sub-pockets, the new linking features provide lots of new ideas for improvements to your compounds, ranked by fragment binding scores. In addition to simple &hellip; <\/p>\n<p><a href=\"https:\/\/www.boltzmannmaps.com\/blog\/latest-more-fragment-grow-results-rings-in-drugs\/\" class=\"more-link\">Continue reading <span class=\"screen-reader-text\">Latest: More fragment grow results &#038; &#8220;Rings-in-Drugs&#8221;<\/span> &rarr;<\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1],"tags":[],"class_list":["post-44","post","type-post","status-publish","format-standard","hentry","category-product-news"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v23.1 - https:\/\/yoast.com\/wordpress\/plugins\/seo\/ -->\n<title>Latest: More fragment grow results &amp; &quot;Rings-in-Drugs&quot; - Boltzmann Maps<\/title>\n<meta name=\"description\" content=\"Update to BMaps&#039;s fragment-based design tools: new linkage types = more fragment grow options; Ring-in-drugs &amp; 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