{"id":32,"date":"2020-01-15T15:20:50","date_gmt":"2020-01-15T15:20:50","guid":{"rendered":"https:\/\/www.boltzmannmaps.com\/blog\/?p=32"},"modified":"2020-01-15T15:56:43","modified_gmt":"2020-01-15T15:56:43","slug":"fragment-map-summaries-and-fragment-libraries","status":"publish","type":"post","link":"https:\/\/www.boltzmannmaps.com\/blog\/fragment-map-summaries-and-fragment-libraries\/","title":{"rendered":"New: Fragment map summaries and more fragment libraries"},"content":{"rendered":"\n<p>The latest Boltzmann Maps enhancements make it easier to apply insights from fragment data to chemical design.<\/p>\n\n\n\n<p>BMaps now includes visualization of fragment map summaries for each fragment map available for a given protein. Map summaries show the highest affinity (lowest chemical  potential) pose of a fragment at each site on a protein where the fragment binds.&nbsp; This information is useful in identifying promising scaffold fragments or new sub-pockets to exploit. <\/p>\n\n\n\n<!--more-->\n\n\n\n<p>View the list of available map summaries by clicking the Fragments tab on the left side of the BMaps page. Then click the eye icon to the left of a fragment name to see the summary map.<\/p>\n\n\n\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"781\" src=\"https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/01\/Screen-Shot-2020-01-08-at-11.33.05-AM-1024x781.png\" alt=\"Image of fragment selector and summary map\" class=\"wp-image-23\" srcset=\"https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/01\/Screen-Shot-2020-01-08-at-11.33.05-AM-1024x781.png 1024w, https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/01\/Screen-Shot-2020-01-08-at-11.33.05-AM-300x229.png 300w, https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/01\/Screen-Shot-2020-01-08-at-11.33.05-AM-768x585.png 768w, https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/01\/Screen-Shot-2020-01-08-at-11.33.05-AM-1536x1171.png 1536w, https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/01\/Screen-Shot-2020-01-08-at-11.33.05-AM-2048x1561.png 2048w\" sizes=\"(max-width: 1024px) 100vw, 1024px\" \/><\/figure>\n\n\n\n<p>The BMaps fragment simulator gained several new chemical libraries for substructure search and simulation. New libraries include the Maybridge Fragment Library and ChemDiv&#8217;s 3D Fragment Library, Current Fragment Library, and  Natural-Product-Based Library.&nbsp; After a library search, it is now possible to select and send multiple fragments for simulation.<\/p>\n\n\n\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"508\" src=\"https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/01\/Screen-Shot-2020-01-08-at-11.58.43-AM-1024x508.png\" alt=\"Fragment search screen, including search results and fragment detail\" class=\"wp-image-27\" srcset=\"https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/01\/Screen-Shot-2020-01-08-at-11.58.43-AM-1024x508.png 1024w, https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/01\/Screen-Shot-2020-01-08-at-11.58.43-AM-300x149.png 300w, https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/01\/Screen-Shot-2020-01-08-at-11.58.43-AM-768x381.png 768w, https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/01\/Screen-Shot-2020-01-08-at-11.58.43-AM-1536x763.png 1536w, https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/01\/Screen-Shot-2020-01-08-at-11.58.43-AM-2048x1017.png 2048w\" sizes=\"(max-width: 1024px) 100vw, 1024px\" \/><\/figure>\n\n\n\n<p>Finally, the energy calculation and fragment simulation systems now support operations on non-standard protein residues, stapled peptides, and covalently-bound ligands.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>The latest Boltzmann Maps enhancements make it easier to apply insights from fragment data to chemical design. BMaps now includes visualization of fragment map summaries for each fragment map available for a given protein. Map summaries show the highest affinity (lowest chemical potential) pose of a fragment at each site on a protein where the &hellip; <\/p>\n<p><a href=\"https:\/\/www.boltzmannmaps.com\/blog\/fragment-map-summaries-and-fragment-libraries\/\" class=\"more-link\">Continue reading <span class=\"screen-reader-text\">New: Fragment map summaries and more fragment libraries<\/span> &rarr;<\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1],"tags":[],"class_list":["post-32","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>New: Fragment map summaries and more fragment libraries - Boltzmann Maps<\/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:\/\/www.boltzmannmaps.com\/blog\/fragment-map-summaries-and-fragment-libraries\/\" \/>\n<meta property=\"og:locale\" content=\"en_US\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"New: Fragment map summaries and more fragment libraries - Boltzmann Maps\" \/>\n<meta property=\"og:description\" content=\"The latest Boltzmann Maps enhancements make it easier to apply insights from fragment data to chemical design. BMaps now includes visualization of fragment map summaries for each fragment map available for a given protein. Map summaries show the highest affinity (lowest chemical potential) pose of a fragment at each site on a protein where the &hellip; Continue reading New: Fragment map summaries and more fragment libraries &rarr;\" \/>\n<meta property=\"og:url\" content=\"https:\/\/www.boltzmannmaps.com\/blog\/fragment-map-summaries-and-fragment-libraries\/\" \/>\n<meta property=\"og:site_name\" content=\"Boltzmann Maps\" \/>\n<meta property=\"article:published_time\" content=\"2020-01-15T15:20:50+00:00\" \/>\n<meta property=\"article:modified_time\" content=\"2020-01-15T15:56:43+00:00\" \/>\n<meta property=\"og:image\" content=\"https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/01\/Screen-Shot-2020-01-08-at-11.33.05-AM-1024x781.png\" \/>\n<meta name=\"author\" content=\"boltzmann\" \/>\n<meta name=\"twitter:card\" content=\"summary_large_image\" \/>\n<meta name=\"twitter:label1\" content=\"Written by\" \/>\n\t<meta name=\"twitter:data1\" content=\"boltzmann\" \/>\n\t<meta name=\"twitter:label2\" content=\"Est. reading time\" \/>\n\t<meta name=\"twitter:data2\" content=\"1 minute\" \/>\n<script type=\"application\/ld+json\" class=\"yoast-schema-graph\">{\"@context\":\"https:\/\/schema.org\",\"@graph\":[{\"@type\":\"Article\",\"@id\":\"https:\/\/www.boltzmannmaps.com\/blog\/fragment-map-summaries-and-fragment-libraries\/#article\",\"isPartOf\":{\"@id\":\"https:\/\/www.boltzmannmaps.com\/blog\/fragment-map-summaries-and-fragment-libraries\/\"},\"author\":{\"name\":\"boltzmann\",\"@id\":\"https:\/\/www.boltzmannmaps.com\/blog\/#\/schema\/person\/1bda8d93509873e7c6084858d04cca43\"},\"headline\":\"New: Fragment map summaries and more fragment libraries\",\"datePublished\":\"2020-01-15T15:20:50+00:00\",\"dateModified\":\"2020-01-15T15:56:43+00:00\",\"mainEntityOfPage\":{\"@id\":\"https:\/\/www.boltzmannmaps.com\/blog\/fragment-map-summaries-and-fragment-libraries\/\"},\"wordCount\":187,\"commentCount\":0,\"publisher\":{\"@id\":\"https:\/\/www.boltzmannmaps.com\/blog\/#organization\"},\"image\":{\"@id\":\"https:\/\/www.boltzmannmaps.com\/blog\/fragment-map-summaries-and-fragment-libraries\/#primaryimage\"},\"thumbnailUrl\":\"https:\/\/www.boltzmannmaps.com\/blog\/wp-content\/uploads\/2020\/01\/Screen-Shot-2020-01-08-at-11.33.05-AM-1024x781.png\",\"articleSection\":[\"Product News\"],\"inLanguage\":\"en-US\"},{\"@type\":\"WebPage\",\"@id\":\"https:\/\/www.boltzmannmaps.com\/blog\/fragment-map-summaries-and-fragment-libraries\/\",\"url\":\"https:\/\/www.boltzmannmaps.com\/blog\/fragment-map-summaries-and-fragment-libraries\/\",\"name\":\"New: Fragment map summaries and more fragment libraries - 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