{"id":73,"date":"2021-06-14T08:05:42","date_gmt":"2021-06-14T07:05:42","guid":{"rendered":"https:\/\/modsim-pharma.com\/?page_id=73"},"modified":"2021-09-28T09:16:02","modified_gmt":"2021-09-28T08:16:02","slug":"qligfep","status":"publish","type":"page","link":"https:\/\/modsim-pharma.com\/index.php\/qligfep\/","title":{"rendered":"QligFEP"},"content":{"rendered":"\n<div class=\"wp-block-columns is-layout-flex wp-container-core-columns-is-layout-9d6595d7 wp-block-columns-is-layout-flex\">\n<div class=\"wp-block-column is-vertically-aligned-center is-layout-flow wp-block-column-is-layout-flow\" style=\"flex-basis:200%\">\n<p><em>An automated workflow for high throughput free energy perturbation (FEP) simulations for ligand series<\/em>.<\/p>\n<\/div>\n\n\n\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\" style=\"flex-basis:33.33%\">\n<div class=\"wp-block-image\"><figure class=\"alignright size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"429\" height=\"431\" src=\"https:\/\/modsim-pharma.com\/wp-content\/uploads\/2021\/09\/QligFEP-HR-crop.png\" alt=\"\" class=\"wp-image-776\" srcset=\"https:\/\/modsim-pharma.com\/wp-content\/uploads\/2021\/09\/QligFEP-HR-crop.png 429w, https:\/\/modsim-pharma.com\/wp-content\/uploads\/2021\/09\/QligFEP-HR-crop-300x300.png 300w, https:\/\/modsim-pharma.com\/wp-content\/uploads\/2021\/09\/QligFEP-HR-crop-150x150.png 150w\" sizes=\"auto, (max-width: 429px) 100vw, 429px\" \/><\/figure><\/div>\n<\/div>\n<\/div>\n\n\n\n<p>QligFEP is based on a <strong>dual topology<\/strong> approach, which defines a univocal perturbation pathway between a given ligand pair.  Within the same framework, one can perform <strong>scaffold hopping<\/strong>, <strong>linker length changing<\/strong> and <strong>pose ranking<\/strong>.<\/p>\n\n\n\n<p><strong>Large ligand series<\/strong> can be processed thanks to our proprietary technology, <strong><a href=\"https:\/\/modsim-pharma.com\/index.php\/qmapfep\/\">QmapFEP<\/a><\/strong>, which optimizes the definition of the alchemical transformations needed to cover the whole series.<\/p>\n\n\n\n<p>QligFEP is flexible, and allows the usage of <strong>different forcefields<\/strong> and sampling options. <\/p>\n\n\n\n<p>Fast and accurate, thanks to the spherical boundary MD simulations within the Q package. Read more about the <strong>large benchmark<\/strong> of QligFEP <a href=\"https:\/\/modsim-pharma.com\/index.php\/benchmarking\/\">here<\/a>.<\/p>\n\n\n\n<div class=\"wp-block-image\"><figure class=\"aligncenter size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"340\" src=\"https:\/\/modsim-pharma.com\/wp-content\/uploads\/2021\/07\/image-1024x340.png\" alt=\"\" class=\"wp-image-405\" srcset=\"https:\/\/modsim-pharma.com\/wp-content\/uploads\/2021\/07\/image-1024x340.png 1024w, https:\/\/modsim-pharma.com\/wp-content\/uploads\/2021\/07\/image-300x100.png 300w, https:\/\/modsim-pharma.com\/wp-content\/uploads\/2021\/07\/image-768x255.png 768w, https:\/\/modsim-pharma.com\/wp-content\/uploads\/2021\/07\/image.png 1536w\" sizes=\"auto, (max-width: 1024px) 100vw, 1024px\" \/><\/figure><\/div>\n\n\n\n<p class=\"has-text-align-left\"><a rel=\"noreferrer noopener\" href=\"https:\/\/doi.org\/10.1186\/s13321-019-0348-5\" target=\"_blank\">QligFEP: an automated workflow for small molecule free energy calculations in Q<\/a><br>W. Jespers, M. Esguerra, J. \u00c5qvist, H. Guti\u00e9rrez-de-Ter\u00e1n, <em>Journal of Cheminformatics <\/em><strong>2019<\/strong>, <em>11 <\/em>(1), 1-16.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>An automated workflow for high throughput free energy perturbation (FEP) simulations for ligand series. QligFEP is based on a dual topology approach, which defines a univocal perturbation pathway between a given ligand pair. Within the same framework, one can perform scaffold hopping, linker length changing and pose ranking. Large ligand series can be processed thanks&hellip;&nbsp;<a href=\"https:\/\/modsim-pharma.com\/index.php\/qligfep\/\" rel=\"bookmark\">Read More &raquo;<span class=\"screen-reader-text\">QligFEP<\/span><\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"neve_meta_sidebar":"","neve_meta_container":"","neve_meta_enable_content_width":"","neve_meta_content_width":0,"neve_meta_title_alignment":"","neve_meta_author_avatar":"","neve_post_elements_order":"","neve_meta_disable_header":"","neve_meta_disable_footer":"","neve_meta_disable_title":"","footnotes":""},"class_list":["post-73","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/modsim-pharma.com\/index.php\/wp-json\/wp\/v2\/pages\/73","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/modsim-pharma.com\/index.php\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/modsim-pharma.com\/index.php\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/modsim-pharma.com\/index.php\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/modsim-pharma.com\/index.php\/wp-json\/wp\/v2\/comments?post=73"}],"version-history":[{"count":22,"href":"https:\/\/modsim-pharma.com\/index.php\/wp-json\/wp\/v2\/pages\/73\/revisions"}],"predecessor-version":[{"id":777,"href":"https:\/\/modsim-pharma.com\/index.php\/wp-json\/wp\/v2\/pages\/73\/revisions\/777"}],"wp:attachment":[{"href":"https:\/\/modsim-pharma.com\/index.php\/wp-json\/wp\/v2\/media?parent=73"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}