{"id":282,"date":"2022-01-17T10:47:31","date_gmt":"2022-01-17T14:47:31","guid":{"rendered":"http:\/\/khashanlab.org\/?page_id=282"},"modified":"2022-01-17T11:14:26","modified_gmt":"2022-01-17T15:14:26","slug":"fragvlib","status":"publish","type":"page","link":"http:\/\/khashanlab.org\/fragvlib\/","title":{"rendered":"FragVLib"},"content":{"rendered":"<div class=\"contentTitle\"><b>About<\/b><\/div>\n<div class=\"contentText\">\n<p>As the number of available ligand-receptor complexes is increasing, researchers are becoming more dedicated to mine these complexes to aid in the drug design and development process. We present free software which is developed as a tool for performing similarity search across ligand-receptor complexes for identifying binding pockets which are similar to that of a target receptor. The search is based on 3D-geometric and chemical similarity of the atoms forming the binding pocket. For each match identified, the ligand&#8217;s fragment(s) corresponding to that binding pocket are extracted, thus, forming a virtual library of fragments (FragVLib) that is useful for structure-based drug design. The program provides a very useful tool to explore available databases.<\/p>\n<p><img decoding=\"async\" loading=\"lazy\" class=\"aligncenter wp-image-283 size-large\" src=\"http:\/\/khashanlab.org\/wp-content\/uploads\/2022\/01\/TOC-1024x683.png\" alt=\"\" width=\"640\" height=\"427\" srcset=\"http:\/\/khashanlab.org\/wp-content\/uploads\/2022\/01\/TOC-1024x683.png 1024w, http:\/\/khashanlab.org\/wp-content\/uploads\/2022\/01\/TOC-300x200.png 300w, http:\/\/khashanlab.org\/wp-content\/uploads\/2022\/01\/TOC-768x512.png 768w, http:\/\/khashanlab.org\/wp-content\/uploads\/2022\/01\/TOC-700x467.png 700w, http:\/\/khashanlab.org\/wp-content\/uploads\/2022\/01\/TOC-520x347.png 520w, http:\/\/khashanlab.org\/wp-content\/uploads\/2022\/01\/TOC-360x240.png 360w, http:\/\/khashanlab.org\/wp-content\/uploads\/2022\/01\/TOC-250x167.png 250w, http:\/\/khashanlab.org\/wp-content\/uploads\/2022\/01\/TOC-100x67.png 100w, http:\/\/khashanlab.org\/wp-content\/uploads\/2022\/01\/TOC.png 1200w\" sizes=\"(max-width: 640px) 100vw, 640px\" \/><\/p>\n<p><b>Download<\/b><\/p>\n<\/div>\n<div class=\"contentText\">\n<p>The program is an Open Source software that is available at no charge. It is supplied as is, without warranty, and may be freely used and distributed under the terms of the\u00a0<a href=\"http:\/\/www.gnu.org\/licenses\/gpl.html\">Gnu General Public License (GPL)<\/a>.<br \/>\nTo download the program, which runs under Linux, follow this link:\u00a0<a href=\"http:\/\/www.bioinformatics.org\/fragvlib\/FragVLib_to_public.tar.gz\">FragVLib_to_public.tar.gz<\/a><\/p>\n<\/div>\n<div class=\"contentTitle\"><b>Citation<\/b><\/div>\n<div class=\"contentText\">\n<p>Khashan, R. (2012) FragVLib a free database mining software for generating &#8220;Fragment-based Virtual Library&#8221; using pocket similarity search of ligand-receptor complexes. J Cheminform 4, 18.<\/p>\n<\/div>\n","protected":false},"excerpt":{"rendered":"<p>About As the number of available ligand-receptor complexes is increasing, researchers are becoming more dedicated to mine these complexes to aid in the drug design and development process. We present free software which is developed as a tool for performing [&hellip;]<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"_links":{"self":[{"href":"http:\/\/khashanlab.org\/wp-json\/wp\/v2\/pages\/282"}],"collection":[{"href":"http:\/\/khashanlab.org\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"http:\/\/khashanlab.org\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"http:\/\/khashanlab.org\/wp-json\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"http:\/\/khashanlab.org\/wp-json\/wp\/v2\/comments?post=282"}],"version-history":[{"count":3,"href":"http:\/\/khashanlab.org\/wp-json\/wp\/v2\/pages\/282\/revisions"}],"predecessor-version":[{"id":296,"href":"http:\/\/khashanlab.org\/wp-json\/wp\/v2\/pages\/282\/revisions\/296"}],"wp:attachment":[{"href":"http:\/\/khashanlab.org\/wp-json\/wp\/v2\/media?parent=282"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}