{"id":15904,"date":"2023-06-02T11:46:03","date_gmt":"2023-06-02T09:46:03","guid":{"rendered":"https:\/\/semmelweis.hu\/corefacility\/?page_id=15904"},"modified":"2026-01-20T13:24:56","modified_gmt":"2026-01-20T12:24:56","slug":"in-silico-drug-discovery","status":"publish","type":"page","link":"https:\/\/semmelweis.hu\/corefacility\/home\/in-silico-drug-discovery\/","title":{"rendered":"In silico drug discovery"},"content":{"rendered":"<div class=\"keretes\" style=\"border-left: 6px solid #4d9de0 !important\">\n<p><strong>Head of Core Facility<br \/>\n<\/strong>Istv\u00e1n M\u00e1ndity Dr.<br \/>\nGy\u00f6rgy Tibor Balogh Prof. Dr.<\/p>\n<p><strong>Core Facility Address<br \/>\n<\/strong>Department of Organic Chemistry<br \/>\nH-1092 Budapest,<br \/>\nH\u0151gyes Endre u. 7-9.<\/p>\n<p><strong>Contact E-mail<br \/>\n<\/strong><a href=\"mailto:insilico.medchem@semmelweis.hu\">insilico.medchem@semmelweis.hu<\/a><\/p>\n<p><strong>Number of staff<br \/>\n<\/strong>5<\/p>\n<p><strong>Quality Control<br \/>\n<\/strong>ISO 9001<\/p>\n<\/div>\n<h4><strong>What we offer<\/strong><\/h4>\n<ul style=\"list-style-type: square\">\n<li>Comprehensive in silico early ADME service (prediction of molecular properties).\u00a0<\/li>\n<li>Structure- and ligand-based HIT identification (in silico screening via pharmacophore modelling and docking).\u00a0<\/li>\n<li>Lead discovery and optimization (prediction biological of activity, structure-activity relationship analysis and evaluation).<\/li>\n<\/ul>\n<h4><strong>Why work with us<\/strong><\/h4>\n<p style=\"text-align: justify\">Combined with our molecular database, we offer high-throughput in silico prediction for rapid lead selection and characterization. Selected compounds can be evaluated using quantum chemical and molecular dynamics calculations, and small molecule\u2013macromolecule interactions are predicted using machine learning methods.<\/p>\n<h4><strong>Our equipment<\/strong><\/h4>\n<ul style=\"list-style-type: square\">\n<li>ACD\/Labs ChemFolder 2014<\/li>\n<li>Schr\u00f6dinger computational platform: Desmond, Jaguar, Maestro, Prime, PrimeX, PyMOL<\/li>\n<li>ACD\/Percepta, ADME Suite, Tox Suite<\/li>\n<\/ul>\n<p>&nbsp;<\/p>\n<h4><strong>References<\/strong><\/h4>\n<ul style=\"list-style-type: square\">\n<li>Collaboration with TargetEx Biosciences Ltd.: <a href=\"https:\/\/doi.org\/10.3390\/molecules24203641\">https:\/\/doi.org\/10.3390\/molecules24203641<\/a>\u00a0<br \/>\n<a href=\"https:\/\/doi.org\/10.1093\/nar\/gkaa950\">https:\/\/doi.org\/10.1093\/nar\/gkaa950\u00a0<\/a><br \/>\n<a href=\"https:\/\/doi.org\/10.1016\/j.ejps.2023.106514\">https:\/\/doi.org\/10.1016\/j.ejps.2023.106514<\/a><\/li>\n<\/ul>\n\r\n        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https:\/\/semmelweis.hu\/corefacility\/files\/2023\/06\/In-silico-small-molecule-drug-discovery8.png 343w\" ><\/a><\/div>\r\n                    <\/span>\r\n\r\n                <\/div>\r\n\r\n            <\/div>\r\n\r\n            <span class=\"gallery-item\"><div class=\"hidden\"><a href=\"https:\/\/semmelweis.hu\/corefacility\/files\/2023\/06\/In-silico-small-molecule-drug-discovery9.png\">\r\n        <img src=https:\/\/semmelweis.hu\/corefacility\/files\/2023\/06\/In-silico-small-molecule-drug-discovery9.png alt=\"\" class=\"attachment-sote-gallery-big size-sote-gallery-big\" srcset=\"https:\/\/semmelweis.hu\/corefacility\/files\/2023\/06\/In-silico-small-molecule-drug-discovery9-300x260.png 300w, https:\/\/semmelweis.hu\/corefacility\/files\/2023\/06\/In-silico-small-molecule-drug-discovery9.png 343w\" >\r\n        <\/a><\/div><\/span><span class=\"gallery-item\"><div class=\"hidden\"><a 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Contact E-mail <a href=\"mailto:insilico.medchem@semmelweis.hu\">insilico.medchem@semmelweis.hu<\/a> Number of staff 5 Quality Control ISO 9001 What we offer Comprehensive in silico early ADME service (prediction of molecular properties).\u00a0 Structure- and ligand-based HIT identification (in silico &hellip;<\/p>\n","protected":false},"author":102026,"featured_media":15936,"parent":14502,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"template-fullwidth.php","meta":{"_acf_changed":false,"footnotes":""},"categories":[15,37],"tags":[],"class_list":["post-15904","page","type-page","status-publish","has-post-thumbnail","hentry","category-core-facility","category-medicinal-chemistry"],"acf":[],"_links":{"self":[{"href":"https:\/\/semmelweis.hu\/corefacility\/wp-json\/wp\/v2\/pages\/15904","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/semmelweis.hu\/corefacility\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/semmelweis.hu\/corefacility\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/semmelweis.hu\/corefacility\/wp-json\/wp\/v2\/users\/102026"}],"replies":[{"embeddable":true,"href":"https:\/\/semmelweis.hu\/corefacility\/wp-json\/wp\/v2\/comments?post=15904"}],"version-history":[{"count":10,"href":"https:\/\/semmelweis.hu\/corefacility\/wp-json\/wp\/v2\/pages\/15904\/revisions"}],"predecessor-version":[{"id":16591,"href":"https:\/\/semmelweis.hu\/corefacility\/wp-json\/wp\/v2\/pages\/15904\/revisions\/16591"}],"up":[{"embeddable":true,"href":"https:\/\/semmelweis.hu\/corefacility\/wp-json\/wp\/v2\/pages\/14502"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/semmelweis.hu\/corefacility\/wp-json\/wp\/v2\/media\/15936"}],"wp:attachment":[{"href":"https:\/\/semmelweis.hu\/corefacility\/wp-json\/wp\/v2\/media?parent=15904"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/semmelweis.hu\/corefacility\/wp-json\/wp\/v2\/categories?post=15904"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/semmelweis.hu\/corefacility\/wp-json\/wp\/v2\/tags?post=15904"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}