{"id":6321,"date":"2023-03-30T00:59:08","date_gmt":"2023-03-29T22:59:08","guid":{"rendered":"https:\/\/zbi-dev.cs.uni-saarland.de\/?page_id=6321"},"modified":"2023-04-13T01:33:35","modified_gmt":"2023-04-12T23:33:35","slug":"data-driven-drug-design-prof-volkamer","status":"publish","type":"page","link":"https:\/\/zbi-dev.cs.uni-saarland.de\/en\/research-at-the-cbi\/research-groups\/data-driven-drug-design-prof-volkamer\/","title":{"rendered":"Data Driven Drug Design (Prof. Volkamer)"},"content":{"rendered":"\t\t<div data-elementor-type=\"wp-page\" data-elementor-id=\"6321\" class=\"elementor elementor-6321\">\n\t\t\t\t\t\t<div class=\"elementor-inner\">\n\t\t\t\t<div class=\"elementor-section-wrap\">\n\t\t\t\t\t\t\t\t\t<section class=\"elementor-section elementor-top-section elementor-element elementor-element-c04afe8 elementor-section-boxed elementor-section-gap-beside-yes elementor-section-height-default elementor-section-height-default elementor-section-column-vertical-align-stretch elementor-invisible\" data-id=\"c04afe8\" data-element_type=\"section\" data-settings=\"{&quot;animation&quot;:&quot;unicampFadeInUp&quot;}\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-extended\">\n\t\t\t\t\t\t\t<div class=\"elementor-row\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-100 elementor-top-column elementor-element elementor-element-dd964e2\" data-id=\"dd964e2\" data-element_type=\"column\">\n\t\t\t<div class=\"elementor-column-wrap elementor-element-populated\">\n\t\t\t\t\t\t\t<div class=\"elementor-widget-wrap\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-069f0c3 elementor-widget elementor-widget-tm-heading\" data-id=\"069f0c3\" data-element_type=\"widget\" data-widget_type=\"tm-heading.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t<div class=\"tm-modern-heading\">\n\t\t\t\n\t\t\t\t\t<div class=\"heading-primary-wrap\">\n\t\t\t<h2 class=\"heading-primary elementor-heading-title\">About us<\/h2>\t\t<\/div>\n\t\t\n\t\t\t\t    <div class=\"heading-divider\"><\/div>\n\t    \n\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-392323c elementor-widget elementor-widget-spacer\" data-id=\"392323c\" data-element_type=\"widget\" data-widget_type=\"spacer.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t<style>\/*! elementor - v3.14.0 - 26-06-2023 *\/\n.elementor-column .elementor-spacer-inner{height:var(--spacer-size)}.e-con{--container-widget-width:100%}.e-con-inner>.elementor-widget-spacer,.e-con>.elementor-widget-spacer{width:var(--container-widget-width,var(--spacer-size));--align-self:var(--container-widget-align-self,initial);--flex-shrink:0}.e-con-inner>.elementor-widget-spacer>.elementor-widget-container,.e-con-inner>.elementor-widget-spacer>.elementor-widget-container>.elementor-spacer,.e-con>.elementor-widget-spacer>.elementor-widget-container,.e-con>.elementor-widget-spacer>.elementor-widget-container>.elementor-spacer{height:100%}.e-con-inner>.elementor-widget-spacer>.elementor-widget-container>.elementor-spacer>.elementor-spacer-inner,.e-con>.elementor-widget-spacer>.elementor-widget-container>.elementor-spacer>.elementor-spacer-inner{height:var(--container-widget-height,var(--spacer-size))}<\/style>\t\t<div class=\"elementor-spacer\">\n\t\t\t<div class=\"elementor-spacer-inner\"><\/div>\n\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<section class=\"elementor-section elementor-inner-section elementor-element elementor-element-4a9422e elementor-section-boxed elementor-section-gap-beside-yes elementor-section-height-default elementor-section-height-default elementor-section-column-vertical-align-stretch\" data-id=\"4a9422e\" data-element_type=\"section\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-extended\">\n\t\t\t\t\t\t\t<div class=\"elementor-row\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-100 elementor-inner-column elementor-element elementor-element-812bdbe\" data-id=\"812bdbe\" data-element_type=\"column\">\n\t\t\t<div class=\"elementor-column-wrap elementor-element-populated\">\n\t\t\t\t\t\t\t<div class=\"elementor-widget-wrap\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-f55caa7 elementor-widget elementor-widget-text-editor\" data-id=\"f55caa7\" data-element_type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t<style>\/*! elementor - v3.14.0 - 26-06-2023 *\/\n.elementor-widget-text-editor.elementor-drop-cap-view-stacked .elementor-drop-cap{background-color:#69727d;color:#fff}.elementor-widget-text-editor.elementor-drop-cap-view-framed .elementor-drop-cap{color:#69727d;border:3px solid;background-color:transparent}.elementor-widget-text-editor:not(.elementor-drop-cap-view-default) .elementor-drop-cap{margin-top:8px}.elementor-widget-text-editor:not(.elementor-drop-cap-view-default) .elementor-drop-cap-letter{width:1em;height:1em}.elementor-widget-text-editor .elementor-drop-cap{float:left;text-align:center;line-height:1;font-size:50px}.elementor-widget-text-editor .elementor-drop-cap-letter{display:inline-block}<\/style>\t\t\t\t\t<div class=\"elementor-text-editor elementor-clearfix\">\n\t\t\t\t<p><span data-contrast=\"none\">Drug development is a complex, time-consuming and cost-intensive process. It is estimated that only about 10 percent of drug candidates make it to clinical use after Phase I. In addition, we are facing a global increase in infectious diseases, and pathogens are increasingly developing resistances, posing a serious threat to our health. At the same time, data has never been produced so rapidly, and data-driven approaches, including artificial intelligence, have the potential to revolutionize the drug development process, enabling developing more effective drugs more quickly.<\/span><span data-ccp-props=\"{&quot;201341983&quot;:0,&quot;335551550&quot;:6,&quot;335551620&quot;:6,&quot;335559738&quot;:20,&quot;335559739&quot;:0,&quot;335559740&quot;:240}\">\u00a0<\/span><\/p><p><span data-contrast=\"none\">Our research therefore leverages the growing amount of experimental, chemical and biological data available (e.g. ChEMBL, PubChem, ToxCast, PDB), increasingly complemented by synthetic data (e.g. AlphaFold structure elucidation), as well as powerful computational algorithms and architectures, to develop computational methods that significantly support the drug design process; with the goal of improving human health and well-being.<\/span><\/p>\t\t\t\t\t<\/div>\n\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-1a93acd elementor-widget elementor-widget-spacer\" data-id=\"1a93acd\" data-element_type=\"widget\" data-widget_type=\"spacer.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t<div class=\"elementor-spacer\">\n\t\t\t<div class=\"elementor-spacer-inner\"><\/div>\n\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-4790c55 elementor-widget elementor-widget-premium-addon-button\" data-id=\"4790c55\" data-element_type=\"widget\" data-widget_type=\"premium-addon-button.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\r\n\r\n\t\t<a class=\"premium-button premium-button-none premium-btn-lg premium-button-none\" href=\"https:\/\/volkamerlab.org\/\" target=\"_blank\">\r\n\t\t\t<div class=\"premium-button-text-icon-wrapper\">\r\n\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<i class=\"premium-svg-nodraw premium-drawable-icon icon icon-right-arrow\" aria-hidden=\"true\"><\/i>\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<span >\r\n\t\t\t\t\tTo the group's website\t\t\t\t<\/span>\r\n\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t\t<\/div>\r\n\t\t\t\t\t\t\t\t<\/a>\r\n\r\n\r\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t<div class=\"elementor-element elementor-element-7b5802e elementor-widget elementor-widget-spacer\" data-id=\"7b5802e\" data-element_type=\"widget\" data-widget_type=\"spacer.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t<div class=\"elementor-spacer\">\n\t\t\t<div class=\"elementor-spacer-inner\"><\/div>\n\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t<section class=\"elementor-section elementor-top-section elementor-element elementor-element-478b07e elementor-section-boxed elementor-section-gap-beside-yes elementor-section-height-default elementor-section-height-default elementor-section-column-vertical-align-stretch elementor-invisible\" data-id=\"478b07e\" data-element_type=\"section\" data-settings=\"{&quot;animation&quot;:&quot;unicampFadeInUp&quot;}\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-extended\">\n\t\t\t\t\t\t\t<div class=\"elementor-row\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-100 elementor-top-column elementor-element elementor-element-521bfe8\" data-id=\"521bfe8\" data-element_type=\"column\">\n\t\t\t<div class=\"elementor-column-wrap elementor-element-populated\">\n\t\t\t\t\t\t\t<div class=\"elementor-widget-wrap\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-b61c594 elementor-widget elementor-widget-tm-heading\" data-id=\"b61c594\" data-element_type=\"widget\" data-widget_type=\"tm-heading.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t<div class=\"tm-modern-heading\">\n\t\t\t\n\t\t\t\t\t<div class=\"heading-primary-wrap\">\n\t\t\t<h2 class=\"heading-primary elementor-heading-title\">Head of the Group<\/h2>\t\t<\/div>\n\t\t\n\t\t\t\t    <div class=\"heading-divider\"><\/div>\n\t    \n\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-ca6fba5 elementor-widget elementor-widget-spacer\" data-id=\"ca6fba5\" data-element_type=\"widget\" data-widget_type=\"spacer.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t<div class=\"elementor-spacer\">\n\t\t\t<div class=\"elementor-spacer-inner\"><\/div>\n\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<section class=\"elementor-section elementor-inner-section elementor-element elementor-element-e024ab3 elementor-section-boxed elementor-section-gap-beside-yes elementor-section-height-default elementor-section-height-default elementor-section-column-vertical-align-stretch\" data-id=\"e024ab3\" data-element_type=\"section\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-extended\">\n\t\t\t\t\t\t\t<div class=\"elementor-row\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-50 elementor-inner-column elementor-element elementor-element-575156f\" data-id=\"575156f\" data-element_type=\"column\">\n\t\t\t<div class=\"elementor-column-wrap elementor-element-populated\">\n\t\t\t\t\t\t\t<div class=\"elementor-widget-wrap\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-0854f37 elementor-widget elementor-widget-image\" data-id=\"0854f37\" data-element_type=\"widget\" data-widget_type=\"image.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t<style>\/*! elementor - v3.14.0 - 26-06-2023 *\/\n.elementor-widget-image{text-align:center}.elementor-widget-image a{display:inline-block}.elementor-widget-image a img[src$=\".svg\"]{width:48px}.elementor-widget-image img{vertical-align:middle;display:inline-block}<\/style>\t\t\t\t\t<div class=\"elementor-image\">\n\t\t\t\t\t\t\t\t\t\t\t\t<img decoding=\"async\" loading=\"lazy\" width=\"155\" height=\"200\" src=\"https:\/\/zbi-dev.cs.uni-saarland.de\/wp-content\/uploads\/2022\/10\/andreavolkamer.jpg\" class=\"attachment-full size-full wp-image-3907\" alt=\"\" \/>\t\t\t\t\t\t\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-367b92d elementor-hidden-desktop elementor-widget elementor-widget-spacer\" data-id=\"367b92d\" data-element_type=\"widget\" data-widget_type=\"spacer.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t<div class=\"elementor-spacer\">\n\t\t\t<div class=\"elementor-spacer-inner\"><\/div>\n\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t<div class=\"elementor-column elementor-col-50 elementor-inner-column elementor-element elementor-element-79696c8\" data-id=\"79696c8\" data-element_type=\"column\">\n\t\t\t<div class=\"elementor-column-wrap elementor-element-populated\">\n\t\t\t\t\t\t\t<div class=\"elementor-widget-wrap\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-7da88c6 elementor-widget elementor-widget-tm-heading\" data-id=\"7da88c6\" data-element_type=\"widget\" data-widget_type=\"tm-heading.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t<div class=\"tm-modern-heading\">\n\t\t\t\n\t\t\t\t\t<div class=\"heading-primary-wrap\">\n\t\t\t<h4 class=\"heading-primary elementor-heading-title\">Prof. Dr. Andrea Volkamer<\/h4>\t\t<\/div>\n\t\t\n\t\t\t\n\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-cfcb119 elementor-widget elementor-widget-text-editor\" data-id=\"cfcb119\" data-element_type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t<div class=\"elementor-text-editor elementor-clearfix\">\n\t\t\t\t<p><span class=\"TextRun SCXW80608450 BCX9\" lang=\"EN-US\" xml:lang=\"EN-US\" data-contrast=\"none\"><span class=\"NormalTextRun SCXW80608450 BCX9\">Andrea <\/span><span class=\"NormalTextRun SpellingErrorV2Themed SCXW80608450 BCX9\">Volkamer<\/span><span class=\"NormalTextRun SCXW80608450 BCX9\"> recently started her group as full professor at Saarland University in &#8216;Data Driven Drug Design&#8217; (2022). Before she was an assistant professor in &#8216;Structural Bioinformatics and in <\/span><span class=\"NormalTextRun SCXW80608450 BCX9\">silico<\/span><span class=\"NormalTextRun SCXW80608450 BCX9\"> Toxicology&#8217; at the Institute of Physiology, <\/span><span class=\"NormalTextRun SCXW80608450 BCX9\">Charit\u00e9<\/span> <span class=\"NormalTextRun SpellingErrorV2Themed SCXW80608450 BCX9\">Universit\u00e4tsmedizin<\/span><span class=\"NormalTextRun SCXW80608450 BCX9\"> Berlin. After earning her PhD from the University of Hamburg (2013), with focus on computational active site and <\/span><span class=\"NormalTextRun SpellingErrorV2Themed SCXW80608450 BCX9\">druggability<\/span><span class=\"NormalTextRun SCXW80608450 BCX9\"> predictions, Andrea <\/span><span class=\"NormalTextRun SpellingErrorV2Themed SCXW80608450 BCX9\">Volkamer<\/span><span class=\"NormalTextRun SCXW80608450 BCX9\"> worked at <\/span><span class=\"NormalTextRun SpellingErrorV2Themed SCXW80608450 BCX9\">BioMedX<\/span><span class=\"NormalTextRun SCXW80608450 BCX9\"> Innovation Center, Heidelberg, as a <\/span><span class=\"NormalTextRun SpellingErrorV2Themed SCXW80608450 BCX9\">PostDoc<\/span> <span class=\"NormalTextRun SCXW80608450 BCX9\">researcher on tools to assist the development of selective kinase inhibitors in collaboration with Merck <\/span><span class=\"NormalTextRun SCXW80608450 BCX9\">KGaA<\/span><span class=\"NormalTextRun SCXW80608450 BCX9\"> (2013-2016). Her main research focus is method development and application at the interface of structural bioinformatics and cheminformatics, with particular interest in structure-enabled machine learning approaches, applied in the context of computational drug design and in <\/span><span class=\"NormalTextRun SCXW80608450 BCX9\">silico<\/span><span class=\"NormalTextRun SCXW80608450 BCX9\"> toxicology.<\/span><\/span><span class=\"EOP SCXW80608450 BCX9\" data-ccp-props=\"{&quot;134233117&quot;:true,&quot;134233118&quot;:true,&quot;201341983&quot;:0,&quot;335559739&quot;:160,&quot;335559740&quot;:240}\">\u00a0<\/span><\/p>\t\t\t\t\t<\/div>\n\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t<section class=\"elementor-section elementor-top-section elementor-element elementor-element-1ac7554 elementor-section-boxed elementor-section-gap-beside-yes elementor-section-height-default elementor-section-height-default elementor-section-column-vertical-align-stretch elementor-invisible\" data-id=\"1ac7554\" data-element_type=\"section\" data-settings=\"{&quot;animation&quot;:&quot;unicampFadeInUp&quot;}\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-extended\">\n\t\t\t\t\t\t\t<div class=\"elementor-row\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-100 elementor-top-column elementor-element elementor-element-224ded8\" data-id=\"224ded8\" data-element_type=\"column\">\n\t\t\t<div class=\"elementor-column-wrap elementor-element-populated\">\n\t\t\t\t\t\t\t<div class=\"elementor-widget-wrap\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-67ef60b elementor-widget elementor-widget-spacer\" data-id=\"67ef60b\" data-element_type=\"widget\" data-widget_type=\"spacer.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t<div class=\"elementor-spacer\">\n\t\t\t<div class=\"elementor-spacer-inner\"><\/div>\n\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-a79843c elementor-widget elementor-widget-tm-heading\" data-id=\"a79843c\" data-element_type=\"widget\" data-widget_type=\"tm-heading.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t<div class=\"tm-modern-heading\">\n\t\t\t\n\t\t\t\t\t<div class=\"heading-primary-wrap\">\n\t\t\t<h2 class=\"heading-primary elementor-heading-title\">Our Projects<\/h2>\t\t<\/div>\n\t\t\n\t\t\t\t    <div class=\"heading-divider\"><\/div>\n\t    \n\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-533fb92 elementor-widget elementor-widget-spacer\" data-id=\"533fb92\" data-element_type=\"widget\" data-widget_type=\"spacer.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t<div class=\"elementor-spacer\">\n\t\t\t<div class=\"elementor-spacer-inner\"><\/div>\n\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<section class=\"elementor-section elementor-inner-section elementor-element elementor-element-34a17cb elementor-section-boxed elementor-section-gap-beside-yes elementor-section-height-default elementor-section-height-default elementor-section-column-vertical-align-stretch\" data-id=\"34a17cb\" data-element_type=\"section\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-extended\">\n\t\t\t\t\t\t\t<div class=\"elementor-row\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-100 elementor-inner-column elementor-element elementor-element-070f5fd\" data-id=\"070f5fd\" data-element_type=\"column\">\n\t\t\t<div class=\"elementor-column-wrap elementor-element-populated\">\n\t\t\t\t\t\t\t<div class=\"elementor-widget-wrap\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-169cea4 elementor-widget elementor-widget-text-editor\" data-id=\"169cea4\" data-element_type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t<div class=\"elementor-text-editor elementor-clearfix\">\n\t\t\t\t<p><span data-contrast=\"none\">At Volkamer Lab, we develop methods at the interface between structural bioinformatics and cheminformatics, mostly applied in the context of computer-aided drug design. On one hand, we investigate structure-based methods for active site assessment, including binding site comparison, pharmacophore elucidation and off-target prediction; pocket-centric fragment-based design as well as deep learning enhanced virtual screening pipelines. Besides target-independent approaches, we focus our developments on kinases, one of the major classes of therapeutic targets. On the other hand, we study ligand-based methods, including machine learning methods for activity and toxicity prediction and apply them in translational projects. <\/span><\/p><p><span data-contrast=\"none\">Special focus is set on integrating novel techniques taking the applicability and reliability into account, and the interpretability of deep learning methods. One goal thereby is the establishment of alternative in silico methods to determine the risk of compounds and their harmful effects on humans, animals, plants and environment. Additionally, we continuously work on the integration of the two research areas of structure- and ligand-centered projects, i.e., focusing on structure-informed machine learning approaches applied primarily to kinases. In this attempt, we are integrating the physical aspects into molecular modelling (e.g. molecular dynamics simulations and free energy calculations) to better sample the drug target interactions.<\/span><span data-ccp-props=\"{&quot;201341983&quot;:0,&quot;335551550&quot;:6,&quot;335551620&quot;:6,&quot;335559738&quot;:20,&quot;335559739&quot;:0,&quot;335559740&quot;:240}\">\u00a0<\/span><\/p>\t\t\t\t\t<\/div>\n\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t\t\t\t\t\t<\/div>\n\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t","protected":false},"excerpt":{"rendered":"<p>About us Drug development is a complex, time-consuming and cost-intensive process. It is estimated that only about 10 percent of drug candidates make it to clinical use after Phase I. In addition, we are facing a global increase in infectious diseases, and pathogens are increasingly developing resistances, posing a serious threat to our health. At the same time, data has never been produced so rapidly, and data-driven approaches, including artificial intelligence, have the potential to revolutionize the drug development process, enabling developing more effective drugs more quickly.\u00a0 Our research therefore leverages the growing amount of experimental, chemical and biological data available (e.g. ChEMBL, PubChem, ToxCast, PDB), increasingly complemented by synthetic data (e.g. AlphaFold structure elucidation), as well as powerful computational algorithms and architectures, to develop computational methods that significantly support the drug design process; with the goal of improving human health and well-being. To the group&#8217;s website Head of the Group Prof. Dr. Andrea Volkamer Andrea Volkamer recently started her group as full professor at Saarland University in &#8216;Data Driven Drug Design&#8217; (2022). Before she was an assistant professor in &#8216;Structural Bioinformatics and in silico Toxicology&#8217; at the Institute of Physiology, Charit\u00e9 Universit\u00e4tsmedizin Berlin. After earning her PhD from the University of Hamburg (2013), with focus on computational active site and druggability predictions, Andrea Volkamer worked at BioMedX Innovation Center, Heidelberg, as a PostDoc researcher on tools to assist the development of selective kinase inhibitors in collaboration with Merck KGaA (2013-2016). Her main research focus is method development and application at the interface of structural bioinformatics and cheminformatics, with particular interest in structure-enabled machine learning approaches, applied in the context of computational drug design and in silico toxicology.\u00a0 Our Projects At Volkamer Lab, we develop methods at the interface between structural bioinformatics and cheminformatics, mostly applied in the context of computer-aided drug design. On one hand, we investigate structure-based methods for active site assessment, including binding site comparison, pharmacophore elucidation and off-target prediction; pocket-centric fragment-based design as well as deep learning enhanced virtual screening pipelines. Besides target-independent approaches, we focus our developments on kinases, one of the major classes of therapeutic targets. On the other hand, we study ligand-based methods, including machine learning methods for activity and toxicity prediction and apply them in translational projects. Special focus is set on integrating novel techniques taking the applicability and reliability into account, and the interpretability of deep learning methods. One goal thereby is the establishment of alternative in silico methods to determine the risk of compounds and their harmful effects on humans, animals, plants and environment. Additionally, we continuously work on the integration of the two research areas of structure- and ligand-centered projects, i.e., focusing on structure-informed machine learning approaches applied primarily to kinases. In this attempt, we are integrating the physical aspects into molecular modelling (e.g. molecular dynamics simulations and free energy calculations) to better sample the drug target interactions.\u00a0<\/p>\n","protected":false},"author":5,"featured_media":0,"parent":6094,"menu_order":155,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"wf_page_folders":[214],"acf":[],"_links":{"self":[{"href":"https:\/\/zbi-dev.cs.uni-saarland.de\/wp-json\/wp\/v2\/pages\/6321"}],"collection":[{"href":"https:\/\/zbi-dev.cs.uni-saarland.de\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/zbi-dev.cs.uni-saarland.de\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/zbi-dev.cs.uni-saarland.de\/wp-json\/wp\/v2\/users\/5"}],"replies":[{"embeddable":true,"href":"https:\/\/zbi-dev.cs.uni-saarland.de\/wp-json\/wp\/v2\/comments?post=6321"}],"version-history":[{"count":7,"href":"https:\/\/zbi-dev.cs.uni-saarland.de\/wp-json\/wp\/v2\/pages\/6321\/revisions"}],"predecessor-version":[{"id":6331,"href":"https:\/\/zbi-dev.cs.uni-saarland.de\/wp-json\/wp\/v2\/pages\/6321\/revisions\/6331"}],"up":[{"embeddable":true,"href":"https:\/\/zbi-dev.cs.uni-saarland.de\/wp-json\/wp\/v2\/pages\/6094"}],"wp:attachment":[{"href":"https:\/\/zbi-dev.cs.uni-saarland.de\/wp-json\/wp\/v2\/media?parent=6321"}],"wp:term":[{"taxonomy":"wf_page_folders","embeddable":true,"href":"https:\/\/zbi-dev.cs.uni-saarland.de\/wp-json\/wp\/v2\/wf_page_folders?post=6321"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}