ONLINE EDITION

EUROPIN Summer School on Drug Design – Vienna

September 13 – 17, 2021

Speakers

Please click on the name in order to find more information about the Speaker and her / his talk. More speakers are constantly being added.

Stefan Boresch

Setting up MD Simulations of Biomolecules

more information will follow

Inte:Ligand GmbH & University of Vienna, Austria

Sharon Bryant

Title to be announced

Sharon Bryant is CEO at Inte:Ligand GmbH, a company that develops computer aided molecular design software and provides research consulting services to pharmaceutical and life science industries in 88 countries worldwide. She has more than 30 years experience in computer-aided molecular design, molecular modeling and research consulting with pharmaceutical, cosmetic and nutrition industries involving a variety of targets, including cancer, antivirals and GPCRs. Sharon is also a Guest Professor at the University of Vienna, where she teaches courses in the Master in Drug Discovery and Pharmacy programs. Prior to joining Inte:Ligand, she was a Research Scientist at the National Institutes of Health (NIH), specializing in computer aided design, protein modeling and biophysical methods to develop small molecule and peptide derivatives targeting opioid receptors. Her work culminated in more than 130 research publications and patents covering opioid inventions. One of her current research interests, together with the Inte:Ligand and University of Vienna teams, involves developing predictive in silico tools for derisking molecules for neurotoxic adverse outcomes (NeuroDeRisk-IMI-2 Initiative, https://neuroderisk.eu/in-silico-toolbox/).

Andrea Cavalli

Title to be announced

more information will follow

University of Vienna, Austria

Claire Colas

Title to be announced

Claire Colas is a postdoctoral scientist at in the Pharmacoinformatics research group (University of Vienna). She completed her PhD in 2011 at the Pasteur Institute in Paris, France and worked for two years as a postdoctoral scientist at the Institut de Chimie des Substances Naturelles at Gif-sur-Yvette, France. Since 2013, Dr. Colas’ research has been focused on the structural characterization of Solute Carrier (SLC) transporters. In humans, there are over 450 SLCs that transport a broad range of substrates, including neurotransmitters, metabolites, and drugs. Thus, SLCs are emerging as important therapeutic targets. First at the mount Sinai School of Medicine in New-York City (2013-2018) and then in Vienna (2018-present), Dr Colas has been working on distinct SLC families, involved in various diseases and disorders. Dr Colas uses various computational methods such as homology modeling and molecular docking to explore the structural determinants defining the substrate specificities of SLCs.

University of Vienna, Austria

Daniela Digles

Title to be announced

Daniela Digles is post-doc as well as senior lecturer at the Department of Pharmaceutical Chemistry, University of Vienna. She completed her PhD studies with a DOC-fFORTE-fellowship of the Austrian Academy of Sciences at the University of Vienna, in the Pharmacoinformatics Research Group of Prof. Gerhard Ecker. In 2012 she started her Post-doc within the Open PHACTS project (IMI), and later on within the Open PHACTS Foundation, where she was testing the developed system, creating KNIME workflows to access the data to answer research questions, as well as user support. Currently, she is involved in the RESOLUTE project (IMI), and is a curator of WikiPathways. Her main research interests are the usage and quality control of open data (especially for solute carrier proteins), classification schemes, and the application of workflow tools.

University of Vienna, Austria

Gerhard Ecker

Title to be announced

Gerhard Ecker is Professor of Pharmacoinformatics and Head of the Pharmacoinformatics Research Group at the Department of Pharmaceutical Chemistry, University of Vienna. He also coordinates the research focus “Computational Life Sciences” of the Faculty of Life Sciences. Gerhard received his doctorate in natural sciences from the University of Vienna and performed his post-doctoral training at the group of J. Seydel in Borstel (Germany). His research focuses on computational drug design, with special emphasis on drug-transporter interaction and in silico safety assessment. He coordinated the Open PHACTS project, which created an Open Pharmacological Space by semantic integration of public databases. Gerhard served 2009 – 2011 as President of the European Federation for Medicinal Chemistry, and is currently Dean at the Faculty of Life Sciences. In 2018, he founded the company Phenaris, which leverages linked open data for safety assessment of drug candidates.

Schrödinger, Germany

Stephan Ehrlich

Title to be announced

Stephan Ehrlich works as Principal Scientist in Schrödinger's Applications Science team. Before joining Schrödinger in 2016, he did a postdoc at the University of Bonn where he cooperated with Bayer HealthCare to predict protein-ligand binding affinities using graphics card based quantum mechanical methods. He received his PhD from the University of Münster, where he was working on non-covalent interactions in small organic systems in the Group of Prof. Dr. Stefan Grimme. A chemist by training, Stephan has a broad background in the field of computational chemistry with a focus on non-covalent interactions and quantum-mechanical methods.

University of Vienna, Austria

Theres Friesacher

Title to be announced

Theres Friesacher is a PhD student in the Molecular Modeling research group of Anna Weinzinger at the University of Vienna. She took up her PhD in June 2020 as a member of the doctoral program "Ion channels and transporters as molecular drug targets" (MolTag). During her undergraduate studies, Theres obtained a rich education with the main focus on bioinformatics, data analysis and programming. The emphasis of her current research is on the investigation of rare diseases associated with potassium channels using classical and coarse-grained MD simulations. Theres has contributed to two peer-reviewed papers and is currently working in the group of Nathan Dascal at the University of Tel Aviv in the scope of an abroad internship.

BioSolveIT, Germany

Marcus Gastreich

Title to be announced

Marcus Gastreich is BioSolveIT's Senior Director of Application Science acting as a strategic interface between pharma clients and IT development. BioSolveIT is a globally acting provider of drug modeling software and services and leads the field of Chemical Space navigation technologies. Marcus holds a diploma degree in chemistry from the University of Bonn, Germany. He did his doctorate in Theoretical Chemistry under supervision of Prof. Christel M. Marian on ab initio NMR simulation of solids and force field development for amorphous materials, with a minor in Bioinformatics. In the late 90’s, he went to London for a research stay with Julian Gale at Imperial College. In 1999, shortly before BioSolveIT had been founded as a spin-off from Fraunhofer Gesellschaft (FhG) in 2001, he joined Prof. Tom Lengauer's chem- and bioinformatics group in St. Augustin, Germany, where BioSolveIT's popular FlexX molecular docking program had initially been developed. Gastreich is (co-/)author of several dozens of scientific publications and has contributed to several books; his review on Chemical Space exploitation in Drug Discovery Today stayed in the top 10 of the most downloaded articles for months. Marcus's major interests lay in visually appealing, scientific app design, visualization of molecular information, and exploiting fast, interactive algorithms to help in drug design and development. His fingerprint can be clearly made out on tools such as SeeSAR, infiniSee, and PepSee, a therapeutic peptide analysis and design software. Marcus travels worldwide to understand users' & clients' needs, and to give presentations and workshops. He has insight into small and large organizations of both academic and industrial flavors. His responsibilities span from the US, across Europe, and to Japan.

KNIME, Berlin, Germany

Daria Goldmann

Predicting bioactivity in KNIME Analytics Platform

Daria Goldmann has background in computational chemistry and molecular modeling and is a data scientist in the Life Sciences team at KNIME. She joined KNIME in Berlin in 2017. Before that she worked as a computational toxicologist at Bayer CropScience. She developed her passion to visual programming with KNIME during her PhD research at the University of Vienna.

Bayer AG, Wuppertal, Germany

Alexander Hillisch

Title to be announced

Alexander Hillisch is a Vice President and Head of Computational Molecular Design at Bayer AG, Wuppertal, Germany. His team supports small molecule and biologics drug discovery in cardiology with computational chemistry, chemoinformatics, machine learning, in silico ADMET and structural bioinformatics techniques. From 1998 to 2003 he headed a research group at EnTec GmbH, Jena, Germany, a subsidiary of Schering AG, Berlin. There he was project manager in preclinical research and involved in the computer-aided design and pharmacological characterization of drugs against gynecological diseases and cancer. He conducted his Ph.D. thesis at the Institute of Molecular Biotechnology (IMB), Jena in the area of biophysics (NMR, FRET) and molecular modeling. Alexander Hillisch received his Ph.D. in Biochemistry with Prof. Peter Schuster in 1998 and his diploma in Pharmacy in 1995 from the University of Vienna, Austria. He is co-author of 48 research papers, 2 books and 62 pharmaceutical compound patents which led to 6 clinical development candidates. Alexander teaches “Molecular pharmacology and Drug Design” at the University of Cologne from which he received a honorary professorship in 2010. He is a member of the board of directors at the Structural Genomics Consortium (SGC, Toronto & Oxford), and at the scientific advisory board of Cresset and EUROPIN.

Sankalp Jain

Title to be announced

more information will follow

University of Primorska, Slovenia

Dušanka Janežič

Protein Binding Sites Tools for Innovative Drug Design

Dušanka Janežič is full professor at the Faculty of Mathematics, Natural Sciences and Information Technologies at the University of Primorska (Slovenia). Has published 2 scientific books and 130 publications in SCI journals with over 2500 pure citations in Web of Science database, and h-index 22. One of the Editors in the ACS Journal of Chemical Information and Modeling (2001-2014). In 2013, Recipient of Žiga Zois Award for outstanding research achievements in mathematics in natural sciences. In 1999, Recipient of Ambassador in Science of the Republic of Slovenia Award. Since 2013 she is appointed by the government of Republic of Slovenia as council member of the National Agency of Qualitative Evaluation of Higher Education in Slovenia. She worked in the USA as a visiting researcher at the National Institute of Standards and Technology. As a Senior Fulbright Scholar she conducted research in the USA at the National Institutes of Health. She worked at the Technical University of Munich, Germany as a DAAD fellow. Her current research interests include graph theory development, prediction of protein-protein and protein-ligand binding sites, biomolecular simulations, and the application of these techniques to problems in pharmaceutical research and drug development.

Philipp Jäger

Title to be announced

more information will follow

University of Vienna, Austria

Johannes Kirchmair

In silico prediction of drug metabolism

Johannes Kirchmair is an associate professor in cheminformatics at the Department of Pharmaceutical Sciences, Division of Pharmaceutical Chemistry of the University of Vienna and head of the Computational Drug Discovery and Design Group (COMP3D). After earning his PhD from the University of Innsbruck (2007), Johannes started his career as an application scientist at Inte:Ligand GmbH (Vienna). In 2010 he joined BASF SE (Ludwigshafen) as a postdoctoral research fellow. Thereafter he worked as a research associate at the University of Cambridge (2010-2013) and ETH Zurich (2013-2014). Johannes held a junior professorship in applied bioinformatics at the University of Hamburg (2014 to 2018) and an associate professorship in bioinformatics at the University of Bergen (2018 to 2019). His main research interests include the development and application of computational methods for the prediction of the biological activities, metabolic fate and toxicity of small molecules (including natural products) in the context of drug discovery.

Markus Kossner

Title to be announced

more information will follow

University of Vienna, Austria

Thierry Langer

Title to be announced

Thierry Langer is full professor for Pharmaceutical Chemistry and head of the department of Pharmaceutical Sciences at University of Vienna, Austria. Before that, he was CEO of Prestwick Chemical, France. He is author of more than 200 original papers and has long term expertise in computational medicinal chemistry. In 2003, with colleagues he founded the software development and consulting company Inte:Ligand GmbH. which he led until 2008. He was the coordinator of the Austrian academic drug discovery initiative wings4innovation and is also currently coordinating the EU IMI2 consortium NeuroDeRisk.

Bayer AG, Germany

Floriane Montanari

"Career Talk"

Floriane Montanari is a research scientist with years of experience in cheminformatics. She has a passion for useful machine learning approaches applied at all stages of the drug discovery pipeline. Since May 2017 she is working at Bayer, where she has been lucky enough to improve the daily routine of chemists company-wide by productionizing her work on deep learning for ADMET properties. Floriane is co-author of more than fifteen scientific publications and in 2016 she received a PhD from the University of Vienna, with a thesis focusing on ABC-transporters inhibition and best practices in model validation. She enjoys participating in competitions and in 2014 she submitted the best predictive model in the Teach-Discover-Treat challenge on Malaria HTS prediction.

University of Natural Resources and Life Sciences, Vienna, Austria

Chris Oostenbrink

Applications of free energy calculations from molecular dynamics simulations

Chris Oostenbrink is professor at the University of Natural Resources and Life Sciences in Vienna and heads the Institute of Molecular Modeling and Simulation (BOKU). He has published almost 200 peer-reviewed papers involving computational approaches to describe complex biomolecular systems. He was brought to BOKU on a Vienna Science Chair by the Vienna Science and Technology Fund (WWTF) in 2009 and was a recipient of a Starting Grant of the European Research Council (ERC). He heads the doctoral program Biomolecular Technology of Proteins (BioToP) in which 50 doctoral candidates are currently enrolled. His main research interests are the structure and function of complex biomolecular systems, through molecular simulations and the accurate description of molecular interactions.

Sue Peffer

Title to be announced

more information will follow

University of Montreal, Canada

Doris Schütz

"Career Talk"

Doris Schuetz studied pharmacy at the University of Vienna. After she had finished her Master’s degree, she went to work in different pharmacies for more than 5 years, before she returned to the Department of Pharmaceutical Chemistry. She completed her PhD in the Pharmacoinformatics Research Group beginning of 2018 and while working as an application scientist for Inte:Ligand in 2017 and 2018. Since September 2018 she is part of the computational chemistry team at the Institute for Research in Immunology and Cancer (IRIC) in Montréal, Canada. Doris finished her postdoctoral studies end of 2019 and has become a research advisor after that. She is working in structure-based drug design, with a strong focus on oncology and cardiovascular targets. She is participating in academic projects, and working in close collaboration with big pharmaceutical companies. Her research focuses on macrocycle design and optimization, protein-protein interfaces, and small molecule hit to lead optimization.

Matt Segall

Title to be announced

more information will follow

Martin-Luther-University of Halle-Wittenberg, Germany

Wolfgang Sippl

Protein-protein docking studies to analyze target degradation by proteolysis targeting chimera (PROTAC)

Wolfgang Sippl is Professor for Medicinal Chemistry at the Martin-Luther-University of Halle-Wittenberg (Germany). He obtained a Ph. D. in 1997 in Pharmaceutical Chemistry at the University of Düsseldorf in the group of Hans-Dieter Höltje and was a post-doctoral fellow at the Université Louis-Pasteur in Strasbourg (France) where he worked with Camille G. Wermuth. Since 2003 he is Full Professor at the University of Halle-Wittenberg and since 2010 he is Director of the Institute of Pharmacy in Halle. He has published more than 180 articles mainly related to drug design, virtual screening and structure-based optimization of epigenetic modulators. He has edited four books including and gave more than 100 invited lectures. His research focuses on the drug design of epigenetic modulators, which not only led to the development of successful virtual screening methods, but also resulted in the development and biological characterization of novel epigenetic modulators for the treatment of cancer and parasitic diseases.

Freya Trasischker

Title to be announced

more information will follow

Uppsala University, Sweden

Alžběta Türková

"Career Talk"

Alžběta Türková is a postdoc in Peter Kasson lab at Uppsala University, supported by Wenner-Gren postdoctoral fellowship. Her current research interest lies in membrane fusion processes between enveloped viruses and host cells. Method-wise, Alžběta seeks to integrate physics-based modeling with data science approaches to deliver a comprehensive insight into the molecular mechanisms of infectious diseases. In 2017-2020, Alžběta pursued her PhD study in Barbara Zdrazil lab at the University of Vienna. PhD thesis of Alžběta was oriented on exploring small (organic) molecule interactions with hepatocellular solute carrier transporters by combining structure-based modeling and cheminformatic approaches. In 2016-2017, Alžběta spent three short-term research stays at EMBL-EBI (Hinxton) to contribute to the development of the Complex Portal database of protein-protein interaction data. In 2015-2017, Alžběta performed multiscale simulations of membrane pore formation induced by antimicrobial peptides in the framework of her undergraduate studies at Masaryk University in Brno (Robert Vacha Lab). Alžběta is a (co-/)author of seven peer-reviewed publications covering the above-mentioned projects.

Charité Universitätsmedizin Berlin, Germany

Andrea Volkamer

Title to be announced

Andrea Volkamer is an assistant professor in structural bioinformatics and in silico toxicology at the Institute of Physiology, Charité Universitätsmedizin Berlin. After earning her PhD from the University of Hamburg (2013), with focus on computational active site and druggability predictions, Andrea 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.

Freie Universität Berlin, Germany

Gerhard Wolber

Title to be announced

Gerhard Wolber is professor for Pharmaceutical Chemistry and head of the computational chemistry group at the Institute of Pharmacy at the Freie Universität Berlin since 2010. After his studies of pharmacy at the University of Innsbruck and Computer Science at the Technical University of Vienna, he received his PhD in pharmaceutical chemistry at the University of Innsbruck. In 2003 he co-founded the molecular modeling software company Inte:Ligand. In 2008 he changed back to academia as assistant professor at the University of Innsbruck before changing to the Freie Universität Berlin in 2010. His lab bridges algorithmic design and applied computational drug discovery to develop quantitative models for the effects of small molecules on macromolecules and cellular pathways. To achieve this, the group uses a combination of biophysical in vitro methods with statistical molecular mechanics and heuristically derived interaction patterns (3D pharmacophores, dynophores).

University of Vienna, Austria & EMBL-EBI, Hinxton, Cambridge, UK

Barbara Zdrazil

Deciphering the molecular basis of ligand-recognition and selectivity in hepatic Organic Anion Transporting Polypeptides

Barbara Zdrazil is a group leader at the University of Vienna, and works as a safety data scientist for the European Bioinformatics Institute (EMBL-EBI). Barbara’s research is concentrated on integrating Data Science approaches into the Computational Molecular Design process. She focuses on off-targets (mainly hepatic uptake transporters of the SLC family), and develops automatized computational techniques to link heterogeneous data sources, perform bioactivity profiling, and generate predictive models – especially for toxicity predictions. In addition, Barbara is interested in large-scale data analyses including time trend analyses by utilizing public domain data. At EMBL-EBI, Barbara is contributing to Open Targets, a project which aims to enable systematic target identification and prioritization. Barbara received her PhD from the University of Vienna. During her PhD, Barbara mainly focused on ligand-based models for P-glycoprotein inhibitors in Gerhard Eckers’ lab. In her postdoctoral studies at the University of Düsseldorf under the supervision of Hans-Dieter Höltje she focused on structure-based modelling of DNA polymerase inhibitors. Barbara contributed to many EU-funded projects (including eTOX, OpenPHACTS, EU-ToxRisk) and is leading a nationally funded FWF project focusing on modelling of hepatic transporters since 2017. In 2019, Barbara accomplished her Habilitation in Pharmacoinformatics at the University of Vienna.


Contact us

If you have any questions regarding the EUROPIN Summer School on Drug Design, please don’t hesitate to contact us at summerschool@europin.at

EUROPIN – a structured, highly interconnected training through research PhD program on the efficient and innovative use of information technologies and computational approaches in the drug discovery, design and development processes.

Organised by

Pharmacoinformatics Research Group 

Following a holistic pharmacoinformatic approach we combine structural modeling of proteins, structure-based drug design, chemometric and in silico chemogenomic methods, statistical modeling and machine learning approaches to develop predictive computational systems for transporters and ion channels.

The validation and optimisation of the obtained in silico models by strong links to experimental groups is an integral part of these activities.

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