Please find the agenda of the Summer School on Drug Design 2019 in Vienna underneath. You can either download the .pdf version or bookmark this site to have easy access.
Sunday, 15.09.2019
| 16:00 | Registration |
| 18:00 | Welcome & Introduction |
| 18:15 | Johannes Kirchmair – University of Bergen In silico prediction of drug metabolism |
| 19:00 | Get-together Party |
Monday, 16.09.2019
| 09:00 | Thierry Langer – University of Vienna / Inte:Ligand Adventures in Computer-Assisted Molecular Design |
| 09:30 | Claire Colas – University of Vienna Structure, Function and Ligand Discovery for Solute Carrier Transporters |
| 10:00 | David Machalz – Freie Universität Berlin (Europin) Targeting Cytochrome P450 4Z1 as Novel Cancer Target |
| 10:15 | Jennifer Hemmerich – University of Vienna (Europin) Cover: Conformational OVERsampling of toxicological datasets for deep learning |
| 10:30 | Coffee break |
| 11:00 | Dušanka Janežič – University of Primorska Protein interaction atlas for prediction of genetic variations involved in drug interactions and disease development |
| 11:30 | Matt Segall – Optibrium Multi-parameter Optimisation in Drug Discovery: Targeting compounds with a high chance of success |
| 12:00 | Gunther Stahl – OpenEye Virtual Screening – do I REAL-ly need large scale? |
| 12:30 | Lunch |
| 14:00 | Stephan Ehrlich – Schrödinger Hydrogens Matter – Considering Tautomers and Protomers in Drug Discovery |
| 14:30 | Coffee break |
| 15:00 | Workshops: OpenEye, Optibrium, Schrödinger |
| 17:00 | Poster session 1 Beer and Pretzel |
Tuesday, 17.09.2019
| 09:00 | Gerhard Ecker – University of Vienna Computational Toxicology – from models to workflows |
| 09:30 | Doris Schütz – IRIC – University of Montreal Integrating Interaction Hotspots of the Ras/SOS Complex to Rationalize Small Molecule Design |
| 10:00 | Floriane Montanari – Bayer AG Deep learning for computational chemistry: compound representation, ADMET profiles and automatic optimization |
| 10:30 | Coffee break |
| 11:00 | Martyna Pawletta – KNIME Cheminformatics in the open-source KNIME Analytics Platform |
| 11:30 | Daniela Digles – University of Vienna Accessing public databases with KNIME |
| 12:00 | Daniela Dolciami – University of Perugia (Europin) Virtual Screening Campaigns for the Identification of New Immunomodulatory Drugs Targeting AhR |
| 12:15 | Szymon Pach – Freie Universität Berlin (Europin) Design of novel NS2B-NS3 flaviviral protease inhibitors |
| 12:30 | Lunch |
| 14:00 | Andrea Cavalli – University of Bologna / BiKi Technologies Thermodynamics and Kinetics of Drug-Target Binding via Molecular Simulations |
| 14:30 | Coffee break |
| 15:00 | Workshops: BiKi Technologies, KNIME, Schrödinger |
| 17:00 | Zoe Cournia – Biomedical Research Foundation Athens Women at the Interface of Computational Chemistry and Drug Discovery |
Wednesday, 18.09.2019
| 09:00 | Margot Ernst – Medical University of Vienna Ligand bound proteins – the underestimated skill of template choice and analysis in homology based approaches |
| 09:30 | Wolfgang Sippl – Martin Luther University of Halle-Wittenberg Design of selective histone deacetylase inhibitors – lessons learned from X-ray crystallography and molecular modelling |
| 10:00 | Gerhard Wolber – Freie Universität Berlin Exploring dynamic 3D interaction patterns for mechanistic understanding of protein-ligand binding |
| 10:30 | Coffee break |
| 11:00 | Zoe Cournia – Biomedical Research Foundation Athens Lessons learned from protein-ligand complex prediction and lead optimization with FEP in the D3R Challenge |
| 11:30 | Barbara Zdrazil – University of Vienna Intertwining Data Science and Computational Molecular Design – Recent Examples from Modeling Hepatic Uptake Transporters |
| 12:00 | Stefanie Kickinger – University of Vienna (Europin) Structural and molecular aspects of GABA transporter subtype selectivity |
| 12:15 | Trung Ngoc Nguyen – Freie Universität Berlin (Europin) Dihedral angle dynamics of GPCR activation hotspots |
| 12:30 | Lunch |
| 14:00 | Sharon Bryant – Inte:Ligand Advanced 3D-Pharmacophores and Their Use In Drug Discovery Research |
| 14:30 | Coffee break |
| 15:00 | Workshops: BioSolveIT, LigandScout, KNIME |
| 18:00 | Poster session 2 Beer and Pretzel |
Thursday, 19.09.2019
| 09:00 | Stefan Boresch – University of Vienna Setting up MD Simulations of Biomolecules |
| 09:30 | Chris Oostenbrink – BOKU Vienna Applications of free energy calculations from molecular dynamics simulations |
| 10:00 | Eva Hellsberg – University of Vienna (Europin) Computational studies of molecular interactions in the human serotonin transporter |
| 10:15 | Chiara Luise – Martin-Luther Universität Halle-Wittenberg (Europin) Computer-based approaches for the search of new Spindlin1 inhibitors |
| 10:30 | Coffee break |
| 11:00 | Anna Weinzinger – University of Vienna Computational studies on ion channels |
| 11:30 | Alexander Hillisch – Bayer AG Bayer’s “Next Generation Library Initiative”: Selected Examples of Computational Compound Design |
| 12:00 | Alžběta Türková – University of Vienna (Europin) Multiscale Computer-based Studies to Identify Ligand Interactions and Selectivity Among Hepatic Organic Anion Transporting Polypeptides |
| 12:15 | Florentina Troger – University of Vienna Combining structure- and ligand-based methods for toxicity prediction linked to human mitochondrial respiratory complex I inhibition and in vitro validation |
| 12:30 | Lunch |
| 14:00 | Marcus Gastreich – BioSolveIT Chemical Space Navigation — A Journey to 1020 Possibilities |
| 14:30 | Coffee break |
| 15:00 | Workshops: BioSolveIT, LigandScout, ProBiS |
| 17:00 | Hugo Kubinyi Reflections on Discovery in Science |
| 19:00 | Congress Dinner at Heuriger |
Friday, 20.09.2019
| 09:00 | Peter Ettmayer – Boehringer-Ingelheim PROTACs – a New Therapeutic Modality |
| 09:30 | Arthur Garon – University of Vienna Novel Graph Representation of 3-D Pharmacophore Models Extracted from Molecular Dynamics Simulation |
| 10:00 | Klaus-Jürgen Schleifer – BASF Computational Chemistry @ BASF |
| 10:30 | Coffee break |
| 11:00 | Eva-Maria Plessl – University of Vienna Structure-activity relationship of the hERG activator ICA-105574 |
| 11:30 | Philipp Schmalhorst – Boehringer-Ingelheim Extracting hidden design opportunities from protein structure ensembles |
| 12:00 | Gerhard Hessler – Sanofi Efficient Mining of Chemical Space |
| 12:30 | Lunch |
| 14:00 | Europin application talks |
Please check the following pages to find more information on: