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

18:00Welcome & Introduction
18:15Johannes Kirchmair – University of Bergen
In silico prediction of drug metabolism
19:00Get-together Party

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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
17:00Poster session 1
Beer and Pretzel

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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

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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

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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
12:15Florentina 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
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

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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
11:00Eva-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

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