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Please mind – this program is preliminary



Sunday, 15.09.2019

16:00Registration
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
09:30 Jennifer Hemmerich – University of Vienna
09:45 David Machalz – Freie Universität Berlin
10:00 Claire Colas – University of Vienna
Structure, Function and Ligand Discovery for Solute Carrier Transporters
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, Schrödinger, Optibrium
17:00Poster session 1
Beer and Pretzel

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Tuesday, 17.09.2019

09:00 Gerhard Ecker – University of Vienna
09:30 Doris Schütz – University of Montreal
10:00 Floriane Montanari – Bayer AG
Deep learning for computational chemistry: compound representation, ADMET profiles and automatic optimization
10:30 Coffee break
11:00 Daniela Dolciami – University of Perugia
11:15 Szymon Pach – Freie Universität Berlin
11:30 Martyna Pawletta – KNIME
Cheminformatics in the open-source KNIME Analytics Platform
12:00 Daniela Digles – University of Vienna
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:
KNIME, BiKi Technologies
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
12:15 Trung Ngoc Nguyen – Freie Universität Berlin
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:
LigandScout
17:00 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 Anna Weinzinger – University of Vienna
Computational studies on ion channels
10:30 Coffee break
11:00 Eva Hellsberg – University of Vienna
11:15 Chiara Luise – Martin-Luther Universität Halle-Wittenberg
Computer-based approaches for the search of new Spindlin1 inhibitors
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
12:15
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

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Friday, 20.09.2019

09:00 Peter Ettmayer – Boehringer-Ingelheim
PROTACs – a New Therapeutic Modality
09:30
10:00 Klaus-Jürgen Schleifer – BASF
10:30 Coffee break
11:00 Philipp Schmalhorst – Boehringer-Ingelheim
Extracting hidden design opportunities from protein structure ensembles
11:30 Gerhard Hessler – Sanofi
Efficient Mining of Chemical Space
12:00
12:30 Lunch
14:00 Europin application talks

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We are currently working on the schedule for the Summer School.

Meanwhile please check the following pages to find more information:

To get an idea on how the program of our Summer Schools normally look like you can check out our previous Summer Schools.