ONLINE EDITION

EUROPIN Summer School on Drug Design – Vienna

September 13 – 17, 2021

Program

Status: final

Please find the agenda of the Summer School on Drug Design 2021 in Vienna underneath or download the latest version here. All times on this program are in the local time zone (CEST - Central European Summer Time)! Please see Timezone Information for guidance.

Since we will unfortunately not be able to personally welcome our participants in Vienna this year, there will be a virtual city tour through Vienna as a special extra. The program will of course also contain breaks and socializing events - read more at Organisation.

Workshop Timetable
Monday, September 13
08:15 - 08:30 Welcome
08:30 - 09:00 Thierry Langer – University of Vienna Adventures in Computer-Assisted Molecular Design
09:00 - 09:30 Stefan Boresch – University of Vienna Setting up MD Simulations of Biomolecules
09:30 - 10:00 Chris Oostenbrink – BOKU Vienna Applications of free energy calculations from molecular dynamics simulations
10:00 - 10:30 Coffee Break
10:30 - 11:00 Andrea Cavalli – University of Bologna Dynamic docking and free energy estimation approaches to drug discovery
11:00 - 11:30 Daria Goldmann – KNIME Predicting bioactivity in KNIME Analytics Platform
11:30 - 12:00 Marcus Gastreich – BioSolveIT Navigating Septillion-Sized Chemical Spaces
12:00 - 12:30 Matt Segall – Optibrium Multi-parameter Optimisation in Drug Discovery: Targeting compounds with a high chance of success
12:30 - 13:30 Lunch Break
13:30 - 15:00 Workshops Simultaneously: BioSolveIT beginners / Optibrium beginners / KNIME beginners
15:00 - 15:30 Coffee Break
15:30 - 17:00 Workshops Simultaneously: BioSolveIT advanced / Optibrium advanced / KNIME advanced
17:00 - 17:30 Break
17:30 Special Virtual City Tour through Vienna
Tuesday, September 14
08:30 - 09:00 Gerhard Ecker – University of Vienna Integrated approaches for toxicity prediction
09:00 - 09:30 Andrea Volkamer – Charité Universitätsmedizin Berlin In silico Tools to Support Risk Assessment of Small Molecules
09:30 - 10:00 Johannes Kirchmair – University of Vienna In silico prediction of drug metabolism
10:00 - 10:30 Coffee Break
10:30 - 11:00 Manuel Pastor – Universitat Pompeu Fabra Application of knowledge-based computational methods in Toxicology
11:00 - 11:30 Philipp Jäger – Boehringer-Ingelheim Integrative data approaches for smart PROTAC designs
11:30 - 12:00 Gunther Stahl – OpenEye Virtual Screening - From small to LARGE scale - from local to the cloud
12:00 - 12:30 Stephan Ehrlich – Schrödinger Structure-based screening of large chemical libraries
12:30 - 13:30 Lunch Break
13:30 - 15:00 Workshops Simultaneously: Schrödinger beginners / OpenEye / eTRANSAFE Flame
15:00 - 15:30 Coffee Break
15:30 - 17:00 Workshops Simultaneously: Schrödinger advanced / OpenEye
17:00 - 17:30 Break
17:30 - 19:00 Career Session Panel discussion with: Margot Ernst (Medical University of Vienna), Daria Goldmann (KNIME), Alexander Hillisch (Bayer AG), Martin Kotev (Evotec), Floriane Montanari (Bayer AG), Doris Schütz (IRIC - University of Montreal), Alžběta Türková (Uppsala University); Moderation: Gerhard Ecker (University of Vienna)
Wednesday, September 15
08:30 - 09:00 Margot Ernst – Medical University of Vienna Homology modeling in the gray zone of low sequence similarity
09:00 - 09:30 Wolfgang Sippl – Martin Luther University of Halle-Wittenberg Structure based design of selective ligands for epigenetic targets
09:30 - 10:00 Gerhard Wolber – Freie Universität Berlin In silico pharmacology: Pyrod and dynophores as powerful computational microscopes to decode receptor function
10:00 - 10:30 Coffee Break
10:30 - 11:00 Barbara Zdrazil – University of Vienna Deciphering the molecular basis of ligand-recognition and selectivity in hepatic Organic Anion Transporting Polypeptides
11:00 - 11:30 F. Javier Luque – University of Barcelona / Pharmacelera From simple solvation models to applications in target druggability and screening of drug-like compounds
11:30 - 12:00 Sharon Bryant – Inte:Ligand De-Risking Compound Structures for Neurotoxicity: The NeuroDeRisk Inte:Ligand Profiler
12:00 - 12:30 Andrew Henry – Chemical Computing Group MOEsaic: Guiding Multi-Parameter Optimization in Ligand-Based Design
12:30 - 13:30 Lunch Break
13:30 - 15:00 Workshops Simultaneously: CCG / LigandScout beginner / Pharmacelera
15:00 - 15:30 Coffee Break
15:30 - 17:00 Workshops Simultaneously: CCDC / LigandScout advanced
17:00 - 17:30 Break
17:30 Poster Session 1 Posters 1-36
Thursday, September 16
08:30 - 09:00 Dušanka Janežič – University of Primorska Protein Binding Sites Tools for Innovative Drug Design
09:00 - 09:30 Alexander Hillisch – Bayer AG Design and Preclinical Characterization Program Towards BAY 2433334, an Oral Factor XIa Inhibitor for the Prevention and Treatment of Thromboembolic Disorders
09:30 - 10:00 Claire Colas – University of Vienna Structure based ligand discovery methods applied to Solute Carrier Transporters
10:00 - 10:30 Coffee Break
10:30 - 11:00 Floriane Montanari – Bayer AG An introduction to explainable AI for small molecules
11:00 - 11:30 Daniela Digles – University of Vienna Analysing Solute Carrier (SLC) substrates with KNIME
11:30 - 12:00 Stuart Firth-Clark – Cresset Using Spark™ and Flare™ to design and prioritize novel molecules in a drug design project
12:00 - 12:30 Lorena Zara – Discngine Learn how to navigate the vast and rich protein structural space with 3decision
12:30 - 13:30 Lunch Break
13:30 - 15:00 Workshops Simultaneously: Cresset beginner / Discngine beginner 1 / eTRANSAFE Sandbox
15:00 - 15:30 Coffee Break
15:30 - 17:00 Workshops Simultaneously: Cresset advanced / Discngine beginner 2 (group 1)
17:00 - 17:30 Break
17:30 Poster Session 2 Posters 37-72
Friday, September 17
08:30 - 09:00 Abhik Mukhopadhyay – CCDC Ligand based virtual screening in Drug discovery
09:00 - 09:30 Klaus-Jürgen Schleifer – BASF Learning from Ligands
09:30 - 10:00 Gerhard Hessler – Sanofi Computational Design of macrocyclic compounds
10:00 - 10:30 Coffee Break
10:30 - 10:45 Oliver Wieder – University of Vienna Improved lipophilicity and aqueous solubility prediction with composite graph neural networks.
10:45 - 11:00 Theresa Noonan – Freie Universität Berlin (EUROPIN Student) Inhibiting Bacterial Ribosomal Assembly as a Novel Antibiotic Approach
11:00 - 11:15 Theres Friesacher – University of Vienna Molecular Dynamic Simulations of Ion Channels: Investigating a Rare Disease Mutation through the Computational Microscope
11:15 - 11:30 Dominique Sydow - Charité Universitätsmedizin Berlin KiSSim: Subpocket-Enhanced Kinase Similarity Assessment for Off-Target Prediction
11:30 - 11:45 Barbara Füzi – University of Vienna (EUROPIN Student) Pathway and network studies of toxic compounds
11:45 - 12:00 Doha Naga – Hofmann La Roche / University of Vienna Automated machine learning in drug discovery
12:00 - 12:15 Stefan Michael Kohlbacher – University of Vienna QPhAR: Quantitative Pharmacophore Activity Relationship
12:15 - 12:30 Christian Permann – University of Vienna Greedy 3-Point Search (G3PS) - A novel algorithm for pharmacophore alignment
12:30 - 13:30 Closing & Lunch Break
13:30 - 16:30 EUROPIN Presentations from EUROPIN students and applicants (see agenda below)
16:30 - 18:00 Workshops Discngine beginner 2 (group 2)
Friday, September 17 (Presentations from EUROPIN students)
13:30 - 13:45 Szymon Pach – Freie Universität Berlin Tracing interactions of SARS Cov2 spike protein in complex with animal ACE2 ortholgs
13:45 - 14:00 Nguyen Trung Ngoc – Freie Universität Berlin ACE2-variants indicate potential SARS-CoV-2 susceptibility in animals: data analysis
14:00 - 14:15 Pablo Rodríguez Belenguer – Pompeu Fabra University Combining machine learning models for improving their predictive quality and usefulness in biomedical applications
14:15 - 14:30 Kristina Puls – Freie Universität Berlin Mechanistic investigation and development of tailored modulators of the Kappa opioid receptor
14:30 - 14:45 Nejra Granulo – University of Vienna The macrocyclic landscape of SLCs
14:45 - 15:00 Alexander Wolf – Freie Universität Berlin In silico modelling of human Cytochrome P450 enzymes
15:00 - 15:15 Break
15:15 - 15:30 Aljoša Smajić – University of Vienna Decentralized machine learning approaches for toxicity predictions
15:30 - 15:45 Francesca Galvani – University of Parma Multiscale simulations for the design of new drug-like compounds
15:45 - 16:00 Jiahui Huang – University of Vienna Structure landscape analysis and functional mapping of mutations on SLC transporters
16:00 - 16:15 Gian Marco Elisi – University of Parma Free-energy simulations on melatonin receptors ligands
16:15 - 16:30 Closing & Break
16:30 - 17:30 EUROPIN Board Meeting Closed Session
Timezone Information

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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