EUROPIN Summer School on Drug Design – Vienna

September 10 – 15, 2023

Sunday, 10.09.2023

16:00 Registration
18:00 Welcome & Introduction
18:15 Rarey, Matthias - University of Hamburg Algorithms that Matter: Examples from Cheminformatics and Structure-Based Design
19:00 Get-together Party

Monday, 11.09.2023

09:00 Langer, Thierry - University of Vienna The Versatile World of Pharmacophore Models
09:30 Wolber, Gerhard - Freie Universität Berlin Interaction patterns from molecular dynamics as computational microscopes for drug design
10:00 Herrero, Enric - Pharmacelera Exploring the Exa-space with 3D molecular descriptors
10:30 Coffee Break
11:00 Türková, Alžběta - Celeris Therapeutics Exploiting deep learning to drive structure-based design of proximity-inducing compounds
11:30 Segall, Matt - Optibrium Deep Learning Imputation: Using AI to Derive Valuable Insights from Drug Discovery Data
12:00 Smajić, Aljoša - University of Vienna & EUROPIN Identifying Differences in the Performance of Machine Learning Models for off-Targets trained on publicly available and proprietary datasets
12:15 Huang, Jiahui - University of Vienna & EUROPIN ProteoMutaMetrics: Machine Learning Approaches for Solute Carrier Family 6 Mutation Pathogenicity Prediction
12:30 Lunch Break
14:00 Zara, Lorena - Discngine How to fully exploit structural information to inspire your next design
14:30 Coffee Break
15:00 Workshops Optibrium / Discngine / Pharmacelera
17:00 Poster Session # - #

Tuesday, 12.09.2023

09:00 Boresch, Stefan - University of Vienna Setting up MD Simulations of Biomolecules
09:30 Oostenbrink, Chris - University of Natural Resources and Life Sciences in Vienna Applications of Free-Energy Calculations from Molecular Dynamics Simulations
10:00 Weinzinger, Anna - University of Vienna Challenges in drug repurposing for rare diseases – the GNB1/KCNJ6 example
10:30 Coffee Break
11:00 Lepšík, Martin - Czech Academy of Sciences, Czech Republic Semiempirical Quantum Mechanical Scoring in Structure-based Drug Design
11:30 Si Chaib, Zeineb - Schrödinger Expanding the Domain of Applicability of Structure-based Drug Design with IFD-MD
12:00 Stanciakova, Katarina - OpenEye Introduction to Virtual Screening in a Parallel Universe
12:30 Lunch Break
14:00 Bryant, Sharon D. - Inte:Ligand Advanced 3D-Pharmacophores in Drug Discovery and De-risking Neurotoxicity
14:30 Coffee Break
15:00 Workshops OpenEye / Inte:Ligand / Schrödinger
17:30 de Pascual-Teresa, Beatriz - Universidad CEU San Pablo, Spain & EFMC MMPs, CK and HDACs as anticancer targets: From enzyme and multitarget inhibitors through degraders

Wednesday, 13.09.2023

08:30 Amberg, Alexander - Sanofi, Germany Application of AI and ML on data from digitalized toxicology study reports for drug safety assessment
09:00 Schleifer, Klaus-Juergen - BASF, Germany Learn from the Ligands
09:30 Füzi, Barbara - Sanofi, Germany Pathway and network-based approaches in systems toxicology
10:00 Digles, Daniela - University of Vienna Connecting Solute Carrier (SLC) resources with KNIME
10:30 Coffee Break
11:00 Zdrazil, Barbara - EMBL-EBI, United Kingdom Big data in Chemical Biology: open resources at EMBL-EBI
11:30 Midgley, Scott & Hills, Oliver - Cresset, United Kingdom Using Spark™ and Flare™ to design and prioritize novel molecules in a drug design project
12:00 Granulo, Nejra - University of Vienna & EUROPIN Macrocycles as ligands for attractive drug targets
12:15 Puls, Kristina - Freie Universität Berlin & EUROPIN Salvinorin A-Based Virtual Screening to Identify New Scaffold Non-Basic Kappa Opioid Receptor Ligands
12:30 Lunch Break
14:00 Gastreich, Marcus - BioSolveIT, Germany Green Navigation of Zetta-sized On-Demand Chemical Spaces
14:30 Coffee Break
15:00 Workshops Cresset / BioSolveIT / Schrödinger /Inte:Ligand
17:00 Poster Session # - #

Thursday, 14.09.2023

08:30 Bergner, Andreas - Boehringer Ingelheim, Austria Augmented Intelligence joins Brain Intelligence - Predictive modelling with AI & BI @ BI
09:00 Scalvini, Laura - University of Parma, Italy Enzymes degrading endogenous lipid mediators as anti-inflammatory targets. The case study of N-acylethanolamine acid amidase.
09:30 Trivisani, Claudia - University of Siena, Italy Exploring structure-based methods for the in-silico prediction of steatosis
10:00 Hemmerich, Jennifer - BASF, Germany In silico, in vitro, in vivo. How FAIR machine learning supports the prediction of toxicity.
10:30 Coffee Break
11:00 Sosnin, Sergey - University of Vienna Practical Applications of Nonlinear Dimensionality Reduction Methods for Visualizing Chemical Space
11:30 Wieder, Marcus - Memorial Sloan Kettering Cancer Center, New York, USA and Exscientia, Vienna, Austria Combining physics based modeling with machine learning
12:00 Jokiel, Johannes - Universität Münster & EUROPIN Understanding natural variants of drug targets and their consequences for drug action
12:15 Elisi, Gian Marco - University of Parma & EUROPIN MT2 receptor activation mechanism investigated through free-energy simulations
12:30 Lunch Break
14:00 Janežič, Dušanka - University of Primorska, Slovenia Next-Generation ProBiS and Its Application in the Million-Protein Space
14:30 Coffee Break
15:00 Workshops Probis / KNIME (Digles)
17:30 Hillisch, Alexander - UCB Pharma, Germany CACHE - A benchmarking initiative to enable the development of computational methods for hit-finding.
19:00 Congress Dinner

Friday, 15.09.2023

08:30 Hogner, Anders - AstraZeneca Augmented Drug Design @ AZ
09:00 Ettmayer, Peter - Boehringer-Ingelheim, Austria Degrading the Beating Heart of Cancer
09:30 Hessler, Gerhard - Sanofi-Aventis, Germany Borders of AI
10:00 Kirchmair, Johannes - University of Vienna, Austria In silico approaches for drug metabolism prediction
10:30 Coffee Break
11:00 Schuster, Daniela - Paracelsus Medizinische Privatuniversität Salzburg, Austria Adverse effect profiling with pharmacophore models
11:30 Pala, Daniele - Chiesi Pharmaceuticals Identification of P2X3 antagonists through a novel core-hopping approach
12:00 Galvini, Francesca - University of Parma, Italy & EUROPIN Multiscale simulations for the design of new MGL inhibitors
12:15 Wolf, Clemens Alexander - Freie Universität Berlin & EUROPIN In silico exploration of novel CYP4A11 inhibitors
12:30 Lunch Break

EUROPIN Application Talks on Friday, 15.09.2023

14:00 Bigiotti, Carlo - Università degli Studi di Perugia, Italy Design of a Screening Campaign for Small Molecule Modulators of DDAH-1 and -2 Activity: Recent Advances and Next Steps
14:15 Talagayev, Valerij - Freie Universität Berlin, Germany Discovery, Optimization and Exploration of Toll like receptor 8 Antagonists
14:30 Omran, Abir - University of Vienna, Austria Analysing the Adverse Effects of Therapeutic Monoclonal Antibodies
14:45 Wunsch, Friederike - University of Münster, Germany Subtle binding site differences control specific GPCR functions
15:00 Zhang, Huanni - University of Vienna, Austria Development of computational approaches for quantifying molecular beauty in the context of drug discovery
10' Break
15:20 Doering, Niklas - Freie Universität Berlin, Germany Targeting RNA structural factors for the development of novel antibiotics
15:30 Odje, Floriane - University of Saarland, Germany ML/DL for activity prediction using morphological fingerprints
15:40 Jacob, Roxane - University of Vienna, Austria Deep Learning Methods for Predicting Small-Molecule Metabolism
15:50 Helmke, Palle Steen - University of Vienna, Austria KNIME workflows for cmpd/target prediction with consensus scoring and cmpd/target/pathway interaction fingerprinting
16:00 Vu, Thi Ngoc Lan - University of Vienna, Austria Development and application of computational approaches for target prediction
10' Break
16:20 Grillberger, Karin - University of Vienna, Austria A structure-based view on molecular initiating events (MIEs)
16:30 Kandler, Julia - University of Vienna, Austria Investigation of molecular initiating events leading to developmental neurotoxicity with a particular focus on altered thyroid function
16:40 Scholz, Vincent-Alexander - University of Vienna, Austria Development of machine learning approaches for biodegredation prediction
16:50 Fooladi, Hosein - University of Vienna, Austria Few-shot learning in molecular property and activity prediction
17:00 Kramer, Paula - University of Saarland, Germany GNNs for subpocket-aware ligand generation in kinases
17:30 EUROPIN SAB + PI Meeting Closed Session

EUROPIN is grateful for #SSDD23 support provided by 

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

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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