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
Contact us
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.