EUROPIN Summer School on Drug Design – Vienna
September 14 – 19, 2025
Agenda
Please note: Our website is under construction and will therefore be updated regularly.
Sunday, 14.09.2025
| 16:00 | Registration | |
| 18:00 | Welcome & Introduction | |
| 18:15 | Kirchmair, Johannes University of Vienna |
Methods and Strategies for Tackling Assay Interference Caused by Small Molecules |
| 19:00 | Get-together |
Monday, 15.09.2025
| 09:00 | Thierry Langer University of Vienna |
Next Generation Pharmacophore Modeling: Recent Success Stories |
| 09:30 | Mehran Jalaie Pfizer |
Beyond the Lead Identifications: HPK1 (Hematopoietic Protein Kinase 1 HPK1/MAP4K1) |
| 10:00 | Coffee Break | |
| 10:30 | Barbara Zdrazil European Bioinformatics Institute |
The ChEMBL Database in 2025 - Towards AI-ready data |
| 11:00 | Matthias Rarey University of Hamburg |
Cheminformatics and Structure-Based Design - Shaping the Framework for Machine Learning |
| 11:30 | Julia Kandler University of Vienna |
Investigating Developmental Neurotoxicity: Integrated Models of Thyroid Function Disruption |
| 11:45 | Christian Fellinger University of Vienna |
Binding Affinity Estimation using GRADE |
| 12:00 | Lunch Break | |
| 14:00 | Sharon Bryant Inte:Ligand |
Addressing Challenging Targets in Drug Discovery: Recent Applications of LigandScout |
| 14:30 | Workshops | Chemical Computing Group 1 // Inte:Ligand 1 // KNIME basics |
| 16:30 | Coffee Break | |
| 17:00 | Palle Steen Helmke University of Vienna |
Refining Cholestasis and Steatosis Prediction: An Explainable Model |
| 17:15 | Hosein Fooladi University of Vienna |
Bridging Islands in Chemical Space: Evaluating and Enhancing ML Generalization for Drug Discovery |
| 17:30 | Poster Session |
Tuesday, 16.09.2025
| 09:00 | Stefan Boresch University of Vienna |
Setting up MD Simulations of Biomolecules |
| 09:30 | Stefan Boresch University of Vienna |
An Introduction to Alchemical Free Energy Simulations |
| 10:00 | Coffee Break | |
| 10:30 | Martin Lepšík IOCB Prague |
Semiempirical Quantum Mechanical Scoring in Structure-based Drug Design |
| 11:00 | Anna Weinzinger University of Vienna |
Ion Channels in Health and Disease: From Mechanistic Understanding to Therapeutic Solutions |
| 11:30 | Peter Ettmayer Boehringer Ingelheim |
Drug Discovery MythBusters |
| 12:00 | Lunch Break | |
| 14:00 | Daniel Cappel Schrödinger |
A novel workflow for the in silico identification and prioritization of potential allosteric binding sites based on mixed solvent simulations and SiteMap |
| 14:30 | Workshops | Inte:Ligand 2 // KNIME for drug discovery // Schrödinger 1 |
| 16:30 | Coffee Break | |
| 17:00 | Vincent-Alexander Scholz University of Vienna |
Modelling the Dissipation Kinetics of Small Molecules |
| 17:15 | Valerij Talagayev Freie Universität Berlin, Germany & AIIffinity, Czechia |
Identification and optimization of Toll-like receptor 8 modulators using pharmacophores and molecular dynamics simulations. |
| 17:30 | Mireille Krier OpenEye, Cadence Molecular Sciences |
Shape and color: A unifying principle for modeling molecules |
Wednesday, 17.09.2025
| 09:00 | Klaus-Juergen Schleifer BASF |
Calcium Channel Inhibitors: Can small drugs and large toxins use the same principle? |
| 09:30 | Hanoch Senderowitz Bar-Ilan University |
Addressing global food security via a combined experimental / agro-informatics approach |
| 10:00 | Coffee Break | |
| 10:30 | Stefanie Kickinger Boehringer Ingelheim |
Potential and Limitations of Free-Energy Calculations in Lead Optimization of KRAS Inhibitors |
| 11:00 | Francesca Grisoni Eindhoven University of Technology |
De novo drug design with chemical language modeling |
| 11:30 | Sara Tkaczyk University of Vienna |
Free Energy Calculations with Machine Learning Potentials |
| 11:45 | Thi Ngoc Lan Vu University of Vienna |
Assessing the role of machine learning-based pose sampling in virtual screening |
| 12:00 | Lunch Break | |
| 14:00 | Marcus Gastreich BioSolveIT |
0D, 2D, and 3D Navigation of Zetta-sized On-Demand Chemical Spaces |
| 14:30 | Workshops | BioSolveIT 1 // OpenEye 1 // Schrödinger 2 |
| 16:30 | Coffee Break | |
| 17:00 | Karin Grillberger University of Vienna |
Leveraging consensus docking strategies at mitochondrial complexes I & III |
| 17:15 | Niklas Piet Doering Freie Universität Berlin |
MDPath: Unraveling Allosteric Communication Paths through Molecular Dynamics Simulations |
| 17:30 | Poster Session |
Thursday, 18.09.2025
| 08:30 | Igor Tetko Helmholtz Munich |
Which modern AI methods provide accurate predictions of toxicological endpoints? Analysis of Tox24 challenge results |
| 09:00 | Sergey Sosnin University of Vienna |
Title to be announced |
| 09:30 | Dušanka Janežič University of Primorska |
ProBiS: Innovative Computational Tools for Protein Binding Site Prediction and Structure-Driven Drug Design |
| 10:00 | Coffee Break | |
| 10:30 | Maria Letizia Barreca University of Perugia |
Beyond Traditional Drug Design: Targeting Protein Folding with Small Molecules |
| 11:00 | Mark Cronin Liverpool John Moores University |
Making the Most of Structure-Based Predictive and Computational Toxicology |
| 11:30 | Gian Marco Elisi University of Parma |
Discovery of covalent inhibitors of adenosine 5′-phosphosulfate reductase |
| 11:45 | Friederike Wunsch University of Münster |
Dynamics shaping GPCRs‘ functionality |
| 12:00 | Lunch Break | |
| 14:00 | Alexander Amber Sanofi |
Application of in silico approaches and SAR (read-across) for regulatory risk assessment of N-nitrosamine impurities in drugs |
| 14:30 | Workshops | Chemical Computing Group 2 // BioSolveIT 2 // OpenEye 2 |
| 16:30 | Coffee Break | |
| 17:00 | Hans-Dieter Höltje Heinrich-Heine-University Düsseldorf |
SPECIAL: Early results of theoretical investigations at the dawn of Computer-assisted Drug Design |
| 19:00 | Congress Dinner |
Friday, 19.09.2025
| 09:00 | Gerhard Wolber Freie Universität Berlin |
Title to be announced |
| 09:30 | Gerhard Hessler Sanofi |
Title to be announced |
| 10:00 | Coffee Break | |
| 10:30 | Barbara Füzi Barcelona Supercomputing Center |
Sex-specific toxicological outcomes in preclinical control group data |
| 11:00 | Daniele Pala Chiesi Farmaceutici |
Hop to it! - The discovery of a novel series of ROCK inhibitors by scaffold hopping |
| 11:30 | Anders Hogner AstraZeneca |
Integrating computations and experiments to unlock structure-based design of small molecules targeting RNA |
Friday, 19.09.2025 (EUROPIN)
| 14:00 | Marvin Taterra Introductory talk |
Modulation of allosteric communication in common drug targets |
| 14:10 | Tarik Cerimagic Introductory talk |
A Multi-Task Learning Approach for Data Imputation of Compound Bioactivity Values Across the SLC Transporter Superfamily |
| 14:20 | Uday Abu Shehab Introductory talk |
Towards tailored domain adaptive models in the context of natural products research |
| 14:30 | Matthias Welsch Introductory talk |
Representational Alignment in Cheminformatics |
| 14:40 | 5min Break | |
| 14:45 | Paula Linh Kramer Acceptance talk |
Active Learning for Fragment-Based Kinase Inhibitor Design |
| 15:00 | Floriane Odje Acceptance talk |
Integrating Structural and Morphological Fingerprints: Understanding Information for Pattern Identification and Better Toxicity Prediction |
| 15:15 | Clemens Alexander Wolf Progress report talk |
Novel Cytochrome P450 4A11 Inhibitors to Counteract Metabolic Dysfunction‐Associated Fatty Liver Disease (MAFLD) |
| 15:30 | Francesca Galvani Progress report talk |
Multivariate analysis of HRMS lipidomics data reveals a role for glycosphingolipids in cancer resistance |
Contact us
If you have any questions regarding the EUROPIN Summer School on Drug Design, please don’t hesitate to contact us.
Please do not contact anyone other than our main contact address! Mails sent to this address will be forwarded to the organising committee as a whole!
Please find more information on EUROPIN here.
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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