The EUROPIN retreat 2025 will take place during the EUROPIN Summer School on Drug Design 2025 from September 14-19, 2025. Eight senior EUROPIN student talks were selected to be part of the main program. The >dedicated EUROPIN session will take place on September 19, 2023.

Scheduled talks:

Francesca Galvani, University of Parma

Multivariate analysis of HRMS lipidomics data reveals a role for glycosphingolipids in cancer resistance

Vincent-Alexander Jean-Luc Christopher Mortimer Scholz, University of Vienna

Predicting the dissipation kinetics of agrochemicals in soil

Floriane Odje, Saarland University

Integrating structural and morphological fingerprints: Understanding information for pattern identification and better toxicity prediction

Paula Linh Kramer, Saarland University

Active learning for fragment-based kinase inhibitor design

Niklas Piet Doering, Freie Universität Berlin

MDPath: Unraveling allosteric communication paths of drug targets through molecular dynamics simulations

Clemens Alexander Wolf, Freie Universität Berlin

Novel cytochrome P450 4A11 inhibitors to counteract metabolic dysfunction‐associated fatty liver disease (MAFLD)

Valerij Talagayev, Freie Universität Berlin

OpenMMDL – Simplifying the complex: Building, simulating, and analyzing protein–ligand systems in OpenMM

Gian Marco Elisi, University of Urbino

Application of free-energy simulations to drug discovery programs

Palle Steen Helmke, University of Vienna

Refining drug-induced cholestasis prediction: An explainable consensus model

Julia Kandler, University of Vienna

Investigating developmental neurotoxicity: Integrated models for thyroid function disruption

Friederike Wunsch, University of Münster

Dynamics shaping GPCRs' functionality

Marvin Taterra, University of Münster

Modulation of allosteric communication in common drug targets

Tarik Cerimagic, University of Vienna

A multi-task learning approach for data imputation of compound bioactivity values across the SLC transporter superfamily

Uday Abu Shehab, University of Vienna

Towards tailored domain adaptive models in the context of natural products research

Matthias Welsch, University of Vienna

Representational alignment in cheminformatics

The EUROPIN retreat 2023 will take place during the EUROPIN Summer School on Drug Design 2023 from September 10-15, 2023. Eight senior EUROPIN student talks were selected to be part of the main program. The dedicated EUROPIN session will take place on September 15, 2023.

The EUROPIN dinner will be sponsored by:

Scheduled talks:

Kristina Puls, Freie Universität Berlin

Design of G-protein Biased Modulators of the Kappa Opioid Receptor

Aljoša Smajić, University of Vienna

Identifying Differences in the Performance of Machine Learning Models for off-Targets trained on publicly available and proprietary datasets

Jiahui Huang, University of Vienna

Empower the BERT with mutation data for clinical pathogenicity prediction

Theresa Noonan, Freie Universität Berlin

A novel antibiotic target: Identifying bacterial ribosomal assembly inhibitors via 3D pharmacophore-based virtual screening

Gian Marco Elisi, University of Parma

Metadynamics simulations rationalize the enantioselectivity of melatonin receptor agonists with tetrahydroquinoline scaffold

Nejra Granulo, University of Vienna

Macrocycles as ligands for attractive drug targets

Clemens Alexander Wolf, Freie Universität Berlin

In silico exploration of novel CYP4A11 inhibitors

Francesca Galvani, University of Parma

Multiscale simulations for the design of new MGL inhibitors

Carlo Bigiotti, University of Perugia

Design of a Screening Campaign for Small Molecule Modulators of DDAH-1 and -2 Activity: Recent Advances and Next Steps

Valerij Talagayev, Freie Universität Berlin

"Discovery, Optimization and Exploration of Toll like receptor 8 Antagonists

Abir Omran, University of Vienna

Analysing the Adverse Effects of Therapeutic Monoclonal Antibodies

Friederike Wunsch, University of Münster

Subtle binding site differences control specific GPCR functions

Johannes Jokiel, University of Münster

Understanding natural variants of drug targets and their consequences for drug action

Zeenat Zara, Technical University Munich

Modeling and simulations of 5-hydroxytryptamine receptor type 7 (5-HT7R) in complex with Gs protein

Roxane Jacob, University of Vienna

Deep Learning Methods for Predicting Small-Molecule Metabolism

Palle Steen Helmke, University of Vienna

KNIME workflows for cmpd/target prediction with consensus scoring and cmpd/target/pathway interaction fingerprinting

Karin Grillberger, University of Vienna

A structure-based view on molecular initiating events (MIEs)

Vincent-Alexander Scholz, University of Vienna

Development of machine learning approaches for biodegredation prediction

Hosein Fooladi, University of Vienna

Few-shot learning in molecular property and activity prediction

Thi Ngoc Lan Vu, University of Vienna

Development and application of computational approaches for target prediction

Huanni Zhang, University of Vienna

Development and application of computational methods for predicting cytochrome P450 metabolism

Floriane Odje, Saarland University

ML/DL for activity prediction using morphological fingerprints

Paula Kramer, Saarland University

GNNs for subpocket-aware ligand generation in kinases

Julia Kandler, University of Vienna

Investigation of molecular initiating events leading to developmental neurotoxicity with a particular focus on altered thyroid function

Niklas Döring, Freie Universität Berlin

Targeting RNA structural factors for the development of novel antibiotics