• Period of stay: 1 to 5 June 2025

Report

In the Computational Drug Discovery and Design Group (COMP3D), we focus on the development and application of innovative artificial intelligence approaches for the discovery and design of safe and efficacious pharmaceuticals, cosmetics and agrochemicals. Therefore, attending the 13th International Conference on Chemical Structures (ICCS) in the Netherlands presented us with a valuable opportunity to share our knowledge in this area. It was overall a great experience in terms of research topics and networking opportunities, supported by excellent organisation.

The conference consisted of morning talks by professors and experienced scientists from industry as well as junior researchers and PhD students. These were followed by poster sessions in the afternoon. The topics featured synergy between methodologies ranging from classical molecular dynamics simulations and quantum mechanics/molecular mechanics to applications of machine learning, all connected and closely monitored for chemical problems. Discussing different studies with the authors was insightful in understanding not only the current work, but also the trajectories of research interests and the overall movements of the field.

We also had the opportunity to present our work. Hosein presented "Evaluating Machine Learning Models for Molecular Property Prediction: Performance and Robustness on Out-of-Distribution Data", Huanni on "Trialblazer: A Chemistry-Focused Predictor of Toxicity Risks in Late-Stage Drug Development" and Lan on "Assessing the Role of Machine Learning-based Pose Sampling in Virtual Screening". Discussions with other participants interested in or working on similar topics provided us with useful feedback and follow-up suggestions.

Such productive discussions and activities would not have been possible without the excellent organization of the ICCS team. The programme was scheduled effectively with well-timed coffee breaks. Lunches and dinners were provided with flexible and with a variety of good food options. The stay at the conference site was comfortable and convenient. We also went on an excursion to the nearby city Leiden, where we took part on a fun treasure hunt to learn more about the picturesque city and its dense population of great minds such as Heike Kamerlingh Onnes, Johannes Diderik van der Waals, and Rembrandt. This activity brought the participants closer together through interesting topics beyond science.

The 13th ICCS was a great experience for us, both advancing our research topics and broadening our understanding of the field. We would like to thank our supervisor Johannes Kirchmair, the Christian Doppler Laboratory for Molecular Informatics in the Biosciences, and the Vienna Doctoral School of Pharmaceutical, Nutritional and Sport Sciences for supporting our unforgettable experience!