• Period of stay: 1 to 5 June 2025

Report

I recently had the pleasure of attending the International Conference on Chemical Structures (ICCS) in Noordwijkerhout, The Netherlands, where I presented my latest research in the form of a poster. The ICCS, held every three years, is a well-established meeting that focuses on the development and application of cheminformatics and molecular modelling methods in drug discovery. This year’s conference took place from June 1st to 5th, hosting 204 participants. The programme featured two workshops, one award lecture, 35 talks, and 91 poster presentations.

The ICCS is highly regarded within the cheminformatics community for the high quality of its scientific contributions. I found the relatively small scale of the conference to be ideal for staying up-to-date with the latest research and having meaningful interactions with fellow researchers. This setting also allowed for in-depth technical presentations and valuable one-on-one discussions with presenters. The conference offered a balanced mix of contributions from PhD students, senior researchers, and representatives from commercial organisations, creating a diverse experience.

This year’s program covered a broad range of topics within cheminformatics and molecular modelling. Highlights included the application of artificial intelligence for molecular design and virtual screening, the development of novel quantum chemical workflows for ligand design and ADMET modelling, the exploration of ultra-large chemical libraries, and advancements in docking, free-energy calculations, and molecular dynamics.

My PhD research focuses on developing novel machine learning methods to model and predict the metabolic fate of small organic molecules, placing my work at the intersection of medicinal chemistry and computer science. At the conference, I presented a project centred on creating a pipeline for the automatic extraction of sites of metabolism from biotransformation data. This work is particularly relevant to the pharmaceutical industry, where such data is abundant but often lacks proper annotation. I received valuable and encouraging feedback on my research, which was both motivating and insightful. I was also pleased to see well-received contributions on uncertainty quantification, which is another key focus of my PhD.

One of the highlights of the trip was an afternoon excursion to Leiden. In small groups, we explored the city on foot before regrouping in the evening for a cheminformatics-themed pub quiz and dinner. On the final afternoon, which was free, we took the opportunity to visit Noordwijk’s beautiful beach and enjoy a traditional Dutch fish sandwich. However, I must warn future visitors to watch out for the seagulls: they are remarkably skilled at snatching food from your hands!

In summary, the ICCS was a pleasant, well-organised and informative event. I thoroughly enjoyed reconnecting with old acquaintances, making new connections, and receiving valuable feedback on my work. Presenting at this conference has given my research greater visibility and opened the door to potential future collaborations. I would like to express my gratitude to my 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 their support in making this trip possible.