For five weeks in Stockholm, artificial intelligence and computational drug discovery became the focus of a collaboration between EU-OPENSCREEN partner sites CIB-CSIC in Madrid, Karolinska Institutet, and SciLifeLab in Solna.

As part of the staff exchange programme organised within the EU-OPENSCREEN IMPULSE project, Dr. Elnaz Aledavood, a postdoctoral researcher in computational drug discovery at CIB-CSIC our partner site in Spain, joined the research group of Dr. Andreas Luttens from our partner site Karolinska Institutet in Sweden to explore AI- and machine learning-based approaches for de novo compound design.

The collaboration focused on synthon-based design strategies and Thompson sampling approaches to generate and prioritise promising molecular candidates. The work resulted in a new series of potential Mac1 inhibitors, providing a starting point for future synthesis and in vitro testing.

Mac1 is a key research target for Dr. Aledavood’s group through their participation in the EU project Fragment-Screen, due to its role in viral replication and immune response evasion.

“It was very valuable to meet researchers from different countries and institutions, learn about their work, and exchange scientific ideas,” says Dr. Aledavood.

Beyond the scientific results, the exchange strengthened collaboration between the participating institutions, highlighting the value of international knowledge exchange in rapidly evolving fields such as AI-assisted drug discovery.