United States
This is an Erasmus+ International Credit Mobility project of Leiden University’s Faculty of Science with University of California.
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About the project
The aim of this mobility project is to advance AI-driven drug discovery through transatlantic research exchange. Among the various focus areas are Computational Drug Discovery, Machine Learning, Molecular Simulation, Active Learning, and Experimental Validation.
Thanks to the project, a high-impact research exchange has been established between the Leiden Academic Centre for Drug Research (LACDR) and the Department of Pharmaceutical Sciences at the University of California, Irvine (UCI). The collaboration focused on integrating cutting-edge computational techniques, including molecular dynamics simulations and machine learning, to accelerate drug discovery workflows.
Among the joint research outputs are
- a collaborative publication in Journal of Physical Chemistry B - View publication,
- the development of open-source tutorials and codebases for drug discovery tools - More information,
- the integration of machine learning and virtual screening workflows across institutions (ongoing).
On top of that, the project has led to active PhD co-supervision. Even after the official project running time, both partners continued co-supervising a PhD student working on the TACTICS project, which uses Thompson Sampling and Bayesian Inference to optimize compound selection from ultra-large chemical libraries.
TACTICS Research Spotlight
The TACTICS (Thompson Sampling for Active Compound Targeting via Intelligent Chemical Screening) project investigates how AI algorithms can efficiently navigate chemical libraries containing billions of compounds. The approach is being tested against the UL12.5 protein target, combining in silico screening with wet-lab validation. This collaboration is helping to shape next-generation drug discovery pipelines.
Looking ahead
The project has proven to have a high impact. Among other things, it
- strengthened transatlantic cooperation in computational and experimental drug discovery,
- enhanced skills and employability of young researchers through immersive research stays,
- broadened international research networks and joint publications,
- supported long-term collaboration beyond the scope of ICM.
This partnership has laid the foundation for future Erasmus+ and Horizon Europe projects. The success of the TACTICS initiative highlights the value of integrating mobility with shared research challenges, and both institutions are committed to deepening this strategic collaboration in the coming years.