Following the successful completion of euroSAMPL1, which focused on predicting macroscopic pKa values in aqueous solution, and the publication of the results in a ‘Hot Paper’ in PCCP, we are now pleased to announce the next, even more ambitious challenge: euroSAMPL2. The competition is once again supported by the National Research Data Infrastructure’s chemistry consortium, NFDI4Chem, and is being organised jointly by three groups from Germany: Stefan Kast (TU Dortmund), Ricardo Mata (University of Göttingen) and Paul Czodrowski (University of Mainz).
In this phase, we aim to compile the complete set of microscopic pKa values in aqueous solution. These link the individual protonation states of polyprotic molecules, from which macroscopic and group-specific pKa values can also be calculated. These properties have been determined experimentally, at great expense, with sufficient accuracy for a small selection of compounds. Although the relevance of such a test dataset for method validation is beyond question, to the best of our knowledge, no such benchmark has been compiled to date.
euroSAMPL2 is more flexible than its predecessor, euroSAMPL1. Participants have the option of submitting only macroscopic or group-specific values in order to cover the entire spectrum of pKa prediction methods. Once again, we encourage the community to submit raw and metadata that is as complete as possible in order to move closer to the FAIR+R (reproducibility) ideals. An external jury will assess the aspect of research data management; participants will no longer evaluate each other’s submissions.
Further details can be found in the Challenge GitLab repository. If you are interested, please register at qmbench.net, even if you have already taken part in euroSAMPL1.
Save the date
The euroSAMPL2 submission portal will open on Monday 9 November 2026 at 16:00 CEST (UTC+1), coinciding with the announcement of the compounds as SMILES strings, and will close on Wednesday 13 January 2027 at 12:00 CEST (UTC+1).
Feel free to reach out to us with any question: eurosampl-admins@go.gdch.de.
The organizers
https://gitlab.tu-dortmund.de/eurosamplchallenges/
