After the successful conclusion of euroSAMPL1 on macroscopic aqueous pKa values and publication of the results in a PCCP “Hot Paper”, we would like to pre-announce the next, more ambitious challenge: euroSAMPL2. It is again supported by the chemistry consortium of the National Research Data Infrastructure, NFDI4Chem, and jointly organized by three groups from Germany, headed by Stefan Kast (TU Dortmund University), Ricardo Mata (University Göttingen), Paul Czodrowski (University Mainz).
This time, we are aiming at the complete set of aqueous microstate (or microscopic) pKa values connecting distinct protonation states of polyprotic molecules, from which macroscopic as well as site-specific, i.e. group or “quasisite” pKa values can be calculated. We spent considerable effort to experimentally determine these properties with sufficient confidence for a small set of compounds, offering a benchmarking testset for a quantity that everybody agrees on its relevance, though prediction quality has not yet been evaluated to the best of our knowledge.
This challenge round allows for more flexibility than before, so you are also allowed to submit macroscopic or site-specific values only, just to cover the entire spectrum of pKa prediction methods. We again encourage the community to provide as much raw data and metadata with each submission in order to more closely adhere to the FAIR+R(eproducibility) principles. This time, an external jury will evaluate the research data management aspect.
Please see the challenge GitLab repo for more details and register at qmbench.net if you are interested. Please note that you need to register again even if you have already participated in euroSAMPL1.
Save the date
euroSAMPL2 will start with the opening of the submission portal and publication of compound SMILES on Monday, 2026-11-09, 4:00 p.m. CEST (UTC+1) and will run until Wednesday, 2027-01-13, 12:00 p.m (noon) CEST (UTC+1). Please share!
Feel free to reach out to us with any question: eurosampl-admins@go.gdch.de.
The organizers
https://gitlab.tu-dortmund.de/eurosamplchallenges/
