euroSAMPL2
The euroSAMPL blind prediction challenges aim at a joint goal, combination of the SAMPL (Statistical Assessment of the Modeling of Proteins and Ligands) spirit - providing well-curated experimental reference data for benchmarking computational models - with a strategy to define and foster research data and software publication standards in the domain of computational chemistry.
The successful conclusion of euroSAMPL1, summarized in a PCCP "Hot Paper" together with the valuable participant feedback inspired us to prepare the euroSAMPL2 blind prediction challenge with a more ambitious goal: Here we selected a significantly smaller set of 4 compounds (3 small molecules and 1 short polyprotic oligopeptide) for which both NMR and potentiometric data are available. Participants are asked to predict not only macroscopic pKa but also underlying microscopic as well as site-specific pKa values, and are again supposed to provide as much information as possible to enable others to reproduce results from submitted raw data and methods.
Detailed information on the challenge, tasks and submission templates will be found on TU Dortmund University's GitLab. The second euroSAMPL challenge will start with the opening of the submission portal 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).
All uploaded metadata, submissions and submitted raw data will be uploaded to TU Dortmund University's GitLab instance and made publicly available after the challenge has concluded. Metadata and submission data are published under CC-BY 4.0, software code will be published under the MIT license or a more permissive license.
If you are interested in participating or just want to stay connected and receive updates, please use the registration link.
This challenge has been partly funded by the NFDI4Chem consortium.
