2026-05-24T09:54:04Zhttps://www.radar-service.eu/oai/OAIHandler10.22000/dfqzn3tat216pyzy2025-08-12T18:28:36Zradar4chem
10.22000/dfqzn3tat216pyzy
Kast, Stefan M.
Stefan M.
Kast
0000-0001-7346-7064
TU Dortmund University
euroSAMPL1 challenge data and analysis
TU Dortmund University,Johannes Gutenberg University Mainz,University of Göttingen
2025
2025
Chemistry
acidity
blind prediction challenge
euroSAMPL
research data management
reproducibility
Open Access
Creative Commons Attribution 4.0 International
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Tielker, Nicolas
0000-0003-0974-8739
TU Dortmund University
Lim, Michel
0009-0000-9938-681X
Johannes Gutenberg University Mainz
Kibies, Patrick Jascha
0000-0002-9358-0600
TU Dortmund University
Gretz, Juliana
0009-0008-2084-1735
Ruhr University Bochum
Hein-Janke, Björn
0000-0003-0782-4427
University of Göttingen
Chodun, Christian
0000-0003-1373-9771
TU Dortmund University
Mata, Ricardo A.
0000-0002-2720-3364
University of Göttingen
Czodrowski, Paul
0000-0002-7390-8795
Johannes Gutenberg University Mainz
The euroSAMPL1 challenge was devoted to the prediction of aqueous pKa values of small drug-like molecules provided as SMILES strings and, as a novel challenge component, included a peer evaluation of submissions concerning FAIR criteria as well as reproducibility (FAIR+R).
10.17877/TUDODATA-2025-M6KPZZGR
https://gitlab.tu-dortmund.de/kast_ccb/eurosampl/challenge
Deutsche Forschungsgemeinschaft
https://ror.org/018mejw64
Projektnummer 441958208
NFDI4Chem
Deutsche Forschungsgemeinschaft
https://ror.org/018mejw64
Projektnummer 390677874
EXC-2033
application/x-tar