euroSAMPL1 challenge data and analysis

Dataset

DOI

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).

Identifier
DOI	https://doi.org/10.22000/dfqzn3tat216pyzy
Related Identifier	IsIdenticalTo https://doi.org/10.17877/TUDODATA-2025-M6KPZZGR
Related Identifier	References https://gitlab.tu-dortmund.de/kast_ccb/eurosampl/challenge
Metadata Access	https://www.radar-service.eu/oai/OAIHandler?verb=GetRecord&metadataPrefix=datacite&identifier=10.22000/dfqzn3tat216pyzy

Provenance
Creator	Kast, Stefan M.
Publisher	TU Dortmund University,Johannes Gutenberg University Mainz,University of Göttingen
Contributor	RADAR
Publication Year	2025
Funding Reference	Deutsche Forschungsgemeinschaft https://ror.org/018mejw64 ROR Projektnummer 441958208 NFDI4Chem; Deutsche Forschungsgemeinschaft https://ror.org/018mejw64 ROR Projektnummer 390677874 EXC-2033
Rights	Open Access; Creative Commons Attribution 4.0 International; info:eu-repo/semantics/openAccess; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess	true

Representation
Resource Type	Dataset
Format	application/x-tar
Discipline	Chemistry; Computer Science; Computer Science, Electrical and System Engineering; Engineering Sciences; Natural Sciences; Research Data Management