During the 18th GCC (German Conference on Cheminformatics, Nov 3-6, 2024 in Bad Soden am Taunus, Germany), the euroSAMPL organisers (Stefan Kast, Ricardo Mata, Paul Czodrowski) and some of the participants will present the outcome of the euroSAMPL1 (https://gitlab.tu-dortmund.de/kast_ccb/eurosampl/challenge) blind prediction challenge. The target was not only the calculation of aqueous pKa values of small drug-like molecules provided as SMILES strings but, as a novel challenge component, a peer evaluation of submitted research data concerning FAIR (findability, accessibilty, interoperability, reusability) principles as well as reproducibility.
In total, the pKa values have been measured for 35 compounds (see https://gitlab.tu-dortmund.de/kast_ccb/eurosampl/challenge/-/blob/master/compounds/euroSAMPL_compounds.csv for a complete list).ChemAxon’s cx_calc has been used as part of the cheminformatics pipeline used by the euroSAMPL1 organisers to assign the measured pKa values to the respective titration site. In addition, the pKa predictor of cx_calc has been used for internal comparsion.
The compound structures were disclosed on Feb 19, 2024; after this date, interested groups could submit their pKa predictions. The predicition challenge part of euroSAMPL1 ended on May 10, 2024; on this day, the experimentally determined pKa values have been disclosed and participants were asked to provide peer evaluations until May 29, 2024. All analyses are found in the GitLab repository and will be published as a Themed Collection in Physical Chemistry Chemical Physics (PCCP). The project was funded by German Research Foundation (DFG) within the chemistry consortium of the National Research Data Infrastructure (NFDI4Chem, https://www.nfdi4chem.de, https://www.nfdi4chem.de/first-eurosampl-blind-prediction-challenge-finished).
