The first EuroSAMPL blind prediction challenge investigates the ability of computational methods to predict acidity constants (pKa) of drug-like small molecules. An additional goal is the development of suitable domain-specific metadata standards. Participants are asked to submit both predictions for the given compounds and bibliographic and methodical metadata. Furthermore, to improve the reproducibility of the obtained results, we kindly ask for raw data and, if available, evaluation scripts that produce the predictions from the uploaded raw data. The results will be published in a joint manuscript. Detailed information on the challenge, tasks and submission templates can be found on TU Dortmund University's Gitlab.
The challenge will officially start on the 01.05.2022. The submission deadline is 15.09.2022