euroSAMPL1 Challenge
In continuation of the established SAMPL challenges, the first euroSAMPL blind prediction challenge investigates the ability of computational methods to predict acidity constants (pKa) of 35 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 as well as methodical metadata. Furthermore, to improve the reproducibility of the obtained results, we ask for raw data and, if available, evaluation scripts that produce the predictions from the uploaded raw data.
All uploaded metadata, submissions and submitted raw data have been uploaded to TU Dortmund University's GitLab instance and made publicly available. Metadata and submission data are published under CC-BY 4.0, software code is published under the MIT license or a more permissive license.
The challenge started on 2024-02-19 and is now closed. Results are provided in the challenge Gitlab repository.
This challenge has been partly funded by the NFDI4Chem consortium.
