From owner-chemistry@ccl.net Thu Feb 15 10:12:00 2024 From: "Stefan M. Kast stefan.kast]-[tu-dortmund.de" To: CCL Subject: CCL: euroSAMPL: The SAMPL blind prediction challenges continue Message-Id: <-55101-240214180031-25664-mECEtd1PPRgNec1/1COwSQ/a\server.ccl.net> X-Original-From: "Stefan M. Kast" Content-Type: multipart/alternative; boundary="------------C8E0C090D0339D998C00CE13" Date: Thu, 15 Feb 2024 00:00:15 +0100 MIME-Version: 1.0 Sent to CCL by: "Stefan M. Kast" [stefan.kast_-_tu-dortmund.de] This is a multi-part message in MIME format. --------------C8E0C090D0339D998C00CE13 Content-Type: text/plain; charset=UTF-8; format=flowed Content-Transfer-Encoding: 8bit Dear theoretical and computational chemists eager to test your methods on new datasets, In continuation of the established SAMPL blind property prediction challenges (http://samplchallenges.org) and supported by previous maintainer David Mobley, the first *euroSAMPL* challenge is about to start, funded by the chemistry consortium of the National Research Data Infrastructure, NFDI4Chem (https://www.nfdi4chem.de) and jointly organized by three groups from Germany, headed by Stefan Kast (TU Dortmund University), Ricardo Mata (University Göttingen), Paul Czodrowski (University Mainz). The present challenge picks up a previous goal, investigating the ability of computational methods to predict aqueous acidity constants (p/K/a) of 35 drug-like small molecules, with very diverse chemistries but otherwise narrow complexity, i.e. containing only monobasic species. As a new aspect, modern research data management (RDM) standards will be integrated, extending the /FAIR/ (“findable, accessible, interoperable, reusable”) principles to also cover “reproducibility” as a goal for scientific data publication. Hence, we want to establish /FAIR+R/ (“fairer”) RDM, exemplified by a blind prediction challenge as a testbed. Therefore, participants are asked to submit both, predictions for the given compounds, and bibliographic as well as methodical metadata. 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. For detailed information on the challenge, see https://qmbench.net/eurosampl. All uploaded metadata, submissions, and submitted raw data will be uploaded to TU Dortmund University's GitLab instance and made publicly available after the challenge has concluded. Participants will then have the opportunity to evaluate the /FAIR+R//ness/ of other participants’ submissions. As before, all results can be published as part of the “SAMPL special collection” in /Physical Chemistry Chemical Physics/ (PCCP). Please also mark your calendars for the upcoming 18th German Conference on Cheminformatics (GCC 2024, https://www.gdch.de/gcc2024), Nov 3-6, 2024 in Bad Soden (Germany), where the community can discuss euroSAMPL results in the form of selected oral presentations and posters. Target molecules will be published and the challenge will officially start on Monday 2024-02-19. The submission deadline is Tuesday 2024-04-30 09:00 CEST. Submissions will be accepted as soon as the challenge is started. If you are interested, please register at https://qmbench.net/eurosampl. If you want to contact the organization team, send a message to eurosampl-admins^^go.gdch.de. On behalf of the euroSAMPL organization team, Stefan -- *Prof. Dr. Stefan M. Kast* Theoretische Physikalische Chemie, Technische Universität Dortmund Otto-Hahn-Str. 4a, 44227 Dortmund, Germany Phone: +49 (231) 755-3906, Fax: +49 (231) 755-3748 --------------C8E0C090D0339D998C00CE13 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: 8bit Dear theoretical and computational chemists eager to test your methods on new datasets,

In continuation of the established SAMPL blind property prediction challenges (http://samplchallenges.org) and supported by previous maintainer David Mobley, the first euroSAMPL challenge is about to start, funded by the chemistry consortium of the National Research Data Infrastructure, NFDI4Chem (https://www.nfdi4chem.de) and jointly organized by three groups from Germany, headed by Stefan Kast (TU Dortmund University), Ricardo Mata (University Göttingen), Paul Czodrowski (University Mainz).

The present challenge picks up a previous goal, investigating the ability of computational methods to predict aqueous acidity constants (pKa) of 35 drug-like small molecules, with very diverse chemistries but otherwise narrow complexity, i.e. containing only monobasic species.

As a new aspect, modern research data management (RDM) standards will be integrated, extending the FAIR (“findable, accessible, interoperable, reusable”) principles to also cover “reproducibility” as a goal for scientific data publication. Hence, we want to establish FAIR+R (“fairer”) RDM, exemplified by a blind prediction challenge as a testbed.

Therefore, participants are asked to submit both, predictions for the given compounds, and bibliographic as well as methodical metadata. 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.

For detailed information on the challenge, see https://qmbench.net/eurosampl. All uploaded metadata, submissions, and submitted raw data will be uploaded to TU Dortmund University's GitLab instance and made publicly available after the challenge has concluded. Participants will then have the opportunity to evaluate the FAIR+Rness of other participants’ submissions.

As before, all results can be published as part of the “SAMPL special collection” in Physical Chemistry Chemical Physics (PCCP). Please also mark your calendars for the upcoming 18th German Conference on Cheminformatics (GCC 2024, https://www.gdch.de/gcc2024), Nov 3-6, 2024 in Bad Soden (Germany), where the community can discuss euroSAMPL results in the form of selected oral presentations and posters.

Target molecules will be published and the challenge will officially start on Monday 2024-02-19. The submission deadline is Tuesday 2024-04-30 09:00 CEST. Submissions will be accepted as soon as the challenge is started.

If you are interested, please register at https://qmbench.net/eurosampl. If you want to contact the organization team, send a message to eurosampl-admins^^go.gdch.de.

On behalf of the euroSAMPL organization team,
Stefan

--
Prof. Dr. Stefan M. Kast <stefan.kast^^tu-dortmund.de>
Theoretische Physikalische Chemie, Technische Universität Dortmund
Otto-Hahn-Str. 4a, 44227 Dortmund, Germany
Phone: +49 (231) 755-3906, Fax: +49 (231) 755-3748
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