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Published June 3, 2024 | Version 1.0
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Pose Selector Workflow - Structure Input Files for Machine Learning (Set 2)

Creators

  • 1. ROR icon KTH Royal Institute of Technology
  • 2. Dompé farmaceutici S.p.A.
  • 3. Dompé farmaceutici S.p.A

Description

Second set of structure input files for the docking poses of the remaining 2022 protein-ligand complexes. Together with the structure files and absolute binding free energy (ABFE) estimates shared in 10.5281/zenodo.11397017, this data can be used to train a machine-learning (ML) model predicting the ABFE of binding poses of protein-ligand complexes.

More background on the workflow generating the structure files and ABFE estimates is provided in 10.5281/zenodo.11397017.

Files

Files (42.2 GB)

Name Size Download all
md5:4550eface848b3ed132b80427303dd7e
42.2 GB Download

Additional details

Funding

LIGATE – LIgand Generator and portable drug discovery platform AT Exascale 956137
European Commission

Software

Repository URL
https://github.com/LigateProject/Pose-Selector-workflow