January 12, 2026 Dataset Open Access

Pletzer-Zelgert, Jonathan; Kuhn, Bernd; Rarey, Matthias

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  <dc:creator>Pletzer-Zelgert, Jonathan</dc:creator>
  <dc:creator>Kuhn, Bernd</dc:creator>
  <dc:creator>Rarey, Matthias</dc:creator>
  <dc:date>2026-01-12</dc:date>
  <dc:description>This dataset is part of the supporting information for the publication "Predicting Ligand Binding Modes by Scaffold-Guided Structure Refinement" by Pletzer-Zelgert et.al.

It contains a directory for each of the three protein targets discussed in the publication FABP4, ADCY10 and PDE10. These directories will contain the following files:
• Initial models used as input (One for FABP4 and ADCY10, Five for PDE10).
• One file containing all series ligands in the SDF format.
• One txt file containing ligand names, ligand SMILES and measured activities.
• One csv file containing all information from the evaluation.
• One subdirectory containing the successfully identified model as a pdb file containing
the protein, an SD file containing the docked ligand poses, as well as one Mol2 file
containing the representative scaffold for the cluster.</dc:description>
  <dc:identifier>https://www.fdr.uni-hamburg.de/record/18601</dc:identifier>
  <dc:identifier>10.25592/uhhfdm.18601</dc:identifier>
  <dc:identifier>oai:fdr.uni-hamburg.de:18601</dc:identifier>
  <dc:language>eng</dc:language>
  <dc:relation>doi:10.25592/uhhfdm.18236</dc:relation>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights>
  <dc:title>Supporting Information Data for the Publication "Predicting Ligand Binding Modes by Scaffold-Guided Structure Refinement"</dc:title>
  <dc:type>info:eu-repo/semantics/other</dc:type>
  <dc:type>dataset</dc:type>
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