January 12, 2026 Dataset Open Access

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

DataCite XML Export

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  <identifier identifierType="DOI">10.25592/uhhfdm.18601</identifier>
  <creators>
    <creator>
      <creatorName>Pletzer-Zelgert, Jonathan</creatorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0009-0000-5545-7129</nameIdentifier>
      <affiliation>University of Hamburg, ZBH - Center for Bioinformatics, Albert-Einstein-Ring 8-10, 22761 Hamburg, Germany</affiliation>
    </creator>
    <creator>
      <creatorName>Kuhn, Bernd</creatorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-4301-562X</nameIdentifier>
      <affiliation>Roche Innovation Center Basel, F. Hoffmann-La Roche Ltd., Grenzacherstrasse 124, 4070 Basel, Switzerland</affiliation>
    </creator>
    <creator>
      <creatorName>Rarey, Matthias</creatorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-9553-6531</nameIdentifier>
      <affiliation>University of Hamburg, ZBH - Center for Bioinformatics, Albert-Einstein-Ring 8-10, 22761 Hamburg, Germany</affiliation>
    </creator>
  </creators>
  <titles>
    <title>Supporting Information Data for the Publication "Predicting Ligand Binding Modes by Scaffold-Guided Structure Refinement"</title>
  </titles>
  <publisher>Universität Hamburg</publisher>
  <publicationYear>2026</publicationYear>
  <dates>
    <date dateType="Issued">2026-01-12</date>
  </dates>
  <language>en</language>
  <resourceType resourceTypeGeneral="Dataset"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://www.fdr.uni-hamburg.de/record/18601</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsPartOf">10.25592/uhhfdm.18236</relatedIdentifier>
  </relatedIdentifiers>
  <version>1.2.0</version>
  <rightsList>
    <rights rightsURI="https://creativecommons.org/licenses/by/4.0/legalcode">Creative Commons Attribution 4.0 International</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;This dataset is part of the supporting information for the publication&amp;nbsp;&amp;quot;Predicting Ligand Binding Modes by Scaffold-Guided Structure Refinement&amp;quot; by Pletzer-Zelgert et.al.&lt;/p&gt;

&lt;p&gt;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:&lt;br&gt;
&amp;bull; Initial models used as input (One for FABP4 and ADCY10, Five for PDE10).&lt;br&gt;
&amp;bull; One file containing all series ligands in the SDF format.&lt;br&gt;
&amp;bull; One txt file containing ligand names, ligand SMILES and measured activities.&lt;br&gt;
&amp;bull; One csv file containing all information from the evaluation.&lt;br&gt;
&amp;bull; One subdirectory containing the successfully identified model as a pdb file containing&lt;br&gt;
the protein, an SD file containing the docked ligand poses, as well as one Mol2 file&lt;br&gt;
containing the representative scaffold for the cluster.&lt;/p&gt;</description>
  </descriptions>
</resource>