January 13, 2026 Dataset Open Access

Gutermuth, Torben; Ehmki, Emanuel S.R.; Flachsenberg, Florian; Penner, Patrick; Hönig, Sophia M.N.; Harren, Tobias; Rarey, Matthias

DataCite XML Export

<?xml version='1.0' encoding='utf-8'?>
<resource xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns="http://datacite.org/schema/kernel-3" xsi:schemaLocation="http://datacite.org/schema/kernel-3 http://schema.datacite.org/meta/kernel-3/metadata.xsd">
  <identifier identifierType="DOI">10.25592/uhhfdm.18244</identifier>
  <creators>
    <creator>
      <creatorName>Gutermuth, Torben</creatorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-9304-8251</nameIdentifier>
      <affiliation>Universität Hamburg</affiliation>
    </creator>
    <creator>
      <creatorName>Ehmki, Emanuel S.R.</creatorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0003-0457-4856</nameIdentifier>
      <affiliation>Universität Hamburg</affiliation>
    </creator>
    <creator>
      <creatorName>Flachsenberg, Florian</creatorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0001-7051-8719</nameIdentifier>
      <affiliation>Universität Hamburg</affiliation>
    </creator>
    <creator>
      <creatorName>Penner, Patrick</creatorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0003-4988-6183</nameIdentifier>
      <affiliation>Universität Hamburg</affiliation>
    </creator>
    <creator>
      <creatorName>Hönig, Sophia M.N.</creatorName>
      <affiliation>Universität Hamburg</affiliation>
    </creator>
    <creator>
      <creatorName>Harren, Tobias</creatorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0009-0004-1221-7765</nameIdentifier>
      <affiliation>Universität Hamburg</affiliation>
    </creator>
    <creator>
      <creatorName>Rarey, Matthias</creatorName>
      <nameIdentifier nameIdentifierScheme="ORCID" schemeURI="http://orcid.org/">0000-0002-9553-6531</nameIdentifier>
      <affiliation>Universität Hamburg</affiliation>
    </creator>
  </creators>
  <titles>
    <title>Supporting Information for the StrAcTable publication</title>
  </titles>
  <publisher>Universität Hamburg</publisher>
  <publicationYear>2026</publicationYear>
  <subjects>
    <subject>Dataset, Bioactivities, ChEMBL, PDB</subject>
  </subjects>
  <dates>
    <date dateType="Issued">2026-01-13</date>
  </dates>
  <resourceType resourceTypeGeneral="Dataset"/>
  <alternateIdentifiers>
    <alternateIdentifier alternateIdentifierType="url">https://www.fdr.uni-hamburg.de/record/18244</alternateIdentifier>
  </alternateIdentifiers>
  <relatedIdentifiers>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsSupplementTo">10.64898/2026.01.15.699426</relatedIdentifier>
    <relatedIdentifier relatedIdentifierType="DOI" relationType="IsPartOf">10.25592/uhhfdm.18243</relatedIdentifier>
  </relatedIdentifiers>
  <version>1.0.0</version>
  <rightsList>
    <rights rightsURI="https://creativecommons.org/licenses/by-nc-sa/3.0/legalcode">Creative Commons Attribution Non Commercial Share Alike 3.0 Unported</rights>
    <rights rightsURI="info:eu-repo/semantics/openAccess">Open Access</rights>
  </rightsList>
  <descriptions>
    <description descriptionType="Abstract">&lt;p&gt;All supporting data files for the StrAcTable publication and the StrAcTable datasets are given here.&lt;/p&gt;

&lt;p&gt;Following is a short description of each file:&lt;br&gt;
parsed_ligand_data.csv - parsed data of LigandExtactor&lt;br&gt;
parsed_structuere_data.csv - parsed data of StructureProfiler&lt;br&gt;
parsed_activity_data_raw.csv - parsed activity data of ActivityFinder (activity mode)&lt;br&gt;
active_site_data.csv - parsed active site mutation data of ActivityFinder (activity mode)&lt;br&gt;
parsed_activity_data_raw_enriched.csv - parsed activity data of ActivityFinder with additional annotated data (activtiy mode)&lt;br&gt;
filtered_activites.csv - filtered version of parsed_activity_data_raw_enriched (activity mode)&lt;br&gt;
chembl_target_dict_activities.json - json of all chembl targets for each entry (activity mode)&lt;br&gt;
refined_active_site_data.json - refined active site data for each entry (activity mode)&lt;br&gt;
discarded_target_data_automated_activities.csv - target filtering cascade results (activity mode)&lt;br&gt;
parsed_target_data_raw - parsed activity data of ActivityFinder (target mode)&lt;br&gt;
parsed_target_data_enriched_raw.csv - parsed activity data of ActivityFinder with additional annotated data (target mode)&lt;br&gt;
parsed_target_data_filtered.csv - filtered version of parsed_target_data_enriched_raw (target mode)&lt;br&gt;
StrAcTable.csv - merge of ligand data, structure data and enriched activity data (activity mode)&lt;br&gt;
StrAcTable_filtered.csv - merge of ligand data, structure data and filtered activity data (activity mode)&lt;br&gt;
StrAcTableT.csv - merge of ligand data, structure data and enriched activity data (target mode)&lt;br&gt;
StrAcTableT_filtered.csv - merge of ligand data, structure data and filtered activity data (target mode)&lt;br&gt;
StrAcTable_comments.json - csvw explanation for all columns in StrAcTable&lt;br&gt;
Sunburst_plot_pdb.html - sunburst plot of the target hierarchy for all pdb entries in StrAcTable&lt;/p&gt;

&lt;p&gt;For further details please consult the publication.&lt;/p&gt;</description>
  </descriptions>
</resource>