January 13, 2026 Dataset Open Access

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

Dublin Core Export

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  <dc:creator>Gutermuth, Torben</dc:creator>
  <dc:creator>Ehmki, Emanuel S.R.</dc:creator>
  <dc:creator>Flachsenberg, Florian</dc:creator>
  <dc:creator>Penner, Patrick</dc:creator>
  <dc:creator>Hönig, Sophia M.N.</dc:creator>
  <dc:creator>Harren, Tobias</dc:creator>
  <dc:creator>Rarey, Matthias</dc:creator>
  <dc:date>2026-01-13</dc:date>
  <dc:description>All supporting data files for the StrAcTable publication and the StrAcTable datasets are given here.

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

For further details please consult the publication.</dc:description>
  <dc:identifier>https://www.fdr.uni-hamburg.de/record/18244</dc:identifier>
  <dc:identifier>10.25592/uhhfdm.18244</dc:identifier>
  <dc:identifier>oai:fdr.uni-hamburg.de:18244</dc:identifier>
  <dc:relation>doi:10.64898/2026.01.15.699426</dc:relation>
  <dc:relation>doi:10.25592/uhhfdm.18243</dc:relation>
  <dc:rights>info:eu-repo/semantics/openAccess</dc:rights>
  <dc:rights>https://creativecommons.org/licenses/by-nc-sa/3.0/legalcode</dc:rights>
  <dc:subject>Dataset, Bioactivities, ChEMBL, PDB</dc:subject>
  <dc:title>Supporting Information for the StrAcTable publication</dc:title>
  <dc:type>info:eu-repo/semantics/other</dc:type>
  <dc:type>dataset</dc:type>
</oai_dc:dc>