January 13, 2026 Dataset Open Access

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

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    <subfield code="a">&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;</subfield>
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