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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{"conceptdoi":"10.25592/uhhfdm.18243","conceptrecid":"18243","created":"2026-01-16T07:15:19.479010+00:00","doi":"10.25592/uhhfdm.18244","id":18244,"links":{"badge":"https://www.fdr.uni-hamburg.de/badge/doi/10.25592/uhhfdm.18244.svg","conceptbadge":"https://www.fdr.uni-hamburg.de/badge/doi/10.25592/uhhfdm.18243.svg","conceptdoi":"http://doi.org/10.25592/uhhfdm.18243","doi":"http://doi.org/10.25592/uhhfdm.18244"},"metadata":{"access_right":"open","access_right_category":"success","communities":[{"id":"uhh"}],"creators":[{"affiliation":"Universit\u00e4t Hamburg","name":"Gutermuth, Torben","orcid":"0000-0002-9304-8251"},{"affiliation":"Universit\u00e4t Hamburg","name":"Ehmki, Emanuel S.R.","orcid":"0000-0003-0457-4856"},{"affiliation":"Universit\u00e4t Hamburg","name":"Flachsenberg, Florian","orcid":"0000-0001-7051-8719"},{"affiliation":"Universit\u00e4t Hamburg","name":"Penner, Patrick","orcid":"0000-0003-4988-6183"},{"affiliation":"Universit\u00e4t Hamburg","name":"H\u00f6nig, Sophia M.N."},{"affiliation":"Universit\u00e4t Hamburg","name":"Harren, Tobias","orcid":"0009-0004-1221-7765"},{"affiliation":"Universit\u00e4t Hamburg","name":"Rarey, Matthias","orcid":"0000-0002-9553-6531"}],"description":"<p>All supporting data files for the StrAcTable publication and the StrAcTable datasets are given here.</p>\n\n<p>Following is a short description of each file:<br>\nparsed_ligand_data.csv - parsed data of LigandExtactor<br>\nparsed_structuere_data.csv - parsed data of StructureProfiler<br>\nparsed_activity_data_raw.csv - parsed activity data of ActivityFinder (activity mode)<br>\nactive_site_data.csv - parsed active site mutation data of ActivityFinder (activity mode)<br>\nparsed_activity_data_raw_enriched.csv - parsed activity data of ActivityFinder with additional annotated data (activtiy mode)<br>\nfiltered_activites.csv - filtered version of parsed_activity_data_raw_enriched (activity mode)<br>\nchembl_target_dict_activities.json - json of all chembl targets for each entry (activity mode)<br>\nrefined_active_site_data.json - refined active site data for each entry (activity mode)<br>\ndiscarded_target_data_automated_activities.csv - target filtering cascade results (activity mode)<br>\nparsed_target_data_raw - parsed activity data of ActivityFinder (target mode)<br>\nparsed_target_data_enriched_raw.csv - parsed activity data of ActivityFinder with additional annotated data (target mode)<br>\nparsed_target_data_filtered.csv - filtered version of parsed_target_data_enriched_raw (target mode)<br>\nStrAcTable.csv - merge of ligand data, structure data and enriched activity data (activity mode)<br>\nStrAcTable_filtered.csv - merge of ligand data, structure data and filtered activity data (activity mode)<br>\nStrAcTableT.csv - merge of ligand data, structure data and enriched activity data (target mode)<br>\nStrAcTableT_filtered.csv - merge of ligand data, structure data and filtered activity data (target mode)<br>\nStrAcTable_comments.json - csvw explanation for all columns in StrAcTable<br>\nSunburst_plot_pdb.html - sunburst plot of the target hierarchy for all pdb entries in StrAcTable</p>\n\n<p>For further details please consult the publication.</p>","doi":"10.25592/uhhfdm.18244","keywords":["Dataset, Bioactivities, ChEMBL, PDB"],"license":{"id":"CC-BY-NC-SA-3.0"},"publication_date":"2026-01-13","related_identifiers":[{"identifier":"10.64898/2026.01.15.699426","relation":"isSupplementTo","scheme":"doi"},{"identifier":"10.25592/uhhfdm.18243","relation":"isVersionOf","scheme":"doi"}],"relations":{"version":[{"count":1,"index":0,"is_last":true,"last_child":{"pid_type":"recid","pid_value":"18244"},"parent":{"pid_type":"recid","pid_value":"18243"}}]},"resource_type":{"title":"Dataset","type":"dataset"},"title":"Supporting Information for the StrAcTable publication","version":"1.0.0"},"owners":[858],"revision":2,"updated":"2026-01-16T07:29:40.311949+00:00"}