{"id":"https://openalex.org/W7204647339","doi":"https://doi.org/10.5281/zenodo.22161146","title":"Molecular Dynamics Simulations Data for GPX4 Inhibition by Metamizole and its primary metabolite MAA","display_name":"Molecular Dynamics Simulations Data for GPX4 Inhibition by Metamizole and its primary metabolite MAA","publication_year":2026,"publication_date":"2026-04-01","ids":{"openalex":"https://openalex.org/W7204647339","doi":"https://doi.org/10.5281/zenodo.22161146"},"language":"en","primary_location":{"id":"doi:10.5281/zenodo.22161146","doi":"https://doi.org/10.5281/zenodo.22161146","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.22161146","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Dataset"},"volume":null,"type":"dataset","indexed_in":["datacite"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.5281/zenodo.22161146","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5144378064","display_name":"\u015eEYMA VARINCA YILDIZ","orcid":"https://orcid.org/0000-0002-7057-3184","observed_orcids":["https://orcid.org/0000-0002-7057-3184"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Varinca Yildiz, Seyma","raw_affiliation_strings":[],"raw_orcid":"https://orcid.org/0000-0002-7057-3184","affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5007718506","display_name":"Sefer Baday","orcid":"https://orcid.org/0000-0002-2913-6687","observed_orcids":["https://orcid.org/0000-0002-2913-6687"]},"institutions":[{"id":"https://openalex.org/I48912391","display_name":"Istanbul Technical University","ror":"https://ror.org/059636586","country_code":"TR","type":"education","lineage":["https://openalex.org/I48912391"]}],"countries":["TR"],"is_corresponding":false,"raw_author_name":"Baday, Sefer","raw_affiliation_strings":["Istanbul Technical University"],"raw_orcid":"https://orcid.org/0000-0002-2913-6687","affiliations":[{"raw_affiliation_string":"Istanbul Technical University","institution_ids":["https://openalex.org/I48912391"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9911999702453613,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9911999702453613,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.0015999999595806003,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T12187","display_name":"Glutathione Transferases and Polymorphisms","score":0.000699999975040555,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/gpx4","display_name":"GPX4","score":0.9430000185966492},{"id":"https://openalex.org/keywords/metamizole","display_name":"dipyrone","score":0.8889999985694885},{"id":"https://openalex.org/keywords/meuse-river","display_name":"Meuse River","score":0.7910000085830688},{"id":"https://openalex.org/keywords/gpx4-inhibition","display_name":"GPX4 inhibition","score":0.871999979019165},{"id":"https://openalex.org/keywords/protein-ligand-complex","display_name":"protein-ligand complex","score":0.8389999866485596},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.7639999985694885},{"id":"https://openalex.org/keywords/molecular-dynamics-simulation","display_name":"molecular dynamics simulation","score":0.7799999713897705}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7635999917984009},{"id":"https://openalex.org/C2777477808","wikidata":"https://www.wikidata.org/wiki/Q407595","display_name":"Metabolite","level":2,"score":0.5956000089645386},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5446000099182129},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.4345000088214874},{"id":"https://openalex.org/C196235758","wikidata":"https://www.wikidata.org/wiki/Q3333419","display_name":"Primary metabolite","level":3,"score":0.42969998717308044},{"id":"https://openalex.org/C2777977315","wikidata":"https://www.wikidata.org/wiki/Q7243056","display_name":"Primary (astronomy)","level":2,"score":0.3756999969482422},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.3749000132083893},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.35249999165534973},{"id":"https://openalex.org/C2778808936","wikidata":"https://www.wikidata.org/wiki/Q422761","display_name":"Metamizole","level":3,"score":0.33399999141693115},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3181000053882599},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.3025999963283539},{"id":"https://openalex.org/C149151106","wikidata":"https://www.wikidata.org/wiki/Q4677569","display_name":"Active metabolite","level":3,"score":0.2953000068664551},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.2535000145435333}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.5281/zenodo.22161146","doi":"https://doi.org/10.5281/zenodo.22161146","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.22161146","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Dataset"},{"id":"doi:10.5281/zenodo.22161147","doi":"https://doi.org/10.5281/zenodo.22161147","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.22161147","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Dataset"}],"best_oa_location":{"id":"doi:10.5281/zenodo.22161146","doi":"https://doi.org/10.5281/zenodo.22161146","is_oa":true,"landing_page_url":"https://doi.org/10.5281/zenodo.22161146","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Dataset"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W7203570631","https://openalex.org/W6930502238","https://openalex.org/W6967941582","https://openalex.org/W6958732623","https://openalex.org/W3014198912","https://openalex.org/W2597743276","https://openalex.org/W7144731057","https://openalex.org/W2936670763"],"abstract_inverted_index":{"This":[0],"repository":[1],"contains":[2],"molecular":[3],"docking":[4],"input/coordinate":[5],"files":[6],"and":[7,14],"Desmond":[8],"MD":[9],"simulation":[10],"parameters/outputs":[11],"for":[12],"GPX4-metamizole":[13],"GPX4-MAA":[15],"protein-ligand":[16],"complexes.":[17]},"counts_by_year":[],"updated_date":"2026-10-28T10:33:24.094632","created_date":"2026-08-30T00:00:00"}
