{"id":"https://openalex.org/W4412015838","doi":"https://doi.org/10.1021/acs.jcim.5c00907","title":"Ultrahigh-Throughput Virtual Screening Strategies against PPI Targets: A Case Study of STAT Inhibitors","display_name":"Ultrahigh-Throughput Virtual Screening Strategies against PPI Targets: A Case Study of STAT Inhibitors","publication_year":2025,"publication_date":"2025-07-04","ids":{"openalex":"https://openalex.org/W4412015838","doi":"https://doi.org/10.1021/acs.jcim.5c00907","pmid":"https://pubmed.ncbi.nlm.nih.gov/40611790"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c00907","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00907","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1021/acs.jcim.5c00907","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5106109886","display_name":"Tibor Viktor Szalai","orcid":null},"institutions":[{"id":"https://openalex.org/I29770179","display_name":"Budapest University of Technology and Economics","ror":"https://ror.org/02w42ss30","country_code":"HU","type":"education","lineage":["https://openalex.org/I29770179"]},{"id":"https://openalex.org/I80251312","display_name":"HUN-REN Research Centre for Natural Sciences","ror":"https://ror.org/03zwxja46","country_code":"HU","type":"facility","lineage":["https://openalex.org/I4387152226","https://openalex.org/I80251312"]}],"countries":["HU"],"is_corresponding":false,"raw_author_name":"Tibor Viktor Szalai","raw_affiliation_strings":["Department of Inorganic and Analytical Chemistry, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, M\u0171egyetem rkp. 3, H-1111 Budapest, Hungary","Medicinal Chemistry Research Group and Drug Innovation Centre, HUN-REN Research Centre for Natural Sciences, Magyar tud\u00f3sok krt. 2, 1117 Budapest, Hungary"],"raw_orcid":"https://orcid.org/0009-0000-4088-3117","affiliations":[{"raw_affiliation_string":"Department of Inorganic and Analytical Chemistry, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, M\u0171egyetem rkp. 3, H-1111 Budapest, Hungary","institution_ids":["https://openalex.org/I29770179"]},{"raw_affiliation_string":"Medicinal Chemistry Research Group and Drug Innovation Centre, HUN-REN Research Centre for Natural Sciences, Magyar tud\u00f3sok krt. 2, 1117 Budapest, Hungary","institution_ids":["https://openalex.org/I80251312"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032896665","display_name":"Nikolett P\u00e9czka","orcid":null},"institutions":[{"id":"https://openalex.org/I29770179","display_name":"Budapest University of Technology and Economics","ror":"https://ror.org/02w42ss30","country_code":"HU","type":"education","lineage":["https://openalex.org/I29770179"]},{"id":"https://openalex.org/I80251312","display_name":"HUN-REN Research Centre for Natural Sciences","ror":"https://ror.org/03zwxja46","country_code":"HU","type":"facility","lineage":["https://openalex.org/I4387152226","https://openalex.org/I80251312"]}],"countries":["HU"],"is_corresponding":false,"raw_author_name":"Nikolett P\u00e9czka","raw_affiliation_strings":["Department of Organic Chemistry and Technology, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, M\u0171egyetem rkp. 3, H-1111 Budapest, Hungary","Medicinal Chemistry Research Group and Drug Innovation Centre, HUN-REN Research Centre for Natural Sciences, Magyar tud\u00f3sok krt. 2, 1117 Budapest, Hungary"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Organic Chemistry and Technology, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, M\u0171egyetem rkp. 3, H-1111 Budapest, Hungary","institution_ids":["https://openalex.org/I29770179"]},{"raw_affiliation_string":"Medicinal Chemistry Research Group and Drug Innovation Centre, HUN-REN Research Centre for Natural Sciences, Magyar tud\u00f3sok krt. 2, 1117 Budapest, Hungary","institution_ids":["https://openalex.org/I80251312"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5107011812","display_name":"Levente Sipos-Szab\u00f3","orcid":null},"institutions":[{"id":"https://openalex.org/I29770179","display_name":"Budapest University of Technology and Economics","ror":"https://ror.org/02w42ss30","country_code":"HU","type":"education","lineage":["https://openalex.org/I29770179"]},{"id":"https://openalex.org/I80251312","display_name":"HUN-REN Research Centre for Natural Sciences","ror":"https://ror.org/03zwxja46","country_code":"HU","type":"facility","lineage":["https://openalex.org/I4387152226","https://openalex.org/I80251312"]}],"countries":["HU"],"is_corresponding":false,"raw_author_name":"Levente Sipos-Szab\u00f3","raw_affiliation_strings":["Department of Organic Chemistry and Technology, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, M\u0171egyetem rkp. 3, H-1111 Budapest, Hungary","Medicinal Chemistry Research Group and Drug Innovation Centre, HUN-REN Research Centre for Natural Sciences, Magyar tud\u00f3sok krt. 2, 1117 Budapest, Hungary"],"raw_orcid":"https://orcid.org/0009-0002-1210-7940","affiliations":[{"raw_affiliation_string":"Department of Organic Chemistry and Technology, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, M\u0171egyetem rkp. 3, H-1111 Budapest, Hungary","institution_ids":["https://openalex.org/I29770179"]},{"raw_affiliation_string":"Medicinal Chemistry Research Group and Drug Innovation Centre, HUN-REN Research Centre for Natural Sciences, Magyar tud\u00f3sok krt. 2, 1117 Budapest, Hungary","institution_ids":["https://openalex.org/I80251312"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036896327","display_name":"L\u00e1szl\u00f3 Petri","orcid":"https://orcid.org/0000-0001-9881-5096"},"institutions":[{"id":"https://openalex.org/I80251312","display_name":"HUN-REN Research Centre for Natural Sciences","ror":"https://ror.org/03zwxja46","country_code":"HU","type":"facility","lineage":["https://openalex.org/I4387152226","https://openalex.org/I80251312"]}],"countries":["HU"],"is_corresponding":false,"raw_author_name":"L\u00e1szl\u00f3 Petri","raw_affiliation_strings":["Medicinal Chemistry Research Group and Drug Innovation Centre, HUN-REN Research Centre for Natural Sciences, Magyar tud\u00f3sok krt. 2, 1117 Budapest, Hungary"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Medicinal Chemistry Research Group and Drug Innovation Centre, HUN-REN Research Centre for Natural Sciences, Magyar tud\u00f3sok krt. 2, 1117 Budapest, Hungary","institution_ids":["https://openalex.org/I80251312"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026174702","display_name":"D\u00e1vid Bajusz","orcid":"https://orcid.org/0000-0003-4277-9481"},"institutions":[{"id":"https://openalex.org/I80251312","display_name":"HUN-REN Research Centre for Natural Sciences","ror":"https://ror.org/03zwxja46","country_code":"HU","type":"facility","lineage":["https://openalex.org/I4387152226","https://openalex.org/I80251312"]}],"countries":["HU"],"is_corresponding":true,"raw_author_name":"D\u00e1vid Bajusz","raw_affiliation_strings":["Medicinal Chemistry Research Group and Drug Innovation Centre, HUN-REN Research Centre for Natural Sciences, Magyar tud\u00f3sok krt. 2, 1117 Budapest, Hungary"],"raw_orcid":"https://orcid.org/0000-0003-4277-9481","affiliations":[{"raw_affiliation_string":"Medicinal Chemistry Research Group and Drug Innovation Centre, HUN-REN Research Centre for Natural Sciences, Magyar tud\u00f3sok krt. 2, 1117 Budapest, Hungary","institution_ids":["https://openalex.org/I80251312"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5022888378","display_name":"Gy\u00f6rgy M. Keser\u0171","orcid":"https://orcid.org/0000-0003-1039-7809"},"institutions":[{"id":"https://openalex.org/I29770179","display_name":"Budapest University of Technology and Economics","ror":"https://ror.org/02w42ss30","country_code":"HU","type":"education","lineage":["https://openalex.org/I29770179"]},{"id":"https://openalex.org/I80251312","display_name":"HUN-REN Research Centre for Natural Sciences","ror":"https://ror.org/03zwxja46","country_code":"HU","type":"facility","lineage":["https://openalex.org/I4387152226","https://openalex.org/I80251312"]}],"countries":["HU"],"is_corresponding":true,"raw_author_name":"Gy\u00f6rgy M. Keser\u0171","raw_affiliation_strings":["Department of Organic Chemistry and Technology, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, M\u0171egyetem rkp. 3, H-1111 Budapest, Hungary","Medicinal Chemistry Research Group and Drug Innovation Centre, HUN-REN Research Centre for Natural Sciences, Magyar tud\u00f3sok krt. 2, 1117 Budapest, Hungary"],"raw_orcid":"https://orcid.org/0000-0003-1039-7809","affiliations":[{"raw_affiliation_string":"Department of Organic Chemistry and Technology, Faculty of Chemical Technology and Biotechnology, Budapest University of Technology and Economics, M\u0171egyetem rkp. 3, H-1111 Budapest, Hungary","institution_ids":["https://openalex.org/I29770179"]},{"raw_affiliation_string":"Medicinal Chemistry Research Group and Drug Innovation Centre, HUN-REN Research Centre for Natural Sciences, Magyar tud\u00f3sok krt. 2, 1117 Budapest, Hungary","institution_ids":["https://openalex.org/I80251312"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5022888378","https://openalex.org/A5026174702"],"corresponding_institution_ids":["https://openalex.org/I29770179","https://openalex.org/I80251312"],"apc_list":null,"apc_paid":null,"fwci":3.6111,"has_fulltext":true,"cited_by_count":4,"citation_normalized_percentile":{"value":0.93593586,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":91,"max":99},"biblio":{"volume":"65","issue":"14","first_page":"7734","last_page":"7748"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11503","display_name":"Cytokine Signaling Pathways and Interactions","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},"topics":[{"id":"https://openalex.org/T11503","display_name":"Cytokine Signaling Pathways and Interactions","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9958000183105469,"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/T10274","display_name":"Synthesis and biological activity","score":0.9921000003814697,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/stat","display_name":"stat","score":0.7876043319702148},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.6958239078521729},{"id":"https://openalex.org/keywords/throughput","display_name":"Throughput","score":0.6642391681671143},{"id":"https://openalex.org/keywords/high-throughput-screening","display_name":"High-throughput screening","score":0.5937703251838684},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4782922863960266},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.4440973699092865},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.38170358538627625},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.30035126209259033},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.19210350513458252},{"id":"https://openalex.org/keywords/telecommunications","display_name":"Telecommunications","score":0.1388084590435028},{"id":"https://openalex.org/keywords/signal-transduction","display_name":"Signal transduction","score":0.13729619979858398},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.11527213454246521},{"id":"https://openalex.org/keywords/wireless","display_name":"Wireless","score":0.11378037929534912}],"concepts":[{"id":"https://openalex.org/C2778277574","wikidata":"https://www.wikidata.org/wiki/Q665327","display_name":"stat","level":4,"score":0.7876043319702148},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.6958239078521729},{"id":"https://openalex.org/C157764524","wikidata":"https://www.wikidata.org/wiki/Q1383412","display_name":"Throughput","level":3,"score":0.6642391681671143},{"id":"https://openalex.org/C51323132","wikidata":"https://www.wikidata.org/wiki/Q626251","display_name":"High-throughput screening","level":2,"score":0.5937703251838684},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4782922863960266},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4440973699092865},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.38170358538627625},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.30035126209259033},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.19210350513458252},{"id":"https://openalex.org/C76155785","wikidata":"https://www.wikidata.org/wiki/Q418","display_name":"Telecommunications","level":1,"score":0.1388084590435028},{"id":"https://openalex.org/C62478195","wikidata":"https://www.wikidata.org/wiki/Q828130","display_name":"Signal transduction","level":2,"score":0.13729619979858398},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.11527213454246521},{"id":"https://openalex.org/C555944384","wikidata":"https://www.wikidata.org/wiki/Q249","display_name":"Wireless","level":2,"score":0.11378037929534912},{"id":"https://openalex.org/C2778923194","wikidata":"https://www.wikidata.org/wiki/Q14912019","display_name":"STAT3","level":3,"score":0.0}],"mesh":[{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D050796","descriptor_name":"STAT3 Transcription Factor","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D050796","descriptor_name":"STAT3 Transcription Factor","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D050796","descriptor_name":"STAT3 Transcription Factor","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D050796","descriptor_name":"STAT3 Transcription Factor","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D050796","descriptor_name":"STAT3 Transcription Factor","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D050796","descriptor_name":"STAT3 Transcription Factor","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D050796","descriptor_name":"STAT3 Transcription Factor","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D050796","descriptor_name":"STAT3 Transcription Factor","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D050796","descriptor_name":"STAT3 Transcription Factor","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D050796","descriptor_name":"STAT3 Transcription Factor","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D050796","descriptor_name":"STAT3 Transcription Factor","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D050796","descriptor_name":"STAT3 Transcription Factor","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D050799","descriptor_name":"STAT5 Transcription Factor","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D050799","descriptor_name":"STAT5 Transcription Factor","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D050799","descriptor_name":"STAT5 Transcription Factor","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D050799","descriptor_name":"STAT5 Transcription Factor","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":true},{"descriptor_ui":"D050799","descriptor_name":"STAT5 Transcription Factor","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D050799","descriptor_name":"STAT5 Transcription Factor","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D050799","descriptor_name":"STAT5 Transcription Factor","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D050799","descriptor_name":"STAT5 Transcription Factor","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D050799","descriptor_name":"STAT5 Transcription Factor","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D050799","descriptor_name":"STAT5 Transcription Factor","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D050799","descriptor_name":"STAT5 Transcription Factor","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D050799","descriptor_name":"STAT5 Transcription Factor","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D057166","descriptor_name":"High-Throughput Screening Assays","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D057166","descriptor_name":"High-Throughput Screening Assays","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D057166","descriptor_name":"High-Throughput Screening Assays","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D057166","descriptor_name":"High-Throughput Screening Assays","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.5c00907","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00907","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:40611790","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40611790","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null},{"id":"pmh:oai:real.mtak.hu:224477","is_oa":true,"landing_page_url":"https://real.mtak.hu/224477/7/graphicalabs.jpeg","pdf_url":"https://real.mtak.hu/224477/1/szalai-et-al-2025-ultrahigh-throughput-virtual-screening-strategies-against-ppi-targets-a-case-study-of-stat-inhibitors.pdf","source":{"id":"https://openalex.org/S4306400081","display_name":"Repository of the Academy's Library (Library of the Hungarian Academy of Sciences)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210140733","host_organization_name":"Library and Information Centre of the Hungarian Academy of Sciences","host_organization_lineage":["https://openalex.org/I4210140733"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:pubmedcentral.nih.gov:12308805","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/12308805","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.5c00907","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00907","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G11062717","display_name":null,"funder_award_id":"K135150","funder_id":"https://openalex.org/F4320326762","funder_display_name":"Nemzeti Kutat\u00e1si Fejleszt\u00e9si \u00e9s Innov\u00e1ci\u00f3s Hivatal"},{"id":"https://openalex.org/G5322799138","display_name":null,"funder_award_id":"RRF-2.3.1-21-2022-00015","funder_id":"https://openalex.org/F4320326762","funder_display_name":"Nemzeti Kutat\u00e1si Fejleszt\u00e9si \u00e9s Innov\u00e1ci\u00f3s Hivatal"},{"id":"https://openalex.org/G755496742","display_name":null,"funder_award_id":"FK146063","funder_id":"https://openalex.org/F4320326762","funder_display_name":"Nemzeti Kutat\u00e1si Fejleszt\u00e9si \u00e9s Innov\u00e1ci\u00f3s Hivatal"}],"funders":[{"id":"https://openalex.org/F4320322192","display_name":"Magyar Tudom\u00e1nyos Akad\u00e9mia","ror":"https://ror.org/02ks8qq67"},{"id":"https://openalex.org/F4320326762","display_name":"Nemzeti Kutat\u00e1si Fejleszt\u00e9si \u00e9s Innov\u00e1ci\u00f3s Hivatal","ror":null}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":95,"referenced_works":["https://openalex.org/W1779691448","https://openalex.org/W1964982794","https://openalex.org/W1968319881","https://openalex.org/W1983166456","https://openalex.org/W1984459365","https://openalex.org/W1985348626","https://openalex.org/W1985588649","https://openalex.org/W1985995289","https://openalex.org/W1996040338","https://openalex.org/W2009423060","https://openalex.org/W2022308523","https://openalex.org/W2026318599","https://openalex.org/W2026501736","https://openalex.org/W2031168104","https://openalex.org/W2033091977","https://openalex.org/W2033768738","https://openalex.org/W2034341688","https://openalex.org/W2035134361","https://openalex.org/W2043509228","https://openalex.org/W2043911925","https://openalex.org/W2046954690","https://openalex.org/W2050236679","https://openalex.org/W2051316659","https://openalex.org/W2052892367","https://openalex.org/W2055888446","https://openalex.org/W2058584950","https://openalex.org/W2068406274","https://openalex.org/W2068944159","https://openalex.org/W2074356752","https://openalex.org/W2074370108","https://openalex.org/W2079715612","https://openalex.org/W2087852931","https://openalex.org/W2093392246","https://openalex.org/W2094602650","https://openalex.org/W2099547260","https://openalex.org/W2105649494","https://openalex.org/W2105668062","https://openalex.org/W2106383417","https://openalex.org/W2107670296","https://openalex.org/W2112582144","https://openalex.org/W2117525838","https://openalex.org/W2119456915","https://openalex.org/W2123789998","https://openalex.org/W2129153475","https://openalex.org/W2132261276","https://openalex.org/W2147028876","https://openalex.org/W2151222524","https://openalex.org/W2155396299","https://openalex.org/W2157261586","https://openalex.org/W2175130792","https://openalex.org/W2206437677","https://openalex.org/W2291003988","https://openalex.org/W2320463096","https://openalex.org/W2322504838","https://openalex.org/W2337779833","https://openalex.org/W2463036497","https://openalex.org/W2499874413","https://openalex.org/W2595982257","https://openalex.org/W2604847443","https://openalex.org/W2610854580","https://openalex.org/W2614419591","https://openalex.org/W2766670659","https://openalex.org/W2772832223","https://openalex.org/W2805942737","https://openalex.org/W2909048115","https://openalex.org/W2917410143","https://openalex.org/W2920724574","https://openalex.org/W2950615539","https://openalex.org/W2953385041","https://openalex.org/W2988515069","https://openalex.org/W2992092023","https://openalex.org/W2996361106","https://openalex.org/W3010774829","https://openalex.org/W3027975282","https://openalex.org/W3082866537","https://openalex.org/W3094640617","https://openalex.org/W3097411994","https://openalex.org/W3113182646","https://openalex.org/W3119952098","https://openalex.org/W3120361527","https://openalex.org/W3144567229","https://openalex.org/W3196866375","https://openalex.org/W4200233821","https://openalex.org/W4210629186","https://openalex.org/W4248107770","https://openalex.org/W4281719181","https://openalex.org/W4286655745","https://openalex.org/W4386976834","https://openalex.org/W4387393608","https://openalex.org/W4388455891","https://openalex.org/W4391693923","https://openalex.org/W4396574648","https://openalex.org/W4401164887","https://openalex.org/W4402699167","https://openalex.org/W4402925910"],"related_works":["https://openalex.org/W2059230675","https://openalex.org/W2376003823","https://openalex.org/W4402273478","https://openalex.org/W2594726310","https://openalex.org/W2355193834","https://openalex.org/W2014373272","https://openalex.org/W2614037532","https://openalex.org/W2551232629","https://openalex.org/W580487332","https://openalex.org/W2416707598"],"abstract_inverted_index":{")":[0],"libraries":[1,109],"of":[2,58,64,74,85,101,110,116,138,157,174,220,233],"synthetically":[3],"accessible":[4],"compounds":[5,245],"(uHTVS)":[6],"became":[7],"a":[8,48,212,225,237],"popular":[9,103],"approach":[10],"in":[11,129,153,167],"hit":[12,200,227],"identification.":[13],"With":[14],"AI-assisted":[15],"virtual":[16,149,175],"screening":[17,176],"workflows,":[18],"such":[19],"as":[20],"Deep":[21,104,205],"Docking,":[22],"these":[23,32],"protocols":[24],"might":[25],"be":[26],"feasible":[27],"even":[28],"without":[29],"supercomputers.":[30],"Yet,":[31],"methodologies":[33],"have":[34,151],"their":[35],"own":[36],"conceptual":[37],"limitations,":[38],"including":[39],"the":[40,55,62,72,75,86,92,99,102,136,139,171,188,230],"fact":[41],"that":[42,79],"physics-based":[43],"docking":[44,77,119,141],"is":[45,80,143,191],"replaced":[46],"by":[47],"cheaper":[49],"deep":[50],"learning":[51],"(DL)":[52],"step":[53,67],"for":[54,203],"vast":[56],"majority":[57],"compounds.":[59],"In":[60],"turn,":[61],"performance":[63,73,100],"this":[65],"DL":[66,93],"will":[68],"highly":[69,238],"depend":[70],"on":[71,107,122],"underlying":[76,140],"model":[78,142],"used":[81],"to":[82,90,145],"evaluate":[83],"parts":[84],"whole":[87],"data":[88],"set":[89],"train":[91],"architecture":[94],"itself.":[95],"Here,":[96],"we":[97,169],"evaluated":[98],"Docking":[105,206],"workflow":[106,240],"compound":[108,213],"different":[111],"sizes,":[112],"against":[113,177,229],"benchmark":[114],"cases":[115],"classic":[117],"brute-force":[118],"approaches":[120],"conducted":[121],"smaller":[123],"libraries.":[124],"We":[125],"were":[126],"especially":[127],"interested":[128],"more":[130,185,193],"difficult,":[131],"protein-protein":[132],"interaction-type":[133],"oncotargets":[134],"where":[135],"reliability":[137],"harder":[144],"assess.":[146],"Specifically,":[147],"our":[148],"screens":[150],"resulted":[152],"several":[154,217,221],"new":[155],"inhibitors":[156],"two":[158],"oncogenic":[159],"transcription":[160],"factors,":[161],"STAT3":[162],"and":[163],"STAT5b.":[164],"For":[165],"STAT5b,":[166,234],"particular,":[168],"disclose":[170],"first":[172],"application":[173],"its":[178],"N-terminal":[179],"domain,":[180],"whose":[181],"importance":[182],"was":[183],"recognized":[184],"recently.":[186],"While":[187],"AI-based":[189],"uHTVS":[190],"computationally":[192],"demanding,":[194],"it":[195],"can":[196,207],"achieve":[197],"exceptionally":[198],"good":[199],"rates":[201],"(50.0%":[202],"STAT3).":[204],"also":[208],"work":[209],"well":[210],"with":[211,241],"library":[214],"containing":[215],"only":[216],"million":[218],"(instead":[219],"billion)":[222],"compounds,":[223],"achieving":[224],"42.9%":[226],"rate":[228],"SH2":[231],"domain":[232],"while":[235],"presenting":[236],"economic":[239],"just":[242],"under":[243],"120,000":[244],"actually":[246],"docked.":[247]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":1}],"updated_date":"2026-04-28T14:05:53.105641","created_date":"2025-10-10T00:00:00"}
