{"id":"https://openalex.org/W2460225311","doi":"https://doi.org/10.1186/s13321-016-0150-6","title":"Cheminformatics analysis of the AR agonist and antagonist datasets in PubChem","display_name":"Cheminformatics analysis of the AR agonist and antagonist datasets in PubChem","publication_year":2016,"publication_date":"2016-07-08","ids":{"openalex":"https://openalex.org/W2460225311","doi":"https://doi.org/10.1186/s13321-016-0150-6","mag":"2460225311","pmid":"https://pubmed.ncbi.nlm.nih.gov/27398098"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-016-0150-6","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-016-0150-6","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-016-0150-6","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"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 Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-016-0150-6","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5101997668","display_name":"Ming Hao","orcid":"https://orcid.org/0000-0001-7618-1934"},"institutions":[{"id":"https://openalex.org/I1299303238","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88","country_code":"US","type":"government","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238"]},{"id":"https://openalex.org/I4210109390","display_name":"National Center for Biotechnology Information","ror":"https://ror.org/02meqm098","country_code":"US","type":"facility","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I2800548410","https://openalex.org/I4210109390"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ming Hao","raw_affiliation_strings":["National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, MD 20894 USA","National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, USA"],"raw_orcid":"https://orcid.org/0000-0001-7618-1934","affiliations":[{"raw_affiliation_string":"National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, MD 20894 USA","institution_ids":["https://openalex.org/I1299303238","https://openalex.org/I4210109390"]},{"raw_affiliation_string":"National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, USA","institution_ids":["https://openalex.org/I1299303238","https://openalex.org/I4210109390"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5040349721","display_name":"Stephen H. Bryant","orcid":null},"institutions":[{"id":"https://openalex.org/I1299303238","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88","country_code":"US","type":"government","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238"]},{"id":"https://openalex.org/I4210109390","display_name":"National Center for Biotechnology Information","ror":"https://ror.org/02meqm098","country_code":"US","type":"facility","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I2800548410","https://openalex.org/I4210109390"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Stephen H. Bryant","raw_affiliation_strings":["National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, MD 20894 USA","National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, MD 20894 USA","institution_ids":["https://openalex.org/I1299303238","https://openalex.org/I4210109390"]},{"raw_affiliation_string":"National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, USA","institution_ids":["https://openalex.org/I1299303238","https://openalex.org/I4210109390"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5100413394","display_name":"Yanli Wang","orcid":null},"institutions":[{"id":"https://openalex.org/I1299303238","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88","country_code":"US","type":"government","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238"]},{"id":"https://openalex.org/I4210109390","display_name":"National Center for Biotechnology Information","ror":"https://ror.org/02meqm098","country_code":"US","type":"facility","lineage":["https://openalex.org/I1299022934","https://openalex.org/I1299303238","https://openalex.org/I2800548410","https://openalex.org/I4210109390"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Yanli Wang","raw_affiliation_strings":["National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, MD 20894 USA","National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, MD 20894 USA","institution_ids":["https://openalex.org/I1299303238","https://openalex.org/I4210109390"]},{"raw_affiliation_string":"National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, Bethesda, USA","institution_ids":["https://openalex.org/I1299303238","https://openalex.org/I4210109390"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5100413394"],"corresponding_institution_ids":["https://openalex.org/I1299303238","https://openalex.org/I4210109390"],"apc_list":{"value":2390,"currency":"USD","value_usd":2390},"apc_paid":{"value":2390,"currency":"USD","value_usd":2390},"fwci":0.6593,"has_fulltext":true,"cited_by_count":13,"citation_normalized_percentile":{"value":0.74442325,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":98},"biblio":{"volume":"8","issue":"1","first_page":"37","last_page":"37"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.838100016117096,"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":0.838100016117096,"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/T12254","display_name":"Machine Learning in Bioinformatics","score":0.03480000048875809,"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/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.016499999910593033,"subfield":{"id":"https://openalex.org/subfields/3004","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/pubchem","display_name":"PubChem","score":0.9895620346069336},{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.9540647268295288},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.61415696144104},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5594966411590576},{"id":"https://openalex.org/keywords/chembl","display_name":"chEMBL","score":0.5479852557182312},{"id":"https://openalex.org/keywords/agonist","display_name":"Agonist","score":0.5479776859283447},{"id":"https://openalex.org/keywords/pairwise-comparison","display_name":"Pairwise comparison","score":0.5428050756454468},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4037870168685913},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.37658214569091797},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.35975176095962524},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.30570825934410095},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.27823612093925476},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.21078944206237793},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.15114754438400269},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.1432405412197113},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.09635189175605774}],"concepts":[{"id":"https://openalex.org/C158180186","wikidata":"https://www.wikidata.org/wiki/Q278487","display_name":"PubChem","level":2,"score":0.9895620346069336},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.9540647268295288},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.61415696144104},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5594966411590576},{"id":"https://openalex.org/C63222358","wikidata":"https://www.wikidata.org/wiki/Q6120337","display_name":"chEMBL","level":3,"score":0.5479852557182312},{"id":"https://openalex.org/C2778938600","wikidata":"https://www.wikidata.org/wiki/Q389934","display_name":"Agonist","level":3,"score":0.5479776859283447},{"id":"https://openalex.org/C184898388","wikidata":"https://www.wikidata.org/wiki/Q1435712","display_name":"Pairwise comparison","level":2,"score":0.5428050756454468},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4037870168685913},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.37658214569091797},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.35975176095962524},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.30570825934410095},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.27823612093925476},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.21078944206237793},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.15114754438400269},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.1432405412197113},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.09635189175605774}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1186/s13321-016-0150-6","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-016-0150-6","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-016-0150-6","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"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 Cheminformatics","raw_type":"journal-article"},{"id":"pmid:27398098","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/27398098","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 cheminformatics","raw_type":"Journal Article"},{"id":"pmh:oai:europepmc.org:3904846","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4938998","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"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":"Text"}],"best_oa_location":{"id":"doi:10.1186/s13321-016-0150-6","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-016-0150-6","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-016-0150-6","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"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 Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"id":"https://openalex.org/F4320337372","display_name":"U.S. National Library of Medicine","ror":"https://ror.org/0060t0j89"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2460225311.pdf","grobid_xml":"https://content.openalex.org/works/W2460225311.grobid-xml"},"referenced_works_count":32,"referenced_works":["https://openalex.org/W764098304","https://openalex.org/W1964513093","https://openalex.org/W1973301610","https://openalex.org/W1980409763","https://openalex.org/W1988892042","https://openalex.org/W1994656008","https://openalex.org/W1997453506","https://openalex.org/W2005518172","https://openalex.org/W2009313526","https://openalex.org/W2010933199","https://openalex.org/W2027105714","https://openalex.org/W2029866800","https://openalex.org/W2038231372","https://openalex.org/W2048466652","https://openalex.org/W2060531713","https://openalex.org/W2077004593","https://openalex.org/W2079781933","https://openalex.org/W2086120478","https://openalex.org/W2090277229","https://openalex.org/W2096541451","https://openalex.org/W2102319243","https://openalex.org/W2105391890","https://openalex.org/W2113846323","https://openalex.org/W2158126103","https://openalex.org/W2162320224","https://openalex.org/W2162566713","https://openalex.org/W2167217849","https://openalex.org/W2328243716","https://openalex.org/W2330838234","https://openalex.org/W2332094099","https://openalex.org/W2332655091","https://openalex.org/W2410846838"],"related_works":["https://openalex.org/W4249248884","https://openalex.org/W2920928233","https://openalex.org/W4240782442","https://openalex.org/W3201640553","https://openalex.org/W4386453949","https://openalex.org/W4386823632","https://openalex.org/W1964976889","https://openalex.org/W2460225311","https://openalex.org/W2079781933","https://openalex.org/W3206329406"],"abstract_inverted_index":{"BACKGROUND:":[0],"As":[1],"one":[2,228],"of":[3,42,55,64,83,106,108,162,209,230],"the":[4,23,28,33,38,48,81,104,109,131,155,163,175,179,183,245,250,271],"largest":[5],"publicly":[6],"accessible":[7],"databases":[8],"for":[9,32,94,122,270],"hosting":[10],"chemical":[11,114],"structures":[12,115],"and":[13,40,73,111,116,126,158,174,186,217,249],"biological":[14],"activities,":[15],"PubChem":[16,59],"has":[17,51,88],"been":[18,89],"processing":[19],"bioassay":[20],"submissions":[21],"from":[22,91],"community":[24],"since":[25],"2004.":[26],"With":[27],"increase":[29],"in":[30,36,58],"volume":[31],"deposited":[34,52],"data":[35,57],"PubChem,":[37],"diversity":[39],"wealth":[41],"information":[43,264],"content":[44],"also":[45],"grows.":[46],"Recently,":[47],"Tox21":[49],"program,":[50],"a":[53,135,206,221],"series":[54],"pairwise":[56,97,246],"regarding":[60],"to":[61,76,129,153,226,244],"different":[62],"mechanism":[63,105],"actions":[65,107],"(MOA),":[66],"such":[67],"as":[68,118,120,147,149,203,205,256,258],"androgen":[69,272],"receptor":[70],"(AR)":[71],"agonist":[72,168,185],"antagonist":[74,172,187],"datasets,":[75,98],"study":[77,93],"cell":[78],"toxicity.":[79],"To":[80],"best":[82],"our":[84],"knowledge,":[85],"little":[86],"work":[87],"reported":[90,214],"cheminformatics":[92,137],"these":[95],"especially":[96],"which":[99,234],"may":[100],"provide":[101,262],"insight":[102],"into":[103],"compounds":[110,181,210,269],"relationship":[112,161],"between":[113,182],"functions,":[117],"well":[119,148,204,257],"guidance":[121],"lead":[123,268],"compound":[124],"selection":[125],"optimization.":[127],"Thus,":[128],"fill":[130],"gap,":[132],"we":[133],"performed":[134],"comprehensive":[136],"analysis,":[138,141],"including":[139],"scaffold":[140,253],"matched":[142],"molecular":[143,252],"pair":[144,229],"(MMP)":[145],"analysis":[146,152],"activity":[150,201,259],"cliff":[151],"investigate":[154],"structural":[156],"characteristics":[157],"discontinued":[159],"structure-activity":[160],"individual":[164],"dataset":[165,169,177],"(i.e.,":[166,178],"AR":[167,171,184,247],"or":[170,196],"dataset)":[173],"combined":[176],"common":[180],"datasets).":[188],"RESULTS:":[189],"Scaffolds":[190],"associated":[191],"only":[192],"with":[193,211],"potential":[194],"agonists":[195],"antagonists":[197],"were":[198,215,241],"identified.":[199],"MMP-based":[200],"cliffs,":[202],"small":[207],"group":[208],"dual":[212],"MOA":[213],"recognized":[216],"analyzed.":[218],"Moreover,":[219],"MOA-cliff,":[220],"novel":[222],"concept,":[223],"was":[224],"proposed":[225],"indicate":[227],"structurally":[231],"similar":[232],"molecules":[233],"exhibit":[235],"opposite":[236],"MOA.":[237],"CONCLUSIONS:":[238],"Cheminformatics":[239],"methods":[240],"successfully":[242],"applied":[243],"datasets":[248],"identified":[251],"characteristics,":[254],"MMPs":[255],"cliffs":[260],"might":[261],"useful":[263],"when":[265],"designing":[266],"new":[267],"receptor.":[273]},"counts_by_year":[{"year":2023,"cited_by_count":6},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":3},{"year":2019,"cited_by_count":2}],"updated_date":"2026-08-21T09:56:20.448147","created_date":"2025-10-10T00:00:00"}
