{"id":"https://openalex.org/W2399340976","doi":"https://doi.org/10.1021/acs.jcim.5b00241","title":"Neural-Network Scoring Functions Identify Structurally Novel Estrogen-Receptor Ligands","display_name":"Neural-Network Scoring Functions Identify Structurally Novel Estrogen-Receptor Ligands","publication_year":2015,"publication_date":"2015-08-19","ids":{"openalex":"https://openalex.org/W2399340976","doi":"https://doi.org/10.1021/acs.jcim.5b00241","mag":"2399340976","pmid":"https://pubmed.ncbi.nlm.nih.gov/26286148"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5b00241","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5b00241","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":null,"license_id":null,"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":"green","oa_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4780411","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5084976210","display_name":"Jacob D. Durrant","orcid":"https://orcid.org/0000-0002-5808-4097"},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California, San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Jacob D. Durrant","raw_affiliation_strings":["Department of Chemistry & Biochemistry and the National Biomedical Computation Resource, University of California, San Diego, La Jolla, California 92093, United States"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry & Biochemistry and the National Biomedical Computation Resource, University of California, San Diego, La Jolla, California 92093, United States","institution_ids":["https://openalex.org/I36258959"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5061288899","display_name":"Kathryn E. Carlson","orcid":"https://orcid.org/0000-0002-1449-9645"},"institutions":[{"id":"https://openalex.org/I157725225","display_name":"University of Illinois Urbana-Champaign","ror":"https://ror.org/047426m28","country_code":"US","type":"education","lineage":["https://openalex.org/I157725225"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Kathryn E. Carlson","raw_affiliation_strings":["Department\rof Chemistry, University of Illinois at Urbana\u2212Champaign, Urbana, Illinois 61801, United States"],"affiliations":[{"raw_affiliation_string":"Department\rof Chemistry, University of Illinois at Urbana\u2212Champaign, Urbana, Illinois 61801, United States","institution_ids":["https://openalex.org/I157725225"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5004370604","display_name":"Teresa A. Martin","orcid":null},"institutions":[{"id":"https://openalex.org/I157725225","display_name":"University of Illinois Urbana-Champaign","ror":"https://ror.org/047426m28","country_code":"US","type":"education","lineage":["https://openalex.org/I157725225"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Teresa A. Martin","raw_affiliation_strings":["Department\rof Chemistry, University of Illinois at Urbana\u2212Champaign, Urbana, Illinois 61801, United States"],"affiliations":[{"raw_affiliation_string":"Department\rof Chemistry, University of Illinois at Urbana\u2212Champaign, Urbana, Illinois 61801, United States","institution_ids":["https://openalex.org/I157725225"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089731986","display_name":"Tavina L. Offutt","orcid":null},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California, San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Tavina L. Offutt","raw_affiliation_strings":["Department of Chemistry & Biochemistry and the National Biomedical Computation Resource, University of California, San Diego, La Jolla, California 92093, United States"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry & Biochemistry and the National Biomedical Computation Resource, University of California, San Diego, La Jolla, California 92093, United States","institution_ids":["https://openalex.org/I36258959"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5038966502","display_name":"Christopher G. Mayne","orcid":"https://orcid.org/0000-0001-8905-6569"},"institutions":[{"id":"https://openalex.org/I157725225","display_name":"University of Illinois Urbana-Champaign","ror":"https://ror.org/047426m28","country_code":"US","type":"education","lineage":["https://openalex.org/I157725225"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Christopher G. Mayne","raw_affiliation_strings":["Department\rof Chemistry, University of Illinois at Urbana\u2212Champaign, Urbana, Illinois 61801, United States"],"affiliations":[{"raw_affiliation_string":"Department\rof Chemistry, University of Illinois at Urbana\u2212Champaign, Urbana, Illinois 61801, United States","institution_ids":["https://openalex.org/I157725225"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054090841","display_name":"John A. Katzenellenbogen","orcid":"https://orcid.org/0000-0003-0914-0010"},"institutions":[{"id":"https://openalex.org/I157725225","display_name":"University of Illinois Urbana-Champaign","ror":"https://ror.org/047426m28","country_code":"US","type":"education","lineage":["https://openalex.org/I157725225"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"John A. Katzenellenbogen","raw_affiliation_strings":["Department\rof Chemistry, University of Illinois at Urbana\u2212Champaign, Urbana, Illinois 61801, United States"],"affiliations":[{"raw_affiliation_string":"Department\rof Chemistry, University of Illinois at Urbana\u2212Champaign, Urbana, Illinois 61801, United States","institution_ids":["https://openalex.org/I157725225"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5081468273","display_name":"Rommie E. Amaro","orcid":"https://orcid.org/0000-0002-9275-9553"},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California, San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Rommie E. Amaro","raw_affiliation_strings":["Department of Chemistry & Biochemistry and the National Biomedical Computation Resource, University of California, San Diego, La Jolla, California 92093, United States"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry & Biochemistry and the National Biomedical Computation Resource, University of California, San Diego, La Jolla, California 92093, United States","institution_ids":["https://openalex.org/I36258959"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5084976210"],"corresponding_institution_ids":["https://openalex.org/I36258959"],"apc_list":null,"apc_paid":null,"fwci":1.7526,"has_fulltext":false,"cited_by_count":39,"citation_normalized_percentile":{"value":0.86430737,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"55","issue":"9","first_page":"1953","last_page":"1961"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994000196456909,"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":0.9994000196456909,"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/T10756","display_name":"Estrogen and related hormone effects","score":0.9940000176429749,"subfield":{"id":"https://openalex.org/subfields/1311","display_name":"Genetics"},"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/T13526","display_name":"14-3-3 protein interactions","score":0.9492999911308289,"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/estrogen-receptor","display_name":"Estrogen receptor","score":0.5845109224319458},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.5816460847854614},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5413671731948853},{"id":"https://openalex.org/keywords/estrogen","display_name":"Estrogen","score":0.42974627017974854},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.41522693634033203},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.39768439531326294},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3690698742866516},{"id":"https://openalex.org/keywords/neuroscience","display_name":"Neuroscience","score":0.36625123023986816},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2794700264930725},{"id":"https://openalex.org/keywords/endocrinology","display_name":"Endocrinology","score":0.15614521503448486},{"id":"https://openalex.org/keywords/genetics","display_name":"Genetics","score":0.12900903820991516}],"concepts":[{"id":"https://openalex.org/C84606932","wikidata":"https://www.wikidata.org/wiki/Q416496","display_name":"Estrogen receptor","level":4,"score":0.5845109224319458},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.5816460847854614},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5413671731948853},{"id":"https://openalex.org/C2777164284","wikidata":"https://www.wikidata.org/wiki/Q277954","display_name":"Estrogen","level":2,"score":0.42974627017974854},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.41522693634033203},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.39768439531326294},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3690698742866516},{"id":"https://openalex.org/C169760540","wikidata":"https://www.wikidata.org/wiki/Q207011","display_name":"Neuroscience","level":1,"score":0.36625123023986816},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2794700264930725},{"id":"https://openalex.org/C134018914","wikidata":"https://www.wikidata.org/wiki/Q162606","display_name":"Endocrinology","level":1,"score":0.15614521503448486},{"id":"https://openalex.org/C54355233","wikidata":"https://www.wikidata.org/wiki/Q7162","display_name":"Genetics","level":1,"score":0.12900903820991516},{"id":"https://openalex.org/C530470458","wikidata":"https://www.wikidata.org/wiki/Q128581","display_name":"Breast cancer","level":3,"score":0.0},{"id":"https://openalex.org/C121608353","wikidata":"https://www.wikidata.org/wiki/Q12078","display_name":"Cancer","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004958","descriptor_name":"Estradiol","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004958","descriptor_name":"Estradiol","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004958","descriptor_name":"Estradiol","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011960","descriptor_name":"Receptors, Estrogen","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D011960","descriptor_name":"Receptors, Estrogen","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D011960","descriptor_name":"Receptors, Estrogen","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D011960","descriptor_name":"Receptors, Estrogen","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011960","descriptor_name":"Receptors, Estrogen","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011960","descriptor_name":"Receptors, Estrogen","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.5b00241","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5b00241","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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:26286148","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/26286148","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:pubmedcentral.nih.gov:4780411","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4780411","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"pmh:oai:pubmedcentral.nih.gov:4780411","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4780411","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"},"sustainable_development_goals":[{"score":0.6600000262260437,"id":"https://metadata.un.org/sdg/9","display_name":"Industry, innovation and infrastructure"}],"awards":[{"id":"https://openalex.org/G145338696","display_name":null,"funder_award_id":"P41 GM103426","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G299089034","display_name":null,"funder_award_id":"T32ES007326","funder_id":"https://openalex.org/F4320337361","funder_display_name":"National Institute of Environmental Health Sciences"},{"id":"https://openalex.org/G37249372","display_name":null,"funder_award_id":"DP2-OD007237","funder_id":"https://openalex.org/F4320337349","funder_display_name":"NIH Office of the Director"},{"id":"https://openalex.org/G6094678983","display_name":null,"funder_award_id":"DK015556","funder_id":"https://openalex.org/F4320337357","funder_display_name":"National Institute of Diabetes and Digestive and Kidney Diseases"}],"funders":[{"id":"https://openalex.org/F4320337349","display_name":"NIH Office of the Director","ror":"https://ror.org/00fj8a872"},{"id":"https://openalex.org/F4320337351","display_name":"National Cancer Institute","ror":"https://ror.org/040gcmg81"},{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"},{"id":"https://openalex.org/F4320337357","display_name":"National Institute of Diabetes and Digestive and Kidney Diseases","ror":"https://ror.org/00adh9b73"},{"id":"https://openalex.org/F4320337361","display_name":"National Institute of Environmental Health Sciences","ror":"https://ror.org/00j4k1h63"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":54,"referenced_works":["https://openalex.org/W1521206457","https://openalex.org/W1576412791","https://openalex.org/W1966796830","https://openalex.org/W1973026729","https://openalex.org/W1973974137","https://openalex.org/W1983393839","https://openalex.org/W1984925799","https://openalex.org/W1985588649","https://openalex.org/W1991537916","https://openalex.org/W1992947643","https://openalex.org/W1993046136","https://openalex.org/W1993285168","https://openalex.org/W2001883493","https://openalex.org/W2008398027","https://openalex.org/W2009841182","https://openalex.org/W2014359205","https://openalex.org/W2023125910","https://openalex.org/W2030286884","https://openalex.org/W2034964129","https://openalex.org/W2038542598","https://openalex.org/W2039028122","https://openalex.org/W2040870580","https://openalex.org/W2043115574","https://openalex.org/W2048257551","https://openalex.org/W2057108047","https://openalex.org/W2060531713","https://openalex.org/W2062244421","https://openalex.org/W2067732724","https://openalex.org/W2072886335","https://openalex.org/W2074522120","https://openalex.org/W2089337159","https://openalex.org/W2091327765","https://openalex.org/W2092285329","https://openalex.org/W2092693813","https://openalex.org/W2093543476","https://openalex.org/W2094202891","https://openalex.org/W2101738855","https://openalex.org/W2108245251","https://openalex.org/W2111650618","https://openalex.org/W2120898782","https://openalex.org/W2121273087","https://openalex.org/W2121895929","https://openalex.org/W2127760066","https://openalex.org/W2134967712","https://openalex.org/W2136427840","https://openalex.org/W2139444294","https://openalex.org/W2146465875","https://openalex.org/W2148512505","https://openalex.org/W2150232801","https://openalex.org/W2152630148","https://openalex.org/W2160205549","https://openalex.org/W2167549547","https://openalex.org/W2171643283","https://openalex.org/W4211239257"],"related_works":["https://openalex.org/W200925908","https://openalex.org/W2364285896","https://openalex.org/W3209895153","https://openalex.org/W2087504465","https://openalex.org/W2117019370","https://openalex.org/W3010551324","https://openalex.org/W4252776767","https://openalex.org/W2171150728","https://openalex.org/W1982850748","https://openalex.org/W2028354452"],"abstract_inverted_index":{"The":[0],"magnitude":[1],"of":[2,18,20,24,34,45,132],"the":[3,11,32,35,39,43,76,93,98,129,164],"investment":[4],"required":[5],"to":[6,10,41,48,64,101,116,124,158],"bring":[7],"a":[8,117],"drug":[9,119],"market":[12],"hinders":[13],"medical":[14],"progress,":[15],"requiring":[16],"hundreds":[17],"millions":[19],"dollars":[21],"and":[22,26],"years":[23],"research":[25],"development.":[27],"Any":[28],"innovation":[29],"that":[30,103,114],"improves":[31],"efficiency":[33],"drug-discovery":[36],"process":[37],"has":[38],"potential":[40],"accelerate":[42],"delivery":[44],"new":[46],"treatments":[47],"countless":[49],"patients":[50],"in":[51,60,62,81,128,147],"need.":[52],"\"Virtual":[53],"screening,\"":[54],"wherein":[55],"molecules":[56,113],"are":[57,106],"first":[58,165],"tested":[59],"silico":[61,148],"order":[63],"prioritize":[65],"compounds":[66,127],"for":[67,163],"subsequent":[68],"experimental":[69],"testing,":[70],"is":[71],"one":[72],"such":[73],"innovation.":[74],"Although":[75],"traditional":[77],"scoring":[78],"functions":[79],"used":[80],"virtual":[82],"screens":[83],"have":[84],"proven":[85],"useful,":[86],"improved":[87],"accuracy":[88],"requires":[89],"novel":[90,111,143],"approaches.":[91],"In":[92],"current":[94],"work,":[95],"we":[96],"use":[97],"estrogen":[99],"receptor":[100],"demonstrate":[102],"neural":[104],"networks":[105],"adept":[107],"at":[108],"identifying":[109],"structurally":[110],"small":[112],"bind":[115],"selected":[118],"target,":[120],"ultimately":[121],"allowing":[122],"experimentalists":[123],"test":[125],"fewer":[126],"earliest":[130],"stages":[131],"lead":[133],"identification":[134],"while":[135],"obtaining":[136],"higher":[137],"hit":[138],"rates.":[139],"We":[140],"describe":[141],"39":[142],"estrogen-receptor":[144],"ligands":[145],"identified":[146],"with":[149],"experimentally":[150],"determined":[151],"Ki":[152],"values":[153],"ranging":[154],"from":[155],"460":[156],"nM":[157],"20":[159],"\u03bcM,":[160],"presented":[161],"here":[162],"time.":[166]},"counts_by_year":[{"year":2024,"cited_by_count":7},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":4},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":12},{"year":2019,"cited_by_count":5},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}