{"id":"https://openalex.org/W2022176178","doi":"https://doi.org/10.1007/s10822-013-9670-6","title":"Experimental versus predicted affinities for ligand binding to estrogen receptor: iterative selection and rescoring of docked poses systematically improves the correlation","display_name":"Experimental versus predicted affinities for ligand binding to estrogen receptor: iterative selection and rescoring of docked poses systematically improves the correlation","publication_year":2013,"publication_date":"2013-08-01","ids":{"openalex":"https://openalex.org/W2022176178","doi":"https://doi.org/10.1007/s10822-013-9670-6","mag":"2022176178","pmid":"https://pubmed.ncbi.nlm.nih.gov/23975271"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-013-9670-6","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-013-9670-6","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5084745359","display_name":"James S. Wright","orcid":"https://orcid.org/0000-0003-1627-3049"},"institutions":[{"id":"https://openalex.org/I67031392","display_name":"Carleton University","ror":"https://ror.org/02qtvee93","country_code":"CA","type":"education","lineage":["https://openalex.org/I67031392"]}],"countries":["CA"],"is_corresponding":true,"raw_author_name":"James S. Wright","raw_affiliation_strings":["Department of Chemistry, Carleton University, 1125 Colonel By Dr., Ottawa, K1S 5B6, Canada, jim_wright@carleton.ca","(Carleton University)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Carleton University, 1125 Colonel By Dr., Ottawa, K1S 5B6, Canada, jim_wright@carleton.ca","institution_ids":["https://openalex.org/I67031392"]},{"raw_affiliation_string":"(Carleton University)","institution_ids":["https://openalex.org/I67031392"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086256094","display_name":"James Michael Anderson","orcid":null},"institutions":[{"id":"https://openalex.org/I67031392","display_name":"Carleton University","ror":"https://ror.org/02qtvee93","country_code":"CA","type":"education","lineage":["https://openalex.org/I67031392"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"James M. Anderson","raw_affiliation_strings":["Department of Chemistry, Carleton University, 1125 Colonel By Dr., Ottawa, K1S 5B6, Canada","(Carleton University)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Carleton University, 1125 Colonel By Dr., Ottawa, K1S 5B6, Canada","institution_ids":["https://openalex.org/I67031392"]},{"raw_affiliation_string":"(Carleton University)","institution_ids":["https://openalex.org/I67031392"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006209926","display_name":"Hooman Shadnia","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Hooman Shadnia","raw_affiliation_strings":["Chemical Computing Group, 1010 Sherbrooke St. W., Montreal, QC, H3A 2R7, Canada","Chemical Computing Group"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemical Computing Group, 1010 Sherbrooke St. W., Montreal, QC, H3A 2R7, Canada","institution_ids":[]},{"raw_affiliation_string":"Chemical Computing Group","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5030570722","display_name":"Tony Durst","orcid":"https://orcid.org/0000-0001-5297-8674"},"institutions":[{"id":"https://openalex.org/I153718931","display_name":"University of Ottawa","ror":"https://ror.org/03c4mmv16","country_code":"CA","type":"education","lineage":["https://openalex.org/I153718931"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Tony Durst","raw_affiliation_strings":["Department of Chemistry, University of Ottawa, D\u2019Iorio Hall, 10 Marie Curie St., Ottawa, K1N 6N5, Canada","University of Ottawa"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Ottawa, D\u2019Iorio Hall, 10 Marie Curie St., Ottawa, K1N 6N5, Canada","institution_ids":["https://openalex.org/I153718931"]},{"raw_affiliation_string":"University of Ottawa","institution_ids":["https://openalex.org/I153718931"]}]},{"author_position":"last","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 of Chemistry, University of Illinois, Urbana, IL, 61801, USA","#N#\u2004University of Illinois"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Illinois, Urbana, IL, 61801, USA","institution_ids":["https://openalex.org/I157725225"]},{"raw_affiliation_string":"#N#\u2004University of Illinois","institution_ids":["https://openalex.org/I157725225"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5084745359"],"corresponding_institution_ids":["https://openalex.org/I67031392"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":2.9162,"has_fulltext":false,"cited_by_count":17,"citation_normalized_percentile":{"value":0.90635102,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"27","issue":"8","first_page":"707","last_page":"721"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994999766349792,"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":0.9994999766349792,"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":0.9980000257492065,"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/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.996999979019165,"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/binding-affinities","display_name":"Binding affinities","score":0.7806113958358765},{"id":"https://openalex.org/keywords/affinities","display_name":"Affinities","score":0.7073624134063721},{"id":"https://openalex.org/keywords/correlation","display_name":"Correlation","score":0.5552437901496887},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.49115726351737976},{"id":"https://openalex.org/keywords/function","display_name":"Function (biology)","score":0.45586729049682617},{"id":"https://openalex.org/keywords/rank","display_name":"Rank (graph theory)","score":0.4147069454193115},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.3952212631702423},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.35943442583084106},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3548879623413086},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.26984506845474243},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2365148663520813},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.18331646919250488},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.14873340725898743},{"id":"https://openalex.org/keywords/evolutionary-biology","display_name":"Evolutionary biology","score":0.1466556191444397},{"id":"https://openalex.org/keywords/genetics","display_name":"Genetics","score":0.1419965624809265},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.09820124506950378},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.0854102373123169}],"concepts":[{"id":"https://openalex.org/C3018795828","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Binding affinities","level":3,"score":0.7806113958358765},{"id":"https://openalex.org/C2780283098","wikidata":"https://www.wikidata.org/wiki/Q4688960","display_name":"Affinities","level":2,"score":0.7073624134063721},{"id":"https://openalex.org/C117220453","wikidata":"https://www.wikidata.org/wiki/Q5172842","display_name":"Correlation","level":2,"score":0.5552437901496887},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.49115726351737976},{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.45586729049682617},{"id":"https://openalex.org/C164226766","wikidata":"https://www.wikidata.org/wiki/Q7293202","display_name":"Rank (graph theory)","level":2,"score":0.4147069454193115},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3952212631702423},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.35943442583084106},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3548879623413086},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.26984506845474243},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2365148663520813},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.18331646919250488},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.14873340725898743},{"id":"https://openalex.org/C78458016","wikidata":"https://www.wikidata.org/wiki/Q840400","display_name":"Evolutionary biology","level":1,"score":0.1466556191444397},{"id":"https://openalex.org/C54355233","wikidata":"https://www.wikidata.org/wiki/Q7162","display_name":"Genetics","level":1,"score":0.1419965624809265},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.09820124506950378},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0854102373123169},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","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":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","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":"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":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D047628","descriptor_name":"Estrogen Receptor alpha","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D047628","descriptor_name":"Estrogen Receptor alpha","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D047628","descriptor_name":"Estrogen Receptor alpha","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D047628","descriptor_name":"Estrogen Receptor alpha","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D047628","descriptor_name":"Estrogen Receptor alpha","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D047628","descriptor_name":"Estrogen Receptor alpha","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"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":2,"locations":[{"id":"doi:10.1007/s10822-013-9670-6","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-013-9670-6","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:23975271","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/23975271","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 computer-aided molecular design","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.5,"id":"https://metadata.un.org/sdg/2","display_name":"Zero hunger"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320321026","display_name":"Ministry of Earth Sciences","ror":"https://ror.org/013cf5k59"},{"id":"https://openalex.org/F4320322724","display_name":"Ministry of Education, India","ror":"https://ror.org/048xjjh50"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":36,"referenced_works":["https://openalex.org/W1512801428","https://openalex.org/W1521867405","https://openalex.org/W1573009101","https://openalex.org/W1972361027","https://openalex.org/W1981429394","https://openalex.org/W1988111902","https://openalex.org/W1992852834","https://openalex.org/W1993285168","https://openalex.org/W2003356525","https://openalex.org/W2020040806","https://openalex.org/W2021502908","https://openalex.org/W2030286884","https://openalex.org/W2031972197","https://openalex.org/W2034174912","https://openalex.org/W2042184045","https://openalex.org/W2042452143","https://openalex.org/W2046037068","https://openalex.org/W2049046803","https://openalex.org/W2071447504","https://openalex.org/W2071717945","https://openalex.org/W2076973862","https://openalex.org/W2077091828","https://openalex.org/W2080982083","https://openalex.org/W2088604903","https://openalex.org/W2090035064","https://openalex.org/W2092723276","https://openalex.org/W2095732419","https://openalex.org/W2105527266","https://openalex.org/W2106199110","https://openalex.org/W2121895929","https://openalex.org/W2129858246","https://openalex.org/W2135817448","https://openalex.org/W2147421370","https://openalex.org/W2148512505","https://openalex.org/W2160907977","https://openalex.org/W2202155158"],"related_works":["https://openalex.org/W4206693359","https://openalex.org/W2103375140","https://openalex.org/W3088799521","https://openalex.org/W1515235085","https://openalex.org/W2346940354","https://openalex.org/W1966529741","https://openalex.org/W2419834012","https://openalex.org/W2514127012","https://openalex.org/W4296139765","https://openalex.org/W3209453710"],"abstract_inverted_index":null,"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":1},{"year":2015,"cited_by_count":5},{"year":2014,"cited_by_count":3}],"updated_date":"2026-06-19T15:47:20.252518","created_date":"2025-10-10T00:00:00"}