{"id":"https://openalex.org/W2346710580","doi":"https://doi.org/10.1021/acs.jcim.5b00523","title":"CSAR 2014: A Benchmark Exercise Using Unpublished Data from Pharma","display_name":"CSAR 2014: A Benchmark Exercise Using Unpublished Data from Pharma","publication_year":2016,"publication_date":"2016-05-06","ids":{"openalex":"https://openalex.org/W2346710580","doi":"https://doi.org/10.1021/acs.jcim.5b00523","mag":"2346710580"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5b00523","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5b00523","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"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/5228621","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5074146124","display_name":"Heather A. Carlson","orcid":"https://orcid.org/0000-0002-7495-1699"},"institutions":[{"id":"https://openalex.org/I27837315","display_name":"University of Michigan\u2013Ann Arbor","ror":"https://ror.org/00jmfr291","country_code":"US","type":"education","lineage":["https://openalex.org/I27837315"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Heather A. Carlson","raw_affiliation_strings":["Department\rof Medicinal Chemistry, College of Pharmacy, University of Michigan, 428 Church St., Ann Arbor, Michigan 48109-1065, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Medicinal Chemistry, College of Pharmacy, University of Michigan, 428 Church St., Ann Arbor, Michigan 48109-1065, United States","institution_ids":["https://openalex.org/I27837315"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101622170","display_name":"Richard D. Smith","orcid":"https://orcid.org/0000-0003-3083-2863"},"institutions":[{"id":"https://openalex.org/I27837315","display_name":"University of Michigan\u2013Ann Arbor","ror":"https://ror.org/00jmfr291","country_code":"US","type":"education","lineage":["https://openalex.org/I27837315"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Richard D. Smith","raw_affiliation_strings":["Department\rof Medicinal Chemistry, College of Pharmacy, University of Michigan, 428 Church St., Ann Arbor, Michigan 48109-1065, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Medicinal Chemistry, College of Pharmacy, University of Michigan, 428 Church St., Ann Arbor, Michigan 48109-1065, United States","institution_ids":["https://openalex.org/I27837315"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5066893661","display_name":"Kelly L. Damm\u2010Ganamet","orcid":"https://orcid.org/0000-0001-6377-8280"},"institutions":[{"id":"https://openalex.org/I27837315","display_name":"University of Michigan\u2013Ann Arbor","ror":"https://ror.org/00jmfr291","country_code":"US","type":"education","lineage":["https://openalex.org/I27837315"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Kelly L. Damm-Ganamet","raw_affiliation_strings":["Department\rof Medicinal Chemistry, College of Pharmacy, University of Michigan, 428 Church St., Ann Arbor, Michigan 48109-1065, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Medicinal Chemistry, College of Pharmacy, University of Michigan, 428 Church St., Ann Arbor, Michigan 48109-1065, United States","institution_ids":["https://openalex.org/I27837315"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5024364780","display_name":"Jeanne A. Stuckey","orcid":"https://orcid.org/0000-0002-4192-8900"},"institutions":[{"id":"https://openalex.org/I199037182","display_name":"Washtenaw Community College","ror":"https://ror.org/03k77wm53","country_code":"US","type":"education","lineage":["https://openalex.org/I199037182"]},{"id":"https://openalex.org/I27837315","display_name":"University of Michigan\u2013Ann Arbor","ror":"https://ror.org/00jmfr291","country_code":"US","type":"education","lineage":["https://openalex.org/I27837315"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jeanne A. Stuckey","raw_affiliation_strings":["Center\rfor Structural Biology, University of Michigan, 3358E Life Sciences Institute, 210\rWashtenaw Ave., Ann Arbor, Michigan 48109-2216, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center\rfor Structural Biology, University of Michigan, 3358E Life Sciences Institute, 210\rWashtenaw Ave., Ann Arbor, Michigan 48109-2216, United States","institution_ids":["https://openalex.org/I199037182","https://openalex.org/I27837315"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091254302","display_name":"Aqeel Ahmed","orcid":"https://orcid.org/0000-0001-8128-4364"},"institutions":[{"id":"https://openalex.org/I27837315","display_name":"University of Michigan\u2013Ann Arbor","ror":"https://ror.org/00jmfr291","country_code":"US","type":"education","lineage":["https://openalex.org/I27837315"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Aqeel Ahmed","raw_affiliation_strings":["Department\rof Medicinal Chemistry, College of Pharmacy, University of Michigan, 428 Church St., Ann Arbor, Michigan 48109-1065, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Medicinal Chemistry, College of Pharmacy, University of Michigan, 428 Church St., Ann Arbor, Michigan 48109-1065, United States","institution_ids":["https://openalex.org/I27837315"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063907103","display_name":"M.A. Convery","orcid":null},"institutions":[{"id":"https://openalex.org/I188950975","display_name":"GlaxoSmithKline (United Kingdom)","ror":"https://ror.org/01xsqw823","country_code":"GB","type":"company","lineage":["https://openalex.org/I188950975"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Maire A. Convery","raw_affiliation_strings":["Computational and Structural Sciences, Medicines Research Centre, GlaxoSmithKline Research & Development, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational and Structural Sciences, Medicines Research Centre, GlaxoSmithKline Research & Development, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom","institution_ids":["https://openalex.org/I188950975"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5024040683","display_name":"D.O. Somers","orcid":null},"institutions":[{"id":"https://openalex.org/I188950975","display_name":"GlaxoSmithKline (United Kingdom)","ror":"https://ror.org/01xsqw823","country_code":"GB","type":"company","lineage":["https://openalex.org/I188950975"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Donald O. Somers","raw_affiliation_strings":["Computational and Structural Sciences, Medicines Research Centre, GlaxoSmithKline Research & Development, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational and Structural Sciences, Medicines Research Centre, GlaxoSmithKline Research & Development, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom","institution_ids":["https://openalex.org/I188950975"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071688433","display_name":"Michael Kranz","orcid":"https://orcid.org/0000-0003-1024-0414"},"institutions":[{"id":"https://openalex.org/I188950975","display_name":"GlaxoSmithKline (United Kingdom)","ror":"https://ror.org/01xsqw823","country_code":"GB","type":"company","lineage":["https://openalex.org/I188950975"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Michael Kranz","raw_affiliation_strings":["Computational and Structural Sciences, Medicines Research Centre, GlaxoSmithKline Research & Development, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational and Structural Sciences, Medicines Research Centre, GlaxoSmithKline Research & Development, Gunnels Wood Road, Stevenage, Hertfordshire SG1 2NY, United Kingdom","institution_ids":["https://openalex.org/I188950975"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5039611759","display_name":"P.A. Elkins","orcid":null},"institutions":[{"id":"https://openalex.org/I4210114143","display_name":"GlaxoSmithKline (United States)","ror":"https://ror.org/025vn3989","country_code":"US","type":"company","lineage":["https://openalex.org/I188950975","https://openalex.org/I4210114143"]},{"id":"https://openalex.org/I2802890147","display_name":"South College","ror":"https://ror.org/01fryje29","country_code":"US","type":"education","lineage":["https://openalex.org/I2802890147"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Patricia A. Elkins","raw_affiliation_strings":["Computational and Structural Sciences, GlaxoSmithKline Research & Development, 1250 South Collegeville Road, Collegeville, Pennsylvania 19426, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational and Structural Sciences, GlaxoSmithKline Research & Development, 1250 South Collegeville Road, Collegeville, Pennsylvania 19426, United States","institution_ids":["https://openalex.org/I4210114143","https://openalex.org/I2802890147"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086412721","display_name":"Guanglei Cui","orcid":"https://orcid.org/0000-0001-7199-4880"},"institutions":[{"id":"https://openalex.org/I2802890147","display_name":"South College","ror":"https://ror.org/01fryje29","country_code":"US","type":"education","lineage":["https://openalex.org/I2802890147"]},{"id":"https://openalex.org/I4210114143","display_name":"GlaxoSmithKline (United States)","ror":"https://ror.org/025vn3989","country_code":"US","type":"company","lineage":["https://openalex.org/I188950975","https://openalex.org/I4210114143"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Guanglei Cui","raw_affiliation_strings":["Computational and Structural Sciences, GlaxoSmithKline Research & Development, 1250 South Collegeville Road, Collegeville, Pennsylvania 19426, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational and Structural Sciences, GlaxoSmithKline Research & Development, 1250 South Collegeville Road, Collegeville, Pennsylvania 19426, United States","institution_ids":["https://openalex.org/I4210114143","https://openalex.org/I2802890147"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006862248","display_name":"Catherine E. Peishoff","orcid":null},"institutions":[{"id":"https://openalex.org/I4210114143","display_name":"GlaxoSmithKline (United States)","ror":"https://ror.org/025vn3989","country_code":"US","type":"company","lineage":["https://openalex.org/I188950975","https://openalex.org/I4210114143"]},{"id":"https://openalex.org/I2802890147","display_name":"South College","ror":"https://ror.org/01fryje29","country_code":"US","type":"education","lineage":["https://openalex.org/I2802890147"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Catherine E. Peishoff","raw_affiliation_strings":["Computational and Structural Sciences, GlaxoSmithKline Research & Development, 1250 South Collegeville Road, Collegeville, Pennsylvania 19426, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational and Structural Sciences, GlaxoSmithKline Research & Development, 1250 South Collegeville Road, Collegeville, Pennsylvania 19426, United States","institution_ids":["https://openalex.org/I4210114143","https://openalex.org/I2802890147"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5109246934","display_name":"Millard H. Lambert","orcid":null},"institutions":[{"id":"https://openalex.org/I2802890147","display_name":"South College","ror":"https://ror.org/01fryje29","country_code":"US","type":"education","lineage":["https://openalex.org/I2802890147"]},{"id":"https://openalex.org/I4210114143","display_name":"GlaxoSmithKline (United States)","ror":"https://ror.org/025vn3989","country_code":"US","type":"company","lineage":["https://openalex.org/I188950975","https://openalex.org/I4210114143"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Millard H. Lambert","raw_affiliation_strings":["Computational and Structural Sciences, GlaxoSmithKline Research & Development, 1250 South Collegeville Road, Collegeville, Pennsylvania 19426, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational and Structural Sciences, GlaxoSmithKline Research & Development, 1250 South Collegeville Road, Collegeville, Pennsylvania 19426, United States","institution_ids":["https://openalex.org/I4210114143","https://openalex.org/I2802890147"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5076900353","display_name":"James B. Dunbar","orcid":"https://orcid.org/0009-0008-6752-1421"},"institutions":[{"id":"https://openalex.org/I27837315","display_name":"University of Michigan\u2013Ann Arbor","ror":"https://ror.org/00jmfr291","country_code":"US","type":"education","lineage":["https://openalex.org/I27837315"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"James B. Dunbar","raw_affiliation_strings":["Department\rof Medicinal Chemistry, College of Pharmacy, University of Michigan, 428 Church St., Ann Arbor, Michigan 48109-1065, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Medicinal Chemistry, College of Pharmacy, University of Michigan, 428 Church St., Ann Arbor, Michigan 48109-1065, United States","institution_ids":["https://openalex.org/I27837315"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":13,"corresponding_author_ids":["https://openalex.org/A5074146124"],"corresponding_institution_ids":["https://openalex.org/I27837315"],"apc_list":null,"apc_paid":null,"fwci":19.8261,"has_fulltext":false,"cited_by_count":110,"citation_normalized_percentile":{"value":0.99412439,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":100},"biblio":{"volume":"56","issue":"6","first_page":"1063","last_page":"1077"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9997000098228455,"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":0.9997000098228455,"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/T11710","display_name":"Biomedical Text Mining and Ontologies","score":0.977400004863739,"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":0.9758999943733215,"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/benchmark","display_name":"Benchmark (surveying)","score":0.6522766351699829},{"id":"https://openalex.org/keywords/psychology","display_name":"Psychology","score":0.3681931495666504},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.3460598587989807},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.34379124641418457},{"id":"https://openalex.org/keywords/geography","display_name":"Geography","score":0.11494848132133484},{"id":"https://openalex.org/keywords/cartography","display_name":"Cartography","score":0.07231602072715759}],"concepts":[{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.6522766351699829},{"id":"https://openalex.org/C15744967","wikidata":"https://www.wikidata.org/wiki/Q9418","display_name":"Psychology","level":0,"score":0.3681931495666504},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.3460598587989807},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.34379124641418457},{"id":"https://openalex.org/C205649164","wikidata":"https://www.wikidata.org/wiki/Q1071","display_name":"Geography","level":0,"score":0.11494848132133484},{"id":"https://openalex.org/C58640448","wikidata":"https://www.wikidata.org/wiki/Q42515","display_name":"Cartography","level":1,"score":0.07231602072715759}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5b00523","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5b00523","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":"pmh:oai:pubmedcentral.nih.gov:5228621","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/5228621","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":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:5228621","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/5228621","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":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":0.5799999833106995,"id":"https://metadata.un.org/sdg/1","display_name":"No poverty"}],"awards":[{"id":"https://openalex.org/G8824629976","display_name":null,"funder_award_id":"U01 GM086873","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"}],"funders":[{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":101,"referenced_works":["https://openalex.org/W175958581","https://openalex.org/W404240460","https://openalex.org/W1507887256","https://openalex.org/W1547295712","https://openalex.org/W1605578858","https://openalex.org/W1678356000","https://openalex.org/W1968142323","https://openalex.org/W1971652848","https://openalex.org/W1975377583","https://openalex.org/W1975926730","https://openalex.org/W1976402300","https://openalex.org/W1979985158","https://openalex.org/W1980143579","https://openalex.org/W1982206624","https://openalex.org/W1985588649","https://openalex.org/W1986476355","https://openalex.org/W1988437166","https://openalex.org/W1993046136","https://openalex.org/W1996087638","https://openalex.org/W1996164871","https://openalex.org/W1999802559","https://openalex.org/W2001220220","https://openalex.org/W2003356525","https://openalex.org/W2005968829","https://openalex.org/W2008792691","https://openalex.org/W2009423060","https://openalex.org/W2010286440","https://openalex.org/W2016155858","https://openalex.org/W2019574809","https://openalex.org/W2023405641","https://openalex.org/W2027403155","https://openalex.org/W2028609644","https://openalex.org/W2028629022","https://openalex.org/W2031142437","https://openalex.org/W2033582154","https://openalex.org/W2036438585","https://openalex.org/W2040880581","https://openalex.org/W2041822719","https://openalex.org/W2042572511","https://openalex.org/W2045192097","https://openalex.org/W2045664610","https://openalex.org/W2049362344","https://openalex.org/W2050456292","https://openalex.org/W2051060071","https://openalex.org/W2066273100","https://openalex.org/W2067732724","https://openalex.org/W2068281071","https://openalex.org/W2068465600","https://openalex.org/W2070880994","https://openalex.org/W2071557543","https://openalex.org/W2072180710","https://openalex.org/W2076779488","https://openalex.org/W2079159737","https://openalex.org/W2081678229","https://openalex.org/W2081955789","https://openalex.org/W2086126241","https://openalex.org/W2088970363","https://openalex.org/W2091845985","https://openalex.org/W2102377211","https://openalex.org/W2104146388","https://openalex.org/W2105668062","https://openalex.org/W2108257090","https://openalex.org/W2109801072","https://openalex.org/W2114779636","https://openalex.org/W2115787552","https://openalex.org/W2116903488","https://openalex.org/W2125792789","https://openalex.org/W2127233409","https://openalex.org/W2128332459","https://openalex.org/W2129352266","https://openalex.org/W2130479394","https://openalex.org/W2130952724","https://openalex.org/W2134967712","https://openalex.org/W2139307369","https://openalex.org/W2147232081","https://openalex.org/W2148512505","https://openalex.org/W2160821308","https://openalex.org/W2165531467","https://openalex.org/W2166402206","https://openalex.org/W2169562071","https://openalex.org/W2173904552","https://openalex.org/W2174436839","https://openalex.org/W2201713963","https://openalex.org/W2208175234","https://openalex.org/W2208203352","https://openalex.org/W2233270115","https://openalex.org/W2236779797","https://openalex.org/W2249451730","https://openalex.org/W2267970559","https://openalex.org/W2270302232","https://openalex.org/W2301625241","https://openalex.org/W2317066137","https://openalex.org/W2329862012","https://openalex.org/W2337273834","https://openalex.org/W2343658721","https://openalex.org/W2364255377","https://openalex.org/W2417432242","https://openalex.org/W2440823401","https://openalex.org/W2495596045","https://openalex.org/W4230723324","https://openalex.org/W4241814728"],"related_works":["https://openalex.org/W4391375266","https://openalex.org/W2748952813","https://openalex.org/W2378211422","https://openalex.org/W2745001401","https://openalex.org/W4321353415","https://openalex.org/W2130974462","https://openalex.org/W2028665553","https://openalex.org/W2086519370","https://openalex.org/W972276598","https://openalex.org/W2087343574"],"abstract_inverted_index":{"The":[0],"2014":[1,82],"CSAR":[2,81],"Benchmark":[3],"Exercise":[4],"was":[5,11,191,208,251,294],"the":[6,14,17,59,80,94,110,129,136,140,174,178,280],"last":[7],"community-wide":[8],"exercise":[9,372],"that":[10,114,257,312],"conducted":[12],"by":[13,103,109],"group":[15],"at":[16],"University":[18],"of":[19,58,79,128,169,177,303],"Michigan,":[20],"Ann":[21],"Arbor.":[22],"For":[23,309],"this":[24],"event,":[25],"GlaxoSmithKline":[26],"(GSK)":[27],"donated":[28],"unpublished":[29],"crystal":[30,290],"structures":[31,305],"and":[32,50,90,139,151,165,180,217,222,230,235,276,292,331,337,352],"affinity":[33],"data":[34,61],"from":[35,98],"in-house":[36],"projects.":[37],"Three":[38],"targets":[39],"were":[40,85,107,126,240,258],"used:":[41],"tRNA":[42],"(m1G37)":[43],"methyltransferase":[44],"(TrmD),":[45],"Spleen":[46],"Tyrosine":[47],"Kinase":[48],"(SYK),":[49],"Factor":[51],"Xa":[52],"(FXa).":[53],"A":[54],"particularly":[55,295],"strong":[56],"feature":[57],"GSK":[60],"is":[62,147,373],"its":[63],"large":[64],"size,":[65],"which":[66,363],"lends":[67],"greater":[68,210],"statistical":[69],"significance":[70],"to":[71,92,149,163,215,260,288,297,357,360],"comparisons":[72],"between":[73,135],"different":[74,186],"methods.":[75],"In":[76,158,278],"Phase":[77,159,200,204],"1":[78],"Exercise,":[83],"participants":[84,161],"given":[86,172],"several":[87],"protein\u2013ligand":[88],"complexes":[89],"asked":[91],"identify":[93,362],"one":[95],"near-native":[96],"pose":[97],"among":[99],"200":[100],"decoys":[101,106],"provided":[102],"CSAR.":[104],"Though":[105],"requested":[108],"community,":[111],"we":[112,143,152],"found":[113],"they":[115],"complicated":[116],"our":[117,371],"analysis.":[118],"We":[119],"could":[120],"not":[121,374],"discern":[122],"whether":[123],"poor":[124],"predictions":[125],"failures":[127],"chosen":[130],"method":[131,138],"or":[132],"an":[133,220,301],"incompatibility":[134],"participant\u2019s":[137],"setup":[141],"protocol":[142],"used.":[144],"This":[145],"problem":[146],"inherent":[148],"decoys,":[150],"strongly":[153],"advise":[154],"against":[155],"their":[156],"use.":[157],"2,":[160],"had":[162,219],"dock":[164,261],"rank/score":[166],"a":[167,181,185,192,209,322,375],"set":[168],"small":[170],"molecules":[171],"only":[173,348],"SMILES":[175],"strings":[176],"ligands":[179,250,287],"protein":[182,304,350],"structure":[183],"with":[184,233,321,336],"ligand":[187],"bound.":[188],"Overall,":[189],"docking":[190,216],"success":[193,299],"for":[194,253,306,347],"most":[195],"participants,":[196],"much":[197],"better":[198],"in":[199,203,242],"2":[201],"than":[202,368],"1.":[205],"However,":[206],"scoring":[207,218],"challenge.":[211],"No":[212],"particular":[213],"approach":[214],"edge,":[221],"successful":[223,241,367],"methods":[224],"included":[225],"empirical,":[226],"knowledge-based,":[227],"machine-learning,":[228],"shape-fitting,":[229],"even":[231],"those":[232],"solvation":[234],"entropy":[236],"terms.":[237],"Several":[238],"groups":[239],"ranking":[243,248],"TrmD":[244],"and/or":[245],"SYK,":[246],"but":[247],"FXa":[249],"intractable":[252],"all":[254,264,286],"participants.":[255],"Methods":[256],"able":[259],"well":[262],"across":[263,300],"submitted":[265],"systems":[266,355],"include":[267,317],"MDock,1":[268],"Glide-XP,2":[269],"PLANTS,3":[270],"Wilma,4":[271],"Gold,5":[272],"SMINA,6":[273],"Glide-XP2/PELE,7":[274],"FlexX,8":[275],"MedusaDock.9":[277],"fact,":[279],"submission":[281],"based":[282],"on":[283],"Glide-XP2/PELE7":[284],"cross-docked":[285],"many":[289,353],"structures,":[291],"it":[293],"impressive":[296],"see":[298],"ensemble":[302],"multiple":[307],"targets.":[308],"scoring/ranking,":[310],"submissions":[311],"showed":[313],"statistically":[314],"significant":[315],"achievement":[316],"MDock1":[318],"using":[319,326,329,333],"ITScore1,10":[320],"flexible-ligand":[323],"term,11":[324],"SMINA6":[325],"Autodock-Vina,12,13":[327],"FlexX8":[328],"HYDE,14":[330],"Glide-XP2":[332],"XP":[334],"DockScore2":[335],"without":[338],"ROCS15":[339],"shape":[340],"similarity.16":[341],"Of":[342],"course,":[343],"these":[344],"results":[345],"are":[346,365],"three":[349],"targets,":[351],"more":[354,366],"need":[356],"be":[358],"investigated":[359],"truly":[361],"approaches":[364],"others.":[369],"Furthermore,":[370],"competition.":[376]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":8},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":7},{"year":2022,"cited_by_count":7},{"year":2021,"cited_by_count":7},{"year":2020,"cited_by_count":18},{"year":2019,"cited_by_count":14},{"year":2018,"cited_by_count":17},{"year":2017,"cited_by_count":17},{"year":2016,"cited_by_count":7}],"updated_date":"2026-05-09T13:55:54.758798","created_date":"2016-06-24T00:00:00"}
