{"id":"https://openalex.org/W2076779488","doi":"https://doi.org/10.1021/ci200082t","title":"CSAR Benchmark Exercise of 2010: Selection of the Protein\u2013Ligand Complexes","display_name":"CSAR Benchmark Exercise of 2010: Selection of the Protein\u2013Ligand Complexes","publication_year":2011,"publication_date":"2011-07-05","ids":{"openalex":"https://openalex.org/W2076779488","doi":"https://doi.org/10.1021/ci200082t","mag":"2076779488","pmid":"https://pubmed.ncbi.nlm.nih.gov/21728306"},"language":"en","primary_location":{"id":"doi:10.1021/ci200082t","doi":"https://doi.org/10.1021/ci200082t","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ci200082t","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,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-2","poland-100","russia-white-list-1","vabb-shw"],"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":"public-domain","license_id":"https://openalex.org/licenses/public-domain","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1021/ci200082t","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5076900353","display_name":"James B. Dunbar","orcid":"https://orcid.org/0009-0008-6752-1421","observed_orcids":["https://orcid.org/0009-0008-6752-1421"]},"institutions":[{"id":"https://openalex.org/I27837315","display_name":"University of Michigan","ror":"https://ror.org/00jmfr291","country_code":"US","type":"education","lineage":["https://openalex.org/I27837315"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"James B. Dunbar","raw_affiliation_strings":["Department of Medicinal Chemistry, University of Michigan, 428 Church Street, Ann Arbor, Michigan 48109-1065, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry, University of Michigan, 428 Church Street, 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","observed_orcids":["https://orcid.org/0000-0003-3083-2863"]},"institutions":[{"id":"https://openalex.org/I27837315","display_name":"University of Michigan","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 of Medicinal Chemistry, University of Michigan, 428 Church Street, Ann Arbor, Michigan 48109-1065, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry, University of Michigan, 428 Church Street, Ann Arbor, Michigan 48109-1065, United States","institution_ids":["https://openalex.org/I27837315"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012092064","display_name":"Chao\u2010Yie Yang","orcid":"https://orcid.org/0000-0002-5445-0109","observed_orcids":["https://orcid.org/0000-0002-5445-0109"]},"institutions":[{"id":"https://openalex.org/I27837315","display_name":"University of Michigan","ror":"https://ror.org/00jmfr291","country_code":"US","type":"education","lineage":["https://openalex.org/I27837315"]},{"id":"https://openalex.org/I4210114445","display_name":"Michigan Medicine","ror":"https://ror.org/01zcpa714","country_code":"US","type":"healthcare","lineage":["https://openalex.org/I4210114445"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Chao-Yie Yang","raw_affiliation_strings":["Department of Internal Medicine\u2212Hematology/Oncology, University of Michigan, 1500 E Medical Center Drive, 7216 CC, Ann Arbor, Michigan 48109-0934, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Internal Medicine\u2212Hematology/Oncology, University of Michigan, 1500 E Medical Center Drive, 7216 CC, Ann Arbor, Michigan 48109-0934, United States","institution_ids":["https://openalex.org/I27837315","https://openalex.org/I4210114445"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5052340671","display_name":"Peter M.U. Ung","orcid":"https://orcid.org/0000-0002-6849-5252","observed_orcids":["https://orcid.org/0000-0002-6849-5252"]},"institutions":[{"id":"https://openalex.org/I27837315","display_name":"University of Michigan","ror":"https://ror.org/00jmfr291","country_code":"US","type":"education","lineage":["https://openalex.org/I27837315"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Peter Man-Un Ung","raw_affiliation_strings":["Department of Medicinal Chemistry, University of Michigan, 428 Church Street, Ann Arbor, Michigan 48109-1065, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry, University of Michigan, 428 Church Street, Ann Arbor, Michigan 48109-1065, United States","institution_ids":["https://openalex.org/I27837315"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5085500481","display_name":"Katrina W. Lexa","orcid":"https://orcid.org/0000-0001-7163-2302","observed_orcids":["https://orcid.org/0000-0001-7163-2302"]},"institutions":[{"id":"https://openalex.org/I27837315","display_name":"University of Michigan","ror":"https://ror.org/00jmfr291","country_code":"US","type":"education","lineage":["https://openalex.org/I27837315"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Katrina W. Lexa","raw_affiliation_strings":["Department of Medicinal Chemistry, University of Michigan, 428 Church Street, Ann Arbor, Michigan 48109-1065, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry, University of Michigan, 428 Church Street, Ann Arbor, Michigan 48109-1065, United States","institution_ids":["https://openalex.org/I27837315"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5011957277","display_name":"Nickolay A. Khazanov","orcid":"https://orcid.org/0000-0003-0368-7824","observed_orcids":["https://orcid.org/0000-0003-0368-7824"]},"institutions":[{"id":"https://openalex.org/I27837315","display_name":"University of Michigan","ror":"https://ror.org/00jmfr291","country_code":"US","type":"education","lineage":["https://openalex.org/I27837315"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Nickolay A. Khazanov","raw_affiliation_strings":["Bioinformatics Program, University of Michigan, 2017 Palmer Commons, 100 Washtenaw Avenue, Ann Arbor, Michigan 48109-2218, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Bioinformatics Program, University of Michigan, 2017 Palmer Commons, 100 Washtenaw Avenue, Ann Arbor, Michigan 48109-2218, 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","observed_orcids":["https://orcid.org/0000-0002-4192-8900"]},"institutions":[{"id":"https://openalex.org/I27837315","display_name":"University of Michigan","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 for Structural Biology, University of Michigan, 3358E Life Sciences Institute, 210 Washtenaw Avenue, Ann Arbor, Michigan 48109-2216, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center for Structural Biology, University of Michigan, 3358E Life Sciences Institute, 210 Washtenaw Avenue, Ann Arbor, Michigan 48109-2216, United States","institution_ids":["https://openalex.org/I27837315"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5073754378","display_name":"Shaomeng Wang","orcid":"https://orcid.org/0000-0002-8782-6950","observed_orcids":["https://orcid.org/0000-0002-8782-6950"]},"institutions":[{"id":"https://openalex.org/I27837315","display_name":"University of Michigan","ror":"https://ror.org/00jmfr291","country_code":"US","type":"education","lineage":["https://openalex.org/I27837315"]},{"id":"https://openalex.org/I4210114445","display_name":"Michigan Medicine","ror":"https://ror.org/01zcpa714","country_code":"US","type":"healthcare","lineage":["https://openalex.org/I4210114445"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Shaomeng Wang","raw_affiliation_strings":["Department of Internal Medicine\u2212Hematology/Oncology, University of Michigan, 1500 E Medical Center Drive, 7216 CC, Ann Arbor, Michigan 48109-0934, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Internal Medicine\u2212Hematology/Oncology, University of Michigan, 1500 E Medical Center Drive, 7216 CC, Ann Arbor, Michigan 48109-0934, United States","institution_ids":["https://openalex.org/I27837315","https://openalex.org/I4210114445"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5074146124","display_name":"Heather A. Carlson","orcid":"https://orcid.org/0000-0002-7495-1699","observed_orcids":["https://orcid.org/0000-0002-7495-1699"]},"institutions":[{"id":"https://openalex.org/I27837315","display_name":"University of Michigan","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 of Medicinal Chemistry, University of Michigan, 428 Church Street, Ann Arbor, Michigan 48109-1065, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry, University of Michigan, 428 Church Street, Ann Arbor, Michigan 48109-1065, United States","institution_ids":["https://openalex.org/I27837315"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5074146124","https://openalex.org/A5076900353"],"corresponding_institution_ids":["https://openalex.org/I27837315"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":{"value":4500,"currency":"USD","value_usd":4500},"fwci":11.0616,"has_fulltext":false,"cited_by_count":174,"citation_normalized_percentile":{"value":0.99009066,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":97,"max":100},"biblio":{"volume":"51","issue":"9","first_page":"2036","last_page":"2046"},"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/T10044","display_name":"Protein Structure and Dynamics","score":0.0,"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/T11908","display_name":"Protein Interaction Studies and Fluorescence Analysis","score":0.0,"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/protein-ligand-complex","display_name":"protein-ligand complex","score":0.8130000233650208},{"id":"https://openalex.org/keywords/docking-benchmark","display_name":"docking benchmark","score":0.5889999866485596},{"id":"https://openalex.org/keywords/binding-affinity-prediction","display_name":"binding affinity prediction","score":0.8220000267028809},{"id":"https://openalex.org/keywords/pdbbind","display_name":"PDBbind","score":0.5080000162124634},{"id":"https://openalex.org/keywords/congeneric-series","display_name":"congeneric series","score":0.7310000061988831},{"id":"https://openalex.org/keywords/drug-design","display_name":"drug design","score":0.5019999742507935}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5969841480255127},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5809915661811829},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5316358804702759},{"id":"https://openalex.org/C119145174","wikidata":"https://www.wikidata.org/wiki/Q7251429","display_name":"Protein Data Bank","level":3,"score":0.5285816788673401},{"id":"https://openalex.org/C58489278","wikidata":"https://www.wikidata.org/wiki/Q1172284","display_name":"Data set","level":2,"score":0.5265175104141235},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.4967244267463684},{"id":"https://openalex.org/C51632099","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Training set","level":2,"score":0.48871922492980957},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.48029467463493347},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.33687156438827515},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.2639772295951843},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.25340771675109863},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.2058241367340088},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.16411766409873962},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.15591466426849365},{"id":"https://openalex.org/C205649164","wikidata":"https://www.wikidata.org/wiki/Q1071","display_name":"Geography","level":0,"score":0.10233244299888611},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.08763790130615234},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C13280743","wikidata":"https://www.wikidata.org/wiki/Q131089","display_name":"Geodesy","level":1,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[{"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":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1021/ci200082t","doi":"https://doi.org/10.1021/ci200082t","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ci200082t","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,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-2","poland-100","russia-white-list-1","vabb-shw"],"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":"public-domain","license_id":"https://openalex.org/licenses/public-domain","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:21728306","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/21728306","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,"listed_in":[],"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":"Journal Article"},{"id":"pmh:oai:europepmc.org:2183352","doi":null,"is_oa":false,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3180202","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,"listed_in":[],"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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"},{"id":"pmh:oai:pubmedcentral.nih.gov:3180202","doi":null,"is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3180202","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,"listed_in":[],"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":"doi:10.1021/ci200082t","doi":"https://doi.org/10.1021/ci200082t","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ci200082t","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,"listed_in":["anvur-scientific","cwts-core","dongbi-b","jufo-1","ki-jl-1","medline","norway-2","poland-100","russia-white-list-1","vabb-shw"],"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":"public-domain","license_id":"https://openalex.org/licenses/public-domain","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[],"sustainable_development_goals_aurora":[{"id":"https://metadata.un.org/sdg/9","display_name":"Industry, innovation and infrastructure","score":0.49000000953674316}],"study_designs":[],"awards":[{"id":"https://openalex.org/G1027035476","display_name":null,"funder_award_id":"T32GM070449","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G142333285","display_name":null,"funder_award_id":"GM 070449","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G2530764414","display_name":null,"funder_award_id":"F32 GM100619","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G610373307","display_name":null,"funder_award_id":"T32GM007767","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G7916508355","display_name":null,"funder_award_id":"U01/GM086873","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G973650842","display_name":null,"funder_award_id":"GM-07767","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":41,"referenced_works":["https://openalex.org/W1505394602","https://openalex.org/W1605578858","https://openalex.org/W1656114533","https://openalex.org/W1972639869","https://openalex.org/W1973191530","https://openalex.org/W1983194490","https://openalex.org/W1987275960","https://openalex.org/W1988111902","https://openalex.org/W1993046136","https://openalex.org/W1998643444","https://openalex.org/W2001816314","https://openalex.org/W2003356525","https://openalex.org/W2007697641","https://openalex.org/W2012084558","https://openalex.org/W2031259080","https://openalex.org/W2032880022","https://openalex.org/W2036223570","https://openalex.org/W2038147869","https://openalex.org/W2040617462","https://openalex.org/W2051993924","https://openalex.org/W2058433776","https://openalex.org/W2067455153","https://openalex.org/W2077392616","https://openalex.org/W2078374001","https://openalex.org/W2087621126","https://openalex.org/W2092285329","https://openalex.org/W2096864392","https://openalex.org/W2114779636","https://openalex.org/W2117254509","https://openalex.org/W2118587156","https://openalex.org/W2121895929","https://openalex.org/W2128332459","https://openalex.org/W2130479394","https://openalex.org/W2135502915","https://openalex.org/W2137841449","https://openalex.org/W2138473864","https://openalex.org/W2143567718","https://openalex.org/W2146465875","https://openalex.org/W2164122903","https://openalex.org/W2171234651","https://openalex.org/W4246656072"],"related_works":["https://openalex.org/W585106548","https://openalex.org/W2475765637","https://openalex.org/W2605185882","https://openalex.org/W3114272811","https://openalex.org/W2078653892","https://openalex.org/W3008041775","https://openalex.org/W4313463972","https://openalex.org/W2000464453","https://openalex.org/W2786391746","https://openalex.org/W2991483587"],"abstract_inverted_index":{"A":[0],"major":[1],"goal":[2],"in":[3,120,149,249,264],"drug":[4],"design":[5],"is":[6,43,178,197],"the":[7,51,63,85,88,150,168,189,207,222,229,238,241,251,257],"improvement":[8],"of":[9,56,66,77,87,161,220,240,259],"computational":[10],"methods":[11],"for":[12,35],"docking":[13,67],"and":[14,29,68,73,92,138,173,228,254],"scoring.":[15],"The":[16,54,129,218],"Community":[17],"Structure":[18],"Activity":[19],"Resource":[20],"(CSAR)":[21],"aims":[22],"to":[23,61,83,180,188,199,235],"collect":[24],"available":[25],"data":[26,75,105,116,131,151,190,208,216,223,252],"from":[27,109,126,153],"industry":[28],"academia":[30],"which":[31,97,113,154,232],"may":[32,98],"be":[33],"used":[34],"this":[36,255],"purpose":[37],"(":[38],"www.csardock.org":[39],").":[40],"Also,":[41],"CSAR":[42],"charged":[44],"with":[45,95,124,210],"organizing":[46],"community-wide":[47],"exercises":[48,58],"based":[49],"on":[50,214],"collected":[52],"data.":[53],"first":[55,104],"these":[57],"was":[59,107,225],"aimed":[60],"gauge":[62],"overall":[64],"state":[65],"scoring,":[69],"using":[70],"a":[71,155,211,260],"large":[72],"diverse":[74,135],"set":[76,106,132,191,209,224],"protein-ligand":[78,136],"complexes.":[79],"Participants":[80],"were":[81],"asked":[82],"calculate":[84],"affinity":[86],"complexes":[89,137,148],"as":[90],"provided":[91],"then":[93],"recalculate":[94],"changes":[96],"improve":[99],"their":[100],"specific":[101],"method.":[102],"This":[103],"selected":[108],"existing":[110],"PDB":[111,127],"entries":[112,125],"had":[114],"binding":[115],"(K(d)":[117],"or":[118,146],"K(i))":[119],"Binding":[121],"MOAD,":[122],"augmented":[123],"bind.":[128],"final":[130],"contains":[133],"343":[134],"spans":[139],"14":[140],"pK(d).":[141],"Sixteen":[142],"proteins":[143],"have":[144],"three":[145],"more":[147],"set,":[152,253],"user":[156],"could":[157],"start":[158],"an":[159],"inspection":[160],"congeneric":[162],"series.":[163],"Inherent":[164],"experimental":[165],"error":[166],"limits":[167],"possible":[169],"correlation":[170],"between":[171],"scores":[172],"measured":[174],"affinity;":[175],"Pearson":[176,195],"R":[177,196],"limited":[179,198],"~":[181,200,203],"0.91":[182],"(Pearson":[183],"R2":[184,202],"0.83)":[185],"when":[186,205],"fitting":[187],"without":[192],"over":[193],"parameterizing.":[194],"0.83(Pearson":[201],"0.70)":[204],"scoring":[206],"method":[212],"trained":[213],"outside":[215],"[corrected].":[217],"details":[219],"how":[221],"initially":[226],"selected,":[227],"process":[230],"by":[231],"it":[233],"matured":[234],"better":[236],"fit":[237],"needs":[239],"community":[242],"are":[243],"presented.":[244],"Many":[245],"groups":[246],"generously":[247],"participated":[248],"improving":[250],"underscores":[256],"value":[258],"supportive,":[261],"collaborative":[262],"effort":[263],"moving":[265],"our":[266],"field":[267],"forward.":[268]},"counts_by_year":[{"year":2026,"cited_by_count":6},{"year":2025,"cited_by_count":20},{"year":2024,"cited_by_count":19},{"year":2023,"cited_by_count":14},{"year":2022,"cited_by_count":13},{"year":2021,"cited_by_count":12},{"year":2020,"cited_by_count":8},{"year":2019,"cited_by_count":14},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":10},{"year":2015,"cited_by_count":13},{"year":2014,"cited_by_count":13},{"year":2013,"cited_by_count":15},{"year":2012,"cited_by_count":7}],"updated_date":"2026-10-12T09:40:04.860316","created_date":"2025-10-10T00:00:00"}