{"id":"https://openalex.org/W2083339697","doi":"https://doi.org/10.1021/ci500062f","title":"An Unbiased Method To Build Benchmarking Sets for Ligand-Based Virtual Screening and its Application To GPCRs","display_name":"An Unbiased Method To Build Benchmarking Sets for Ligand-Based Virtual Screening and its Application To GPCRs","publication_year":2014,"publication_date":"2014-04-21","ids":{"openalex":"https://openalex.org/W2083339697","doi":"https://doi.org/10.1021/ci500062f","mag":"2083339697","pmid":"https://pubmed.ncbi.nlm.nih.gov/24749745"},"language":"en","primary_location":{"id":"doi:10.1021/ci500062f","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ci500062f","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/ci500062f","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":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","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":"bronze","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/ci500062f","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5040382093","display_name":"Jie Xia","orcid":"https://orcid.org/0000-0002-9567-3763"},"institutions":[{"id":"https://openalex.org/I137853757","display_name":"Howard University","ror":"https://ror.org/05gt1vc06","country_code":"US","type":"education","lineage":["https://openalex.org/I137853757"]},{"id":"https://openalex.org/I20231570","display_name":"Peking University","ror":"https://ror.org/02v51f717","country_code":"CN","type":"education","lineage":["https://openalex.org/I20231570"]},{"id":"https://openalex.org/I2801419637","display_name":"AIDS United","ror":"https://ror.org/05rdrc984","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I2801419637"]},{"id":"https://openalex.org/I4389425327","display_name":"Johns Hopkins University Center for AIDS Research","ror":"https://ror.org/05n52x113","country_code":null,"type":"facility","lineage":["https://openalex.org/I145311948","https://openalex.org/I4389425327"]}],"countries":["CN","US"],"is_corresponding":false,"raw_author_name":"Jie Xia","raw_affiliation_strings":["Molecular\rModeling and Drug Discovery Core for District of Columbia Developmental\rCenter for AIDS Research (DC D-CFAR), Laboratory of Cheminfomatics\rand Drug Design, Department of Pharmaceutical Sciences, College of\rPharmacy, Howard University, Washington, DC 20059, United States","State\rKey Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical\rSciences, Peking University, Beijing 100191, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Molecular\rModeling and Drug Discovery Core for District of Columbia Developmental\rCenter for AIDS Research (DC D-CFAR), Laboratory of Cheminfomatics\rand Drug Design, Department of Pharmaceutical Sciences, College of\rPharmacy, Howard University, Washington, DC 20059, United States","institution_ids":["https://openalex.org/I2801419637","https://openalex.org/I137853757","https://openalex.org/I4389425327"]},{"raw_affiliation_string":"State\rKey Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical\rSciences, Peking University, Beijing 100191, China","institution_ids":["https://openalex.org/I20231570"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5050950821","display_name":"Hongwei Jin","orcid":"https://orcid.org/0000-0001-6789-5249"},"institutions":[{"id":"https://openalex.org/I20231570","display_name":"Peking University","ror":"https://ror.org/02v51f717","country_code":"CN","type":"education","lineage":["https://openalex.org/I20231570"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hongwei Jin","raw_affiliation_strings":["State\rKey Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical\rSciences, Peking University, Beijing 100191, China","State#R#Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical#R#Sciences, Peking University, Beijing 100191, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State\rKey Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical\rSciences, Peking University, Beijing 100191, China","institution_ids":["https://openalex.org/I20231570"]},{"raw_affiliation_string":"State#R#Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical#R#Sciences, Peking University, Beijing 100191, China","institution_ids":["https://openalex.org/I20231570"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5049692186","display_name":"Zhenming Liu","orcid":"https://orcid.org/0000-0002-8993-4015"},"institutions":[{"id":"https://openalex.org/I20231570","display_name":"Peking University","ror":"https://ror.org/02v51f717","country_code":"CN","type":"education","lineage":["https://openalex.org/I20231570"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhenming Liu","raw_affiliation_strings":["State\rKey Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical\rSciences, Peking University, Beijing 100191, China","State#R#Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical#R#Sciences, Peking University, Beijing 100191, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State\rKey Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical\rSciences, Peking University, Beijing 100191, China","institution_ids":["https://openalex.org/I20231570"]},{"raw_affiliation_string":"State#R#Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical#R#Sciences, Peking University, Beijing 100191, China","institution_ids":["https://openalex.org/I20231570"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5113655627","display_name":"Liangren Zhang","orcid":null},"institutions":[{"id":"https://openalex.org/I20231570","display_name":"Peking University","ror":"https://ror.org/02v51f717","country_code":"CN","type":"education","lineage":["https://openalex.org/I20231570"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Liangren Zhang","raw_affiliation_strings":["State\rKey Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical\rSciences, Peking University, Beijing 100191, China","State#R#Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical#R#Sciences, Peking University, Beijing 100191, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State\rKey Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical\rSciences, Peking University, Beijing 100191, China","institution_ids":["https://openalex.org/I20231570"]},{"raw_affiliation_string":"State#R#Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical#R#Sciences, Peking University, Beijing 100191, China","institution_ids":["https://openalex.org/I20231570"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5046787731","display_name":"Xiang Simon Wang","orcid":"https://orcid.org/0000-0002-4156-3753"},"institutions":[{"id":"https://openalex.org/I137853757","display_name":"Howard University","ror":"https://ror.org/05gt1vc06","country_code":"US","type":"education","lineage":["https://openalex.org/I137853757"]},{"id":"https://openalex.org/I2801419637","display_name":"AIDS United","ror":"https://ror.org/05rdrc984","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I2801419637"]},{"id":"https://openalex.org/I4389425327","display_name":"Johns Hopkins University Center for AIDS Research","ror":"https://ror.org/05n52x113","country_code":null,"type":"facility","lineage":["https://openalex.org/I145311948","https://openalex.org/I4389425327"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Xiang Simon Wang","raw_affiliation_strings":["Molecular\rModeling and Drug Discovery Core for District of Columbia Developmental\rCenter for AIDS Research (DC D-CFAR), Laboratory of Cheminfomatics\rand Drug Design, Department of Pharmaceutical Sciences, College of\rPharmacy, Howard University, Washington, DC 20059, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Molecular\rModeling and Drug Discovery Core for District of Columbia Developmental\rCenter for AIDS Research (DC D-CFAR), Laboratory of Cheminfomatics\rand Drug Design, Department of Pharmaceutical Sciences, College of\rPharmacy, Howard University, Washington, DC 20059, United States","institution_ids":["https://openalex.org/I2801419637","https://openalex.org/I137853757","https://openalex.org/I4389425327"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5046787731","https://openalex.org/A5113655627"],"corresponding_institution_ids":["https://openalex.org/I137853757","https://openalex.org/I20231570","https://openalex.org/I2801419637","https://openalex.org/I4389425327"],"apc_list":null,"apc_paid":null,"fwci":5.0031,"has_fulltext":false,"cited_by_count":54,"citation_normalized_percentile":{"value":0.95732335,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"54","issue":"5","first_page":"1433","last_page":"1450"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"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":1.0,"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/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.9987000226974487,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9940999746322632,"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/benchmarking","display_name":"Benchmarking","score":0.9188438653945923},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.8668158054351807},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6286483407020569},{"id":"https://openalex.org/keywords/g-protein-coupled-receptor","display_name":"G protein-coupled receptor","score":0.5184542536735535},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.5111950039863586},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.49046918749809265},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.4718130826950073},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.4660521447658539},{"id":"https://openalex.org/keywords/metric","display_name":"Metric (unit)","score":0.45085471868515015},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.43304067850112915},{"id":"https://openalex.org/keywords/resolution","display_name":"Resolution (logic)","score":0.42339378595352173},{"id":"https://openalex.org/keywords/chemical-similarity","display_name":"Chemical similarity","score":0.4223363995552063},{"id":"https://openalex.org/keywords/decoy","display_name":"Decoy","score":0.415568083524704},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.3695330023765564},{"id":"https://openalex.org/keywords/structural-similarity","display_name":"Structural similarity","score":0.331665575504303},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.2982374429702759},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.29776719212532043},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.16905540227890015},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.1308411955833435},{"id":"https://openalex.org/keywords/genetics","display_name":"Genetics","score":0.08424171805381775},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.07853180170059204}],"concepts":[{"id":"https://openalex.org/C86251818","wikidata":"https://www.wikidata.org/wiki/Q816754","display_name":"Benchmarking","level":2,"score":0.9188438653945923},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.8668158054351807},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6286483407020569},{"id":"https://openalex.org/C135285700","wikidata":"https://www.wikidata.org/wiki/Q38173","display_name":"G protein-coupled receptor","level":3,"score":0.5184542536735535},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.5111950039863586},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.49046918749809265},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.4718130826950073},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4660521447658539},{"id":"https://openalex.org/C176217482","wikidata":"https://www.wikidata.org/wiki/Q860554","display_name":"Metric (unit)","level":2,"score":0.45085471868515015},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.43304067850112915},{"id":"https://openalex.org/C138268822","wikidata":"https://www.wikidata.org/wiki/Q1051925","display_name":"Resolution (logic)","level":2,"score":0.42339378595352173},{"id":"https://openalex.org/C24259465","wikidata":"https://www.wikidata.org/wiki/Q2272153","display_name":"Chemical similarity","level":3,"score":0.4223363995552063},{"id":"https://openalex.org/C2779179475","wikidata":"https://www.wikidata.org/wiki/Q3545649","display_name":"Decoy","level":3,"score":0.415568083524704},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.3695330023765564},{"id":"https://openalex.org/C139489369","wikidata":"https://www.wikidata.org/wiki/Q770846","display_name":"Structural similarity","level":2,"score":0.331665575504303},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.2982374429702759},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.29776719212532043},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.16905540227890015},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.1308411955833435},{"id":"https://openalex.org/C54355233","wikidata":"https://www.wikidata.org/wiki/Q7162","display_name":"Genetics","level":1,"score":0.08424171805381775},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.07853180170059204},{"id":"https://openalex.org/C162853370","wikidata":"https://www.wikidata.org/wiki/Q39809","display_name":"Marketing","level":1,"score":0.0},{"id":"https://openalex.org/C21547014","wikidata":"https://www.wikidata.org/wiki/Q1423657","display_name":"Operations management","level":1,"score":0.0},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.0},{"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/C144133560","wikidata":"https://www.wikidata.org/wiki/Q4830453","display_name":"Business","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","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":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019985","descriptor_name":"Benchmarking","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019985","descriptor_name":"Benchmarking","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019985","descriptor_name":"Benchmarking","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000819","qualifier_name":"agonists","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000819","qualifier_name":"agonists","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000819","qualifier_name":"agonists","is_major_topic":false},{"descriptor_ui":"D055598","descriptor_name":"Chemical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055598","descriptor_name":"Chemical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055598","descriptor_name":"Chemical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062313","descriptor_name":"Databases, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062313","descriptor_name":"Databases, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062313","descriptor_name":"Databases, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/ci500062f","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ci500062f","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/ci500062f","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":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:24749745","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24749745","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:europepmc.org:3359675","is_oa":false,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4038372","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/ci500062f","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ci500062f","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/ci500062f","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":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.5099999904632568,"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being"}],"awards":[{"id":"https://openalex.org/G1469812806","display_name":null,"funder_award_id":"P30AI087714","funder_id":"https://openalex.org/F4320337355","funder_display_name":"National Institute of Allergy and Infectious Diseases"},{"id":"https://openalex.org/G1725570126","display_name":null,"funder_award_id":"P30 AI087714","funder_id":"https://openalex.org/F4320337355","funder_display_name":"National Institute of Allergy and Infectious Diseases"},{"id":"https://openalex.org/G3069077348","display_name":null,"funder_award_id":"G12 MD007597","funder_id":"https://openalex.org/F4320337534","funder_display_name":"National Institute on Minority Health and Health Disparities"},{"id":"https://openalex.org/G3193263398","display_name":null,"funder_award_id":"G12MD007597","funder_id":"https://openalex.org/F4320337534","funder_display_name":"National Institute on Minority Health and Health Disparities"},{"id":"https://openalex.org/G8111395511","display_name":null,"funder_award_id":"5P30A10877714-02","funder_id":"https://openalex.org/F4320332505","funder_display_name":"U.S. Public Health Service"}],"funders":[{"id":"https://openalex.org/F4320332505","display_name":"U.S. Public Health Service","ror":"https://ror.org/05xf94514"},{"id":"https://openalex.org/F4320337355","display_name":"National Institute of Allergy and Infectious Diseases","ror":"https://ror.org/043z4tv69"},{"id":"https://openalex.org/F4320337534","display_name":"National Institute on Minority Health and Health Disparities","ror":"https://ror.org/0493hgw16"}],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2083339697.pdf"},"referenced_works_count":57,"referenced_works":["https://openalex.org/W1547225120","https://openalex.org/W1676716323","https://openalex.org/W1964513093","https://openalex.org/W1966950894","https://openalex.org/W1968319881","https://openalex.org/W1968682237","https://openalex.org/W1970208561","https://openalex.org/W1972279241","https://openalex.org/W1990451437","https://openalex.org/W1992041755","https://openalex.org/W1994179575","https://openalex.org/W1996975182","https://openalex.org/W1998273363","https://openalex.org/W1998912666","https://openalex.org/W2000655486","https://openalex.org/W2001191780","https://openalex.org/W2005329278","https://openalex.org/W2008732224","https://openalex.org/W2011033953","https://openalex.org/W2011781897","https://openalex.org/W2013090273","https://openalex.org/W2020389339","https://openalex.org/W2024610405","https://openalex.org/W2025135899","https://openalex.org/W2027482274","https://openalex.org/W2027492945","https://openalex.org/W2029549104","https://openalex.org/W2038772855","https://openalex.org/W2043307186","https://openalex.org/W2049821594","https://openalex.org/W2050015628","https://openalex.org/W2053480598","https://openalex.org/W2053606318","https://openalex.org/W2058220696","https://openalex.org/W2058820833","https://openalex.org/W2060531713","https://openalex.org/W2061457917","https://openalex.org/W2073081213","https://openalex.org/W2075769043","https://openalex.org/W2077399441","https://openalex.org/W2081266727","https://openalex.org/W2088388996","https://openalex.org/W2088436166","https://openalex.org/W2091230541","https://openalex.org/W2101445177","https://openalex.org/W2117505956","https://openalex.org/W2125792789","https://openalex.org/W2127553917","https://openalex.org/W2127760066","https://openalex.org/W2132842501","https://openalex.org/W2138512826","https://openalex.org/W2158698691","https://openalex.org/W2208175234","https://openalex.org/W2317062241","https://openalex.org/W2322472987","https://openalex.org/W2413169921","https://openalex.org/W4323238559"],"related_works":["https://openalex.org/W2088388996","https://openalex.org/W2114320488","https://openalex.org/W3206219789","https://openalex.org/W2770975816","https://openalex.org/W4255337529","https://openalex.org/W3046751625","https://openalex.org/W3042279869","https://openalex.org/W1537065157","https://openalex.org/W2085028502","https://openalex.org/W4292296636"],"abstract_inverted_index":{"Benchmarking":[0],"data":[1,66],"sets":[2,43,67,79,101],"have":[3],"become":[4],"common":[5,177],"in":[6,140],"recent":[7],"years":[8],"for":[9,40,52,68,81,102,237],"the":[10,16,23,31,74,85,88,128,137,162,192,200,228,248,251,257,263],"purpose":[11],"of":[12,33,77,90,110,124,156,164,188,191,206,230,240,250,260],"virtual":[13,25,48],"screening,":[14],"though":[15],"main":[17],"focus":[18],"had":[19],"been":[20],"placed":[21],"on":[22,107],"structure-based":[24],"screening":[26,49],"(SBVS)":[27],"approaches.":[28],"Due":[29],"to":[30,44,87,98,143,146,242],"lack":[32],"crystal":[34],"structures,":[35],"there":[36],"is":[37],"great":[38],"need":[39],"unbiased":[41,96],"benchmarking":[42,78,100,210,252],"evaluate":[45],"various":[46],"ligand-based":[47],"(LBVS)":[50],"methods":[51,118],"important":[53,225],"drug":[54],"targets":[55],"such":[56],"as":[57],"G":[58],"protein-coupled":[59],"receptors":[60],"(GPCRs).":[61],"To":[62,113],"date":[63],"these":[64],"ready-to-apply":[65],"LBVS":[69,103,178],"are":[70],"fairly":[71],"limited,":[72],"and":[73,104,133,150,158,170,185,203,234],"direct":[75],"usage":[76],"designed":[80],"SBVS":[82],"could":[83],"bring":[84],"biases":[86],"evaluation":[89],"LBVS.":[91],"Herein,":[92],"we":[93,222,255],"propose":[94],"an":[95,224],"method":[97,196],"build":[99],"validate":[105],"it":[106,244],"a":[108,186,207,238],"multitude":[109],"GPCRs":[111,209],"targets.":[112],"be":[114],"more":[115],"specific,":[116],"our":[117,165],"can":[119],"(1)":[120],"ensure":[121],"chemical":[122,141],"diversity":[123],"ligands,":[125],"(2)":[126],"maintain":[127],"physicochemical":[129],"similarity":[130],"between":[131],"ligands":[132,145,157],"decoys,":[134],"(3)":[135],"make":[136],"decoys":[138,231],"dissimilar":[139],"topology":[142],"all":[144],"avoid":[147],"false":[148],"negatives,":[149],"(4)":[151],"maximize":[152],"spatial":[153],"random":[154],"distribution":[155],"decoys.":[159],"We":[160],"evaluated":[161],"quality":[163,249],"Unbiased":[166,171],"Ligand":[167,214],"Set":[168,173],"(ULS)":[169],"Decoy":[172,217],"(UDS)":[174],"using":[175],"three":[176],"approaches,":[179],"with":[180],"Leave-One-Out":[181],"(LOO)":[182],"Cross-Validation":[183],"(CV)":[184],"metric":[187],"average":[189],"AUC":[190],"ROC":[193],"curves.":[194],"Our":[195],"has":[197],"greatly":[198],"reduced":[199],"\"artificial":[201],"enrichment\"":[202],"\"analogue":[204],"bias\"":[205],"published":[208],"set,":[211,253],"i.e.,":[212],"GPCR":[213],"Library":[215],"(GLL)/GPCR":[216],"Database":[218],"(GDD).":[219],"In":[220],"addition,":[221],"addressed":[223],"issue":[226],"about":[227],"ratio":[229,259],"per":[232],"ligand":[233],"found":[235],"that":[236],"range":[239],"30":[241],"100":[243],"does":[245],"not":[246],"affect":[247],"so":[254],"kept":[256],"original":[258],"39":[261],"from":[262],"GLL/GDD.":[264]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":10},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":5},{"year":2020,"cited_by_count":4},{"year":2019,"cited_by_count":7},{"year":2018,"cited_by_count":7},{"year":2017,"cited_by_count":5},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":6},{"year":2014,"cited_by_count":1}],"updated_date":"2026-06-23T06:36:01.041984","created_date":"2025-10-10T00:00:00"}