{"id":"https://openalex.org/W2324073409","doi":"https://doi.org/10.1021/acs.jcim.5b00751","title":"Docking and Scoring with Target-Specific Pose Classifier Succeeds in Native-Like Pose Identification But Not Binding Affinity Prediction in the CSAR 2014 Benchmark Exercise","display_name":"Docking and Scoring with Target-Specific Pose Classifier Succeeds in Native-Like Pose Identification But Not Binding Affinity Prediction in the CSAR 2014 Benchmark Exercise","publication_year":2016,"publication_date":"2016-04-06","ids":{"openalex":"https://openalex.org/W2324073409","doi":"https://doi.org/10.1021/acs.jcim.5b00751","mag":"2324073409","pmid":"https://pubmed.ncbi.nlm.nih.gov/27050767"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5b00751","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5b00751","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5012562297","display_name":"Regina Politi","orcid":null},"institutions":[{"id":"https://openalex.org/I114027177","display_name":"University of North Carolina at Chapel Hill","ror":"https://ror.org/0130frc33","country_code":"US","type":"education","lineage":["https://openalex.org/I114027177"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Regina Politi","raw_affiliation_strings":["Laboratory for Molecular Modeling,\rDivision of Chemical Biology and\rMedicinal Chemistry, UNC Eshelman School of Pharmacy,\rand \u2021Department of Biochemistry\rand Biophysics, School of Medicine, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States"],"affiliations":[{"raw_affiliation_string":"Laboratory for Molecular Modeling,\rDivision of Chemical Biology and\rMedicinal Chemistry, UNC Eshelman School of Pharmacy,\rand \u2021Department of Biochemistry\rand Biophysics, School of Medicine, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States","institution_ids":["https://openalex.org/I114027177"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079970018","display_name":"Marino Convertino","orcid":null},"institutions":[{"id":"https://openalex.org/I114027177","display_name":"University of North Carolina at Chapel Hill","ror":"https://ror.org/0130frc33","country_code":"US","type":"education","lineage":["https://openalex.org/I114027177"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Marino Convertino","raw_affiliation_strings":["Laboratory for Molecular Modeling,\rDivision of Chemical Biology and\rMedicinal Chemistry, UNC Eshelman School of Pharmacy,\rand \u2021Department of Biochemistry\rand Biophysics, School of Medicine, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States"],"affiliations":[{"raw_affiliation_string":"Laboratory for Molecular Modeling,\rDivision of Chemical Biology and\rMedicinal Chemistry, UNC Eshelman School of Pharmacy,\rand \u2021Department of Biochemistry\rand Biophysics, School of Medicine, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States","institution_ids":["https://openalex.org/I114027177"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5103088096","display_name":"Konstantin I. Popov","orcid":"https://orcid.org/0000-0002-9394-972X"},"institutions":[{"id":"https://openalex.org/I114027177","display_name":"University of North Carolina at Chapel Hill","ror":"https://ror.org/0130frc33","country_code":"US","type":"education","lineage":["https://openalex.org/I114027177"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Konstantin Popov","raw_affiliation_strings":["Laboratory for Molecular Modeling,\rDivision of Chemical Biology and\rMedicinal Chemistry, UNC Eshelman School of Pharmacy,\rand \u2021Department of Biochemistry\rand Biophysics, School of Medicine, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States"],"affiliations":[{"raw_affiliation_string":"Laboratory for Molecular Modeling,\rDivision of Chemical Biology and\rMedicinal Chemistry, UNC Eshelman School of Pharmacy,\rand \u2021Department of Biochemistry\rand Biophysics, School of Medicine, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States","institution_ids":["https://openalex.org/I114027177"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5033490428","display_name":"Nikolay V. Dokholyan","orcid":"https://orcid.org/0000-0002-8225-4025"},"institutions":[{"id":"https://openalex.org/I114027177","display_name":"University of North Carolina at Chapel Hill","ror":"https://ror.org/0130frc33","country_code":"US","type":"education","lineage":["https://openalex.org/I114027177"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Nikolay V. Dokholyan","raw_affiliation_strings":["Laboratory for Molecular Modeling,\rDivision of Chemical Biology and\rMedicinal Chemistry, UNC Eshelman School of Pharmacy,\rand \u2021Department of Biochemistry\rand Biophysics, School of Medicine, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States"],"affiliations":[{"raw_affiliation_string":"Laboratory for Molecular Modeling,\rDivision of Chemical Biology and\rMedicinal Chemistry, UNC Eshelman School of Pharmacy,\rand \u2021Department of Biochemistry\rand Biophysics, School of Medicine, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States","institution_ids":["https://openalex.org/I114027177"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5078536199","display_name":"Alexander Tropsha","orcid":"https://orcid.org/0000-0003-3802-8896"},"institutions":[{"id":"https://openalex.org/I114027177","display_name":"University of North Carolina at Chapel Hill","ror":"https://ror.org/0130frc33","country_code":"US","type":"education","lineage":["https://openalex.org/I114027177"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Alexander Tropsha","raw_affiliation_strings":["Laboratory for Molecular Modeling,\rDivision of Chemical Biology and\rMedicinal Chemistry, UNC Eshelman School of Pharmacy,\rand \u2021Department of Biochemistry\rand Biophysics, School of Medicine, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States"],"affiliations":[{"raw_affiliation_string":"Laboratory for Molecular Modeling,\rDivision of Chemical Biology and\rMedicinal Chemistry, UNC Eshelman School of Pharmacy,\rand \u2021Department of Biochemistry\rand Biophysics, School of Medicine, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States","institution_ids":["https://openalex.org/I114027177"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5012562297"],"corresponding_institution_ids":["https://openalex.org/I114027177"],"apc_list":null,"apc_paid":null,"fwci":1.503,"has_fulltext":false,"cited_by_count":15,"citation_normalized_percentile":{"value":0.87779214,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"56","issue":"6","first_page":"1032","last_page":"1041"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10812","display_name":"Human Pose and Action Recognition","score":0.9840999841690063,"subfield":{"id":"https://openalex.org/subfields/1707","display_name":"Computer Vision and Pattern Recognition"},"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/T10812","display_name":"Human Pose and Action Recognition","score":0.9840999841690063,"subfield":{"id":"https://openalex.org/subfields/1707","display_name":"Computer Vision and Pattern Recognition"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.6521648168563843},{"id":"https://openalex.org/keywords/classifier","display_name":"Classifier (UML)","score":0.6516923904418945},{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.5533077716827393},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4841523766517639},{"id":"https://openalex.org/keywords/identification","display_name":"Identification (biology)","score":0.45011600852012634},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.4335663914680481},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.4206070303916931},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.4171968102455139},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.22495058178901672},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.16184347867965698},{"id":"https://openalex.org/keywords/geography","display_name":"Geography","score":0.05734008550643921}],"concepts":[{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.6521648168563843},{"id":"https://openalex.org/C95623464","wikidata":"https://www.wikidata.org/wiki/Q1096149","display_name":"Classifier (UML)","level":2,"score":0.6516923904418945},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.5533077716827393},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4841523766517639},{"id":"https://openalex.org/C116834253","wikidata":"https://www.wikidata.org/wiki/Q2039217","display_name":"Identification (biology)","level":2,"score":0.45011600852012634},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.4335663914680481},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.4206070303916931},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.4171968102455139},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.22495058178901672},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.16184347867965698},{"id":"https://openalex.org/C205649164","wikidata":"https://www.wikidata.org/wiki/Q1071","display_name":"Geography","level":0,"score":0.05734008550643921},{"id":"https://openalex.org/C59822182","wikidata":"https://www.wikidata.org/wiki/Q441","display_name":"Botany","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},{"id":"https://openalex.org/C13280743","wikidata":"https://www.wikidata.org/wiki/Q131089","display_name":"Geodesy","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000072377","descriptor_name":"Syk Kinase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000072377","descriptor_name":"Syk Kinase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000072377","descriptor_name":"Syk Kinase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000072377","descriptor_name":"Syk Kinase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000072377","descriptor_name":"Syk Kinase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000072377","descriptor_name":"Syk Kinase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","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":"D012359","descriptor_name":"tRNA Methyltransferases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D012359","descriptor_name":"tRNA Methyltransferases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D012359","descriptor_name":"tRNA Methyltransferases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D012359","descriptor_name":"tRNA Methyltransferases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012359","descriptor_name":"tRNA Methyltransferases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012359","descriptor_name":"tRNA Methyltransferases","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D015951","descriptor_name":"Factor Xa","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D015951","descriptor_name":"Factor Xa","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D015951","descriptor_name":"Factor Xa","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D015951","descriptor_name":"Factor Xa","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015951","descriptor_name":"Factor Xa","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015951","descriptor_name":"Factor Xa","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D019985","descriptor_name":"Benchmarking","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":false},{"descriptor_ui":"D019985","descriptor_name":"Benchmarking","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5b00751","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5b00751","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:27050767","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/27050767","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}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Reduced inequalities","score":0.6700000166893005,"id":"https://metadata.un.org/sdg/10"}],"awards":[{"id":"https://openalex.org/G174229432","display_name":null,"funder_award_id":"R01GM080742","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G2677052396","display_name":null,"funder_award_id":"ABI 1147145","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G7452204466","display_name":null,"funder_award_id":"R01AI102732","funder_id":"https://openalex.org/F4320337355","funder_display_name":"National Institute of Allergy and Infectious Diseases"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"},{"id":"https://openalex.org/F4320337355","display_name":"National Institute of Allergy and Infectious Diseases","ror":"https://ror.org/043z4tv69"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":36,"referenced_works":["https://openalex.org/W1935746267","https://openalex.org/W1975875968","https://openalex.org/W1985526958","https://openalex.org/W1985588649","https://openalex.org/W1990810992","https://openalex.org/W1993403967","https://openalex.org/W1995850373","https://openalex.org/W2005008560","https://openalex.org/W2008732224","https://openalex.org/W2009423060","https://openalex.org/W2013085020","https://openalex.org/W2025970767","https://openalex.org/W2028609644","https://openalex.org/W2031989833","https://openalex.org/W2032804939","https://openalex.org/W2036438585","https://openalex.org/W2057069496","https://openalex.org/W2058220696","https://openalex.org/W2071717945","https://openalex.org/W2086361102","https://openalex.org/W2087661061","https://openalex.org/W2093313511","https://openalex.org/W2096541451","https://openalex.org/W2102377211","https://openalex.org/W2108257090","https://openalex.org/W2121895929","https://openalex.org/W2127760066","https://openalex.org/W2128245586","https://openalex.org/W2130179054","https://openalex.org/W2130479394","https://openalex.org/W2160821308","https://openalex.org/W2294467502","https://openalex.org/W2410846838","https://openalex.org/W2417432242","https://openalex.org/W3081595573","https://openalex.org/W4231649355"],"related_works":["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","https://openalex.org/W4246352526","https://openalex.org/W2121910908"],"abstract_inverted_index":{"The":[0],"CSAR":[1,117,152,164,251],"2014":[2,118,153,252],"exercise":[3],"provided":[4],"an":[5],"important":[6],"benchmark":[7],"for":[8,12,135,150,177,183,249],"testing":[9],"current":[10],"approaches":[11,66],"pose":[13,56,235],"identification":[14,236],"and":[15,30,43,49,74,82,87,179,206,237],"ligand":[16],"ranking":[17,212],"using":[18,139,195],"three":[19,226],"X-ray":[20],"characterized":[21],"proteins:":[22],"Factor":[23],"Xa":[24],"(FXa),":[25],"Spleen":[26],"Tyrosine":[27],"Kinase":[28],"(SYK),":[29],"tRNA":[31],"Methyltransferase":[32],"(TRMD).":[33],"In":[34],"Phase":[35,106],"1":[36],"of":[37,72,99,103,108,155,191,210,214,224],"the":[38,53,69,91,100,109,116,136,151,156,192,196,215,225,250],"exercise,":[39,119],"we":[40,120],"employed":[41],"Glide":[42,80],"MedusaDock":[44],"docking":[45],"software,":[46],"both":[47],"individually":[48,86],"in":[50,68,88,105,115,201,208],"combination,":[51],"with":[52,90,163,230],"special":[54],"target-specific":[55],"classifier":[57],"trained":[58],"to":[59,94,112],"discriminate":[60],"native-like":[61,75,234],"from":[62,143],"decoy":[63],"poses.":[64,76],"All":[65],"succeeded":[67],"accurate":[70],"detection":[71],"native":[73],"We":[77],"then":[78],"used":[79],"SP":[81],"MedusaScore":[83],"scoring":[84,217],"functions":[85],"combination":[89],"pose-scoring":[92],"approach":[93],"predict":[95],"relative":[96],"binding":[97,242],"affinities":[98],"congeneric":[101],"series":[102],"ligands":[104,138,154],"2":[107],"exercise.":[110],"Similar":[111],"other":[113],"participants":[114],"found":[121],"that":[122,222],"our":[123],"models":[124,133,161],"showed":[125,145],"modest":[126],"prediction":[127,148],"accuracy.":[128],"Quantitative":[129],"structure-activity":[130],"relationship":[131],"(QSAR)":[132],"developed":[134],"FXa":[137,178,197],"available":[140],"bioactivity":[141],"data":[142,165,254],"ChEMBL":[144],"relatively":[146],"low":[147],"accuracy":[149,213],"same":[157],"target.":[158],"Interestingly,":[159],"QSAR":[160],"built":[162],"only":[166],"yielded":[167],"Spearman":[168],"correlation":[169],"coefficients":[170],"as":[171,173],"high":[172],"\u03c1":[174,180],"=":[175,181],"0.69":[176],"0.79":[182],"SYK":[184],"based":[185],"on":[186],"5-fold":[187],"cross-validation.":[188],"Virtual":[189],"screening":[190],"DUD":[193],"library":[194],"structure":[198],"was":[199],"successful":[200],"discriminating":[202],"between":[203],"active":[204],"compounds":[205],"decoys":[207],"spite":[209],"poor":[211],"underlying":[216],"functions.":[218],"Our":[219],"results":[220],"suggest":[221],"two":[223],"common":[227],"tasks":[228],"associated":[229],"molecular":[231],"docking,":[232],"i.e.,":[233],"virtual":[238],"screening,":[239],"but":[240],"not":[241],"affinity":[243],"prediction,":[244],"could":[245],"be":[246],"accomplished":[247],"successfully":[248],"challenge":[253],"set.":[255]},"counts_by_year":[{"year":2023,"cited_by_count":1},{"year":2021,"cited_by_count":5},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
