{"id":"https://openalex.org/W1488838306","doi":"https://doi.org/10.1186/s13321-015-0071-9","title":"A multi-label approach to target prediction taking ligand promiscuity into account","display_name":"A multi-label approach to target prediction taking ligand promiscuity into account","publication_year":2015,"publication_date":"2015-05-29","ids":{"openalex":"https://openalex.org/W1488838306","doi":"https://doi.org/10.1186/s13321-015-0071-9","mag":"1488838306","pmid":"https://pubmed.ncbi.nlm.nih.gov/26064191"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-015-0071-9","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-015-0071-9","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-015-0071-9","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-015-0071-9","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5065422795","display_name":"Avid M. Afzal","orcid":"https://orcid.org/0000-0002-6186-6954"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Avid M Afzal","raw_affiliation_strings":["Department of Chemistry, Centre for Molecular Informatics, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW UK","Department of Chemistry, Centre for Molecular Informatics, University of Cambridge, Cambridge, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Centre for Molecular Informatics, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW UK","institution_ids":["https://openalex.org/I241749"]},{"raw_affiliation_string":"Department of Chemistry, Centre for Molecular Informatics, University of Cambridge, Cambridge, UK","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001996295","display_name":"Hamse Y. Mussa","orcid":null},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Hamse Y Mussa","raw_affiliation_strings":["Department of Chemistry, Centre for Molecular Informatics, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW UK","Department of Chemistry, Centre for Molecular Informatics, University of Cambridge, Cambridge, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Centre for Molecular Informatics, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW UK","institution_ids":["https://openalex.org/I241749"]},{"raw_affiliation_string":"Department of Chemistry, Centre for Molecular Informatics, University of Cambridge, Cambridge, UK","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108284020","display_name":"Richard E. Turner","orcid":"https://orcid.org/0000-0003-0066-0984"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Richard E Turner","raw_affiliation_strings":["Department of Engineering, Computational and Biological Learning Lab, University of Cambridge, Trumpington Street, Cambridge, CB2 1PZ UK","Department of Engineering, Computational and Biological Learning Lab, University of Cambridge, Cambridge, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Engineering, Computational and Biological Learning Lab, University of Cambridge, Trumpington Street, Cambridge, CB2 1PZ UK","institution_ids":["https://openalex.org/I241749"]},{"raw_affiliation_string":"Department of Engineering, Computational and Biological Learning Lab, University of Cambridge, Cambridge, UK","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026643759","display_name":"Andreas Bender","orcid":"https://orcid.org/0000-0002-6683-7546"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Andreas Bender","raw_affiliation_strings":["Department of Chemistry, Centre for Molecular Informatics, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW UK","Department of Chemistry, Centre for Molecular Informatics, University of Cambridge, Cambridge, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Centre for Molecular Informatics, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW UK","institution_ids":["https://openalex.org/I241749"]},{"raw_affiliation_string":"Department of Chemistry, Centre for Molecular Informatics, University of Cambridge, Cambridge, UK","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5014283781","display_name":"Robert C. Glen","orcid":"https://orcid.org/0000-0003-1759-2914"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Robert C Glen","raw_affiliation_strings":["Department of Chemistry, Centre for Molecular Informatics, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW UK","Department of Chemistry, Centre for Molecular Informatics, University of Cambridge, Cambridge, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Centre for Molecular Informatics, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW UK","institution_ids":["https://openalex.org/I241749"]},{"raw_affiliation_string":"Department of Chemistry, Centre for Molecular Informatics, University of Cambridge, Cambridge, UK","institution_ids":["https://openalex.org/I241749"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5001996295","https://openalex.org/A5026643759"],"corresponding_institution_ids":["https://openalex.org/I241749"],"apc_list":{"value":2390,"currency":"USD","value_usd":2390},"apc_paid":{"value":2390,"currency":"USD","value_usd":2390},"fwci":6.3615,"has_fulltext":true,"cited_by_count":35,"citation_normalized_percentile":{"value":0.96915491,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"7","issue":"1","first_page":"24","last_page":"24"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.847100019454956,"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":0.847100019454956,"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/T12254","display_name":"Machine Learning in Bioinformatics","score":0.08259999752044678,"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/T12576","display_name":"vaccines and immunoinformatics approaches","score":0.00989999994635582,"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/computer-science","display_name":"Computer science","score":0.6620133519172668},{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.6601012945175171},{"id":"https://openalex.org/keywords/drug-target","display_name":"Drug target","score":0.6096363067626953},{"id":"https://openalex.org/keywords/multi-label-classification","display_name":"Multi-label classification","score":0.5439926385879517},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.5131478905677795},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.4790981113910675},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4698319137096405},{"id":"https://openalex.org/keywords/target-protein","display_name":"Target protein","score":0.4325186014175415},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.41659867763519287},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.35402339696884155},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.22243201732635498},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.14900550246238708},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.14593419432640076}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6620133519172668},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.6601012945175171},{"id":"https://openalex.org/C2989108626","wikidata":"https://www.wikidata.org/wiki/Q904407","display_name":"Drug target","level":2,"score":0.6096363067626953},{"id":"https://openalex.org/C2776482837","wikidata":"https://www.wikidata.org/wiki/Q3553958","display_name":"Multi-label classification","level":2,"score":0.5439926385879517},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.5131478905677795},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.4790981113910675},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4698319137096405},{"id":"https://openalex.org/C2780430158","wikidata":"https://www.wikidata.org/wiki/Q7685902","display_name":"Target protein","level":3,"score":0.4325186014175415},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.41659867763519287},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.35402339696884155},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.22243201732635498},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.14900550246238708},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.14593419432640076},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0}],"mesh":[],"locations_count":5,"locations":[{"id":"doi:10.1186/s13321-015-0071-9","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-015-0071-9","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-015-0071-9","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:26064191","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/26064191","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 cheminformatics","raw_type":"Journal Article"},{"id":"pmh:oai:pubmedcentral.nih.gov:4461803","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4461803","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Cheminform","raw_type":"Text"},{"id":"pmh:oai:generic.eprints.org:681932","is_oa":false,"landing_page_url":"http://publications.eng.cam.ac.uk/681932/","pdf_url":null,"source":{"id":"https://openalex.org/S4406922847","display_name":"Cambridge University Engineering Department Publications Database","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Article"},{"id":"pmh:oai:spiral.imperial.ac.uk:10044/1/37584","is_oa":true,"landing_page_url":"http://hdl.handle.net/10044/1/37584","pdf_url":null,"source":{"id":"https://openalex.org/S4306401396","display_name":"Spiral (Imperial College London)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I47508984","host_organization_name":"Imperial College London","host_organization_lineage":["https://openalex.org/I47508984"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Journal Article"}],"best_oa_location":{"id":"doi:10.1186/s13321-015-0071-9","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-015-0071-9","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-015-0071-9","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.7799999713897705,"id":"https://metadata.un.org/sdg/14","display_name":"Life below water"}],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W1488838306.pdf","grobid_xml":"https://content.openalex.org/works/W1488838306.grobid-xml"},"referenced_works_count":61,"referenced_works":["https://openalex.org/W66588809","https://openalex.org/W143962061","https://openalex.org/W179219195","https://openalex.org/W1466286227","https://openalex.org/W1503398984","https://openalex.org/W1531524766","https://openalex.org/W1549656520","https://openalex.org/W1605923270","https://openalex.org/W1967542092","https://openalex.org/W1972821149","https://openalex.org/W1973333099","https://openalex.org/W1974880836","https://openalex.org/W1975551833","https://openalex.org/W1984014392","https://openalex.org/W1984392972","https://openalex.org/W1988037271","https://openalex.org/W1988909822","https://openalex.org/W1999954155","https://openalex.org/W2024908724","https://openalex.org/W2033591223","https://openalex.org/W2040369353","https://openalex.org/W2053463056","https://openalex.org/W2057692938","https://openalex.org/W2058965678","https://openalex.org/W2060862064","https://openalex.org/W2061351061","https://openalex.org/W2065099529","https://openalex.org/W2065160746","https://openalex.org/W2067866176","https://openalex.org/W2081123119","https://openalex.org/W2082252201","https://openalex.org/W2084306359","https://openalex.org/W2085553315","https://openalex.org/W2092053124","https://openalex.org/W2093117046","https://openalex.org/W2096541451","https://openalex.org/W2096729078","https://openalex.org/W2098009642","https://openalex.org/W2099536767","https://openalex.org/W2103445331","https://openalex.org/W2115207619","https://openalex.org/W2119821739","https://openalex.org/W2134231719","https://openalex.org/W2137507165","https://openalex.org/W2138512826","https://openalex.org/W2145784250","https://openalex.org/W2146241755","https://openalex.org/W2146666958","https://openalex.org/W2149175418","https://openalex.org/W2153838454","https://openalex.org/W2156935079","https://openalex.org/W2162011385","https://openalex.org/W2162194965","https://openalex.org/W2167212630","https://openalex.org/W2170146596","https://openalex.org/W2317066137","https://openalex.org/W2320034101","https://openalex.org/W2492427238","https://openalex.org/W2548695521","https://openalex.org/W4213151958","https://openalex.org/W4285719527"],"related_works":["https://openalex.org/W2363355859","https://openalex.org/W2444288055","https://openalex.org/W2216009228","https://openalex.org/W2264671791","https://openalex.org/W50463116","https://openalex.org/W2988260770","https://openalex.org/W2126012800","https://openalex.org/W2789648762","https://openalex.org/W4246882081","https://openalex.org/W1963920545"],"abstract_inverted_index":{"BACKGROUND:":[0],"According":[1],"to":[2,92,101,144,154,342,348],"Cobanoglu":[3],"et":[4],"al.,":[5],"it":[6,49,340],"is":[7,35],"now":[8],"widely":[9],"acknowledged":[10],"that":[11,22,107,132,326],"the":[12,25,32,67,127,146,200,217,228,238,313,334,343],"single":[13,128,140],"target":[14,56,64,94,129,230,318],"paradigm":[15,130],"(one":[16],"protein/target,":[17],"one":[18,20,55,139,150],"disease,":[19],"drug)":[21],"has":[23,70],"been":[24,72],"dominant":[26],"premise":[27],"in":[28,31,61,62,75,111,137,256,304,322],"drug":[29],"development":[30],"recent":[33,59],"past":[34],"untenable.":[36],"More":[37],"often":[38],"than":[39,54,333],"not,":[40],"a":[41,133,158,221,242],"drug-like":[42],"compound":[43],"(ligand)":[44],"can":[45,50,114,135],"be":[46,115,152],"promiscuous":[47],"-":[48],"interact":[51],"with":[52],"more":[53,331],"protein.":[57],"In":[58,86,142],"years,":[60],"silico":[63],"prediction":[65,95,319],"methods":[66],"promiscuity":[68,148],"issue":[69],"generally":[71],"approached":[73],"computationally":[74],"three":[76,301],"main":[77],"ways:":[78],"ligand-based":[79,93,346],"methods;":[80,82],"target-protein-based":[81],"and":[83,165,169,179,190,195,212,235,248,283,295],"integrative":[84],"schemes.":[85],"this":[87,323],"study":[88,324],"we":[89],"confine":[90],"attention":[91],"machine":[96],"learning":[97],"approaches,":[98],"commonly":[99],"referred":[100],"as":[102,118,157],"target-fishing.":[103,349],"The":[104,186,260,308,317],"target-fishing":[105,156,183],"approaches":[106,123,329],"are":[108,330],"currently":[109],"ubiquitous":[110,335],"cheminformatics":[112],"literature":[113],"essentially":[116],"viewed":[117],"single-label":[119,168,271,336],"multi-classification":[120],"schemes;":[121],"these":[122],"inherently":[124],"bank":[125],"on":[126,138,192,227,267,312],"assumption":[131],"ligand":[134,147],"zero":[136],"target.":[141],"order":[143],"address":[145],"issue,":[149],"might":[151],"able":[153],"cast":[155],"multi-label":[159,170,208,327],"multi-class":[160,328,337],"classification":[161,173],"problem.":[162],"For":[163],"illustrative":[164],"comparison":[166],"purposes,":[167],"Na\u00efve":[171],"Bayes":[172],"models":[174,187,262,309],"(denoted":[175],"here":[176],"by":[177,233],"SMM":[178,211,234],"MMM,":[180],"respectively)":[181],"for":[182,237,300],"were":[184,188],"implemented.":[185],"constructed":[189],"tested":[191,266],"65,587":[193],"compounds/ligands":[194],"308":[196],"targets":[197],"retrieved":[198],"from":[199],"ChEMBL17":[201],"database.":[202],"RESULTS:":[203],"On":[204],"classifying":[205],"3,332":[206],"test":[207,225,239,249,275,302],"(promiscuous)":[209],"compounds,":[210],"MMM":[213,236],"performed":[214,226,263,310],"differently.":[215],"At":[216],"0.05":[218],"significance":[219],"level,":[220],"Wilcoxon":[222],"signed":[223],"rank":[224],"paired":[229],"predictions":[231],"yielded":[232,276],"ligands":[240],"gave":[241],"p-value":[243],"<":[244],"5.1":[245],"\u00d7":[246,254,290,293,297],"10(-94)":[247],"statistics":[250],"value":[251],"of":[252,258,280,288,306,345],"6.8":[253],"10(5),":[255],"favour":[257,305],"MMM.":[259,307],"two":[261],"differently":[264],"when":[265,339],"four":[268],"datasets":[269],"comprising":[270],"(non-promiscuous)":[272],"compounds;":[273],"McNemar's":[274],"\u03c7":[277],"(2)":[278],"values":[279],"15.657,":[281],"16.500":[282],"16.405":[284],"(with":[285],"corresponding":[286],"p-values":[287],"7.594":[289],"10(-05),":[291],"4.865":[292],"10(-05)":[294],"5.115":[296],"10(-05)),":[298],"respectively,":[299],"sets,":[303],"similarly":[311],"fourth":[314],"set.":[315],"CONCLUSIONS:":[316],"results":[320],"obtained":[321],"indicate":[325],"apt":[332],"schemes":[338],"comes":[341],"application":[344],"classifiers":[347]},"counts_by_year":[{"year":2025,"cited_by_count":4},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":6},{"year":2018,"cited_by_count":7},{"year":2017,"cited_by_count":5},{"year":2016,"cited_by_count":6},{"year":2015,"cited_by_count":1}],"updated_date":"2026-08-23T07:36:19.812096","created_date":"2025-10-10T00:00:00"}