{"id":"https://openalex.org/W2407564830","doi":"https://doi.org/10.1021/acs.jcim.5b00690","title":"Enhancing the Enrichment of Pharmacophore-Based Target Prediction for the Polypharmacological Profiles of Drugs","display_name":"Enhancing the Enrichment of Pharmacophore-Based Target Prediction for the Polypharmacological Profiles of Drugs","publication_year":2016,"publication_date":"2016-05-17","ids":{"openalex":"https://openalex.org/W2407564830","doi":"https://doi.org/10.1021/acs.jcim.5b00690","mag":"2407564830","pmid":"https://pubmed.ncbi.nlm.nih.gov/27187084"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5b00690","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5b00690","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/A5100397888","display_name":"Xia Wang","orcid":"https://orcid.org/0000-0001-5655-2291"},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xia Wang","raw_affiliation_strings":["Shanghai Key Laboratory of New Drug Design,\rSchool of Pharmacy, and \u2021School of Information Science and Engineering, East China University of Science and Technology, Shanghai 200237, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Shanghai Key Laboratory of New Drug Design,\rSchool of Pharmacy, and \u2021School of Information Science and Engineering, East China University of Science and Technology, Shanghai 200237, China","institution_ids":["https://openalex.org/I143593769"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5022536931","display_name":"Chenxu Pan","orcid":null},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Chenxu Pan","raw_affiliation_strings":["Shanghai Key Laboratory of New Drug Design,\rSchool of Pharmacy, and \u2021School of Information Science and Engineering, East China University of Science and Technology, Shanghai 200237, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Shanghai Key Laboratory of New Drug Design,\rSchool of Pharmacy, and \u2021School of Information Science and Engineering, East China University of Science and Technology, Shanghai 200237, China","institution_ids":["https://openalex.org/I143593769"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088265807","display_name":"Jiayu Gong","orcid":"https://orcid.org/0009-0002-0837-2725"},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jiayu Gong","raw_affiliation_strings":["Shanghai Key Laboratory of New Drug Design,\rSchool of Pharmacy, and \u2021School of Information Science and Engineering, East China University of Science and Technology, Shanghai 200237, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Shanghai Key Laboratory of New Drug Design,\rSchool of Pharmacy, and \u2021School of Information Science and Engineering, East China University of Science and Technology, Shanghai 200237, China","institution_ids":["https://openalex.org/I143593769"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100359299","display_name":"Xiaofeng Liu","orcid":"https://orcid.org/0000-0003-0648-4897"},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Xiaofeng Liu","raw_affiliation_strings":["Shanghai Key Laboratory of New Drug Design,\rSchool of Pharmacy, and \u2021School of Information Science and Engineering, East China University of Science and Technology, Shanghai 200237, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Shanghai Key Laboratory of New Drug Design,\rSchool of Pharmacy, and \u2021School of Information Science and Engineering, East China University of Science and Technology, Shanghai 200237, China","institution_ids":["https://openalex.org/I143593769"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5100688144","display_name":"Honglin Li","orcid":"https://orcid.org/0000-0003-2270-1900"},"institutions":[{"id":"https://openalex.org/I143593769","display_name":"East China University of Science and Technology","ror":"https://ror.org/01vyrm377","country_code":"CN","type":"education","lineage":["https://openalex.org/I143593769"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Honglin Li","raw_affiliation_strings":["Shanghai Key Laboratory of New Drug Design,\rSchool of Pharmacy, and \u2021School of Information Science and Engineering, East China University of Science and Technology, Shanghai 200237, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Shanghai Key Laboratory of New Drug Design,\rSchool of Pharmacy, and \u2021School of Information Science and Engineering, East China University of Science and Technology, Shanghai 200237, China","institution_ids":["https://openalex.org/I143593769"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5100359299","https://openalex.org/A5100688144"],"corresponding_institution_ids":["https://openalex.org/I143593769"],"apc_list":null,"apc_paid":null,"fwci":11.1708,"has_fulltext":false,"cited_by_count":285,"citation_normalized_percentile":{"value":0.98507857,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":100},"biblio":{"volume":"56","issue":"6","first_page":"1175","last_page":"1183"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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":0.9998999834060669,"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/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.9790999889373779,"subfield":{"id":"https://openalex.org/subfields/3004","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10755","display_name":"HER2/EGFR in Cancer Research","score":0.9592999815940857,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/pharmacophore","display_name":"Pharmacophore","score":0.7570328712463379},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.38477444648742676},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.27307888865470886},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.05451720952987671}],"concepts":[{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.7570328712463379},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.38477444648742676},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.27307888865470886},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.05451720952987671}],"mesh":[{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","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":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D020407","descriptor_name":"Internet","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020407","descriptor_name":"Internet","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020407","descriptor_name":"Internet","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057225","descriptor_name":"Data Mining","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057225","descriptor_name":"Data Mining","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057225","descriptor_name":"Data Mining","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058990","descriptor_name":"Molecular Targeted Therapy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058990","descriptor_name":"Molecular Targeted Therapy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058990","descriptor_name":"Molecular Targeted Therapy","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},{"descriptor_ui":"D064798","descriptor_name":"Polypharmacology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D064798","descriptor_name":"Polypharmacology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D064798","descriptor_name":"Polypharmacology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5b00690","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5b00690","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:27187084","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/27187084","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":[{"score":0.6100000143051147,"display_name":"Reduced inequalities","id":"https://metadata.un.org/sdg/10"}],"awards":[{"id":"https://openalex.org/G4625691051","display_name":null,"funder_award_id":"141035","funder_id":"https://openalex.org/F4320334945","funder_display_name":"Fok Ying Tong Education Foundation"},{"id":"https://openalex.org/G5255724579","display_name":null,"funder_award_id":"2013ZX09507004","funder_id":"https://openalex.org/F4320321540","funder_display_name":"Ministry of Science and Technology of the People's Republic of China"},{"id":"https://openalex.org/G5761154194","display_name":null,"funder_award_id":"81230090","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G6257480701","display_name":null,"funder_award_id":"2012BAI29B06","funder_id":"https://openalex.org/F4320321540","funder_display_name":"Ministry of Science and Technology of the People's Republic of China"},{"id":"https://openalex.org/G6313732794","display_name":null,"funder_award_id":"13SG32","funder_id":"https://openalex.org/F4320321881","funder_display_name":"Shanghai Municipal Education Commission"},{"id":"https://openalex.org/G7887992485","display_name":null,"funder_award_id":"81222046","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320321540","display_name":"Ministry of Science and Technology of the People's Republic of China","ror":"https://ror.org/027s68j25"},{"id":"https://openalex.org/F4320321881","display_name":"Shanghai Municipal Education Commission","ror":"https://ror.org/05tewj457"},{"id":"https://openalex.org/F4320334945","display_name":"Fok Ying Tong Education Foundation","ror":"https://ror.org/01mv9t934"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":64,"referenced_works":["https://openalex.org/W84723587","https://openalex.org/W1504533062","https://openalex.org/W1585718361","https://openalex.org/W1973174482","https://openalex.org/W1974942240","https://openalex.org/W1979845492","https://openalex.org/W1980177098","https://openalex.org/W1984733681","https://openalex.org/W1986026265","https://openalex.org/W1988037271","https://openalex.org/W1988184140","https://openalex.org/W1990553925","https://openalex.org/W1999318478","https://openalex.org/W2001378700","https://openalex.org/W2002915579","https://openalex.org/W2006630082","https://openalex.org/W2009313526","https://openalex.org/W2013126815","https://openalex.org/W2015189115","https://openalex.org/W2025920772","https://openalex.org/W2026340793","https://openalex.org/W2031290814","https://openalex.org/W2033591223","https://openalex.org/W2034042429","https://openalex.org/W2035494685","https://openalex.org/W2038849627","https://openalex.org/W2046581055","https://openalex.org/W2055147198","https://openalex.org/W2059074749","https://openalex.org/W2064872214","https://openalex.org/W2065540447","https://openalex.org/W2071248867","https://openalex.org/W2071307134","https://openalex.org/W2095482125","https://openalex.org/W2096541451","https://openalex.org/W2102906934","https://openalex.org/W2103729667","https://openalex.org/W2104134947","https://openalex.org/W2104916446","https://openalex.org/W2107841008","https://openalex.org/W2111158634","https://openalex.org/W2116594366","https://openalex.org/W2118671343","https://openalex.org/W2122995608","https://openalex.org/W2123792326","https://openalex.org/W2131137214","https://openalex.org/W2134138119","https://openalex.org/W2136347157","https://openalex.org/W2138180968","https://openalex.org/W2139167416","https://openalex.org/W2141455139","https://openalex.org/W2141807666","https://openalex.org/W2146391955","https://openalex.org/W2147927464","https://openalex.org/W2160488691","https://openalex.org/W2162011385","https://openalex.org/W2162231409","https://openalex.org/W2167842488","https://openalex.org/W2168882095","https://openalex.org/W2169815691","https://openalex.org/W2402506318","https://openalex.org/W2764507256","https://openalex.org/W4237095724","https://openalex.org/W4250916650"],"related_works":["https://openalex.org/W4391375266","https://openalex.org/W2899084033","https://openalex.org/W2748952813","https://openalex.org/W42225299","https://openalex.org/W2943414817","https://openalex.org/W2197392606","https://openalex.org/W1605005150","https://openalex.org/W3184587995","https://openalex.org/W3092402433","https://openalex.org/W2902128418"],"abstract_inverted_index":{"PharmMapper":[0,78],"is":[1,61],"a":[2,24,64,81,132],"web":[3],"server":[4],"for":[5,29,50,66],"drug":[6,30,166,170],"target":[7,134],"identification":[8,162],"by":[9,79],"reversed":[10],"pharmacophore":[11,19,92,108],"matching":[12],"the":[13,40,45,54,58,74,90,98,113,121,128,137,150,155],"query":[14],"compound":[15],"against":[16,94],"an":[17],"annotated":[18,91],"model":[20],"database,":[21,123],"which":[22,147],"provides":[23],"computational":[25],"polypharmacology":[26],"prediction":[27,51,59],"approach":[28],"repurposing":[31],"and":[32,168],"side":[33],"effect":[34],"risk":[35],"evaluation.":[36],"But":[37],"due":[38],"to":[39,105],"inherent":[41],"nondiscriminative":[42],"feature":[43],"of":[44,57,77,116,120,127,130,161,163],"simple":[46,156],"fit":[47,84,117,140,157],"scores":[48],"used":[49,104],"results":[52,60],"ranking,":[53],"signal/noise":[55],"ratio":[56],"high,":[62],"posing":[63],"challenge":[65],"predictive":[67,75],"reliability.":[68],"In":[69],"this":[70],"paper,":[71],"we":[72],"improved":[73],"accuracy":[76],"generating":[80],"ligand-target":[82],"pairwise":[83],"score":[85,118,153,158],"matrix":[86,111],"from":[87],"profiling":[88],"all":[89],"models":[93],"corresponding":[95],"ligands":[96],"in":[97,159],"original":[99],"complex":[100],"structures":[101],"that":[102,149],"were":[103,145],"extract":[106],"these":[107],"models.":[109],"The":[110],"reflects":[112],"noise":[114],"baseline":[115],"distribution":[119],"background":[122],"thus":[124],"enabling":[125],"estimation":[126],"probability":[129],"finding":[131],"given":[133],"randomly":[135],"with":[136],"calculated":[138],"ligand-pharmacophore":[139],"score.":[141],"Two":[142],"retrospective":[143],"tests":[144],"performed":[146],"confirmed":[148],"probability-based":[151],"ranking":[152],"outperformed":[154],"terms":[160],"both":[164],"known":[165],"targets":[167],"adverse":[169],"reaction":[171],"related":[172],"off-targets.":[173]},"counts_by_year":[{"year":2026,"cited_by_count":23},{"year":2025,"cited_by_count":47},{"year":2024,"cited_by_count":49},{"year":2023,"cited_by_count":41},{"year":2022,"cited_by_count":36},{"year":2021,"cited_by_count":36},{"year":2020,"cited_by_count":22},{"year":2019,"cited_by_count":7},{"year":2018,"cited_by_count":13},{"year":2017,"cited_by_count":8},{"year":2016,"cited_by_count":3}],"updated_date":"2026-06-23T06:36:01.041984","created_date":"2025-10-10T00:00:00"}
