{"id":"https://openalex.org/W2340419465","doi":"https://doi.org/10.2174/1573409912666160414104902","title":"Discovery of Novel HIV-1 Integrase Inhibitors Using QSAR-Based Virtual Screening of the NCI Open Database","display_name":"Discovery of Novel HIV-1 Integrase Inhibitors Using QSAR-Based Virtual Screening of the NCI Open Database","publication_year":2016,"publication_date":"2016-04-19","ids":{"openalex":"https://openalex.org/W2340419465","doi":"https://doi.org/10.2174/1573409912666160414104902","mag":"2340419465","pmid":"https://pubmed.ncbi.nlm.nih.gov/27076270"},"language":"en","primary_location":{"id":"doi:10.2174/1573409912666160414104902","doi":"https://doi.org/10.2174/1573409912666160414104902","is_oa":false,"landing_page_url":"https://doi.org/10.2174/1573409912666160414104902","pdf_url":null,"source":{"id":"https://openalex.org/S130157898","display_name":"Current Computer - Aided Drug Design","issn_l":"1573-4099","issn":["1573-4099","1875-6697"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-1","medline","poland-40","russia-white-list-2"],"host_organization":"https://openalex.org/P4310320079","host_organization_name":"Bentham Science Publishers","host_organization_lineage":["https://openalex.org/P4310320079"],"host_organization_lineage_names":["Bentham Science Publishers"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Current Computer Aided-Drug Design","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"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/A5060263926","display_name":"Gene M. Ko","orcid":"https://orcid.org/0000-0003-1672-9202","observed_orcids":["https://orcid.org/0000-0003-1672-9202"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Gene Ko","raw_affiliation_strings":[",0"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":",0","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5022652844","display_name":"Rajni Garg","orcid":"https://orcid.org/0000-0002-9629-8141","observed_orcids":["https://orcid.org/0000-0002-9629-8141"]},"institutions":[{"id":"https://openalex.org/I26538001","display_name":"San Diego State University","ror":"https://ror.org/0264fdx42","country_code":"US","type":"education","lineage":["https://openalex.org/I26538001"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Rajni Garg","raw_affiliation_strings":["Computational Science Research Center, San Diego State University, San Diego, CA, Address: 5500 Campanile Drive, San Diego, CA 92182-1245, USA. rg004747@yahoo.com","Computational Science Research Center, San Diego State University, San Diego, CA, Address: 5500 Campanile Drive, San Diego, CA 92182-1245, USA.,United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational Science Research Center, San Diego State University, San Diego, CA, Address: 5500 Campanile Drive, San Diego, CA 92182-1245, USA. rg004747@yahoo.com","institution_ids":["https://openalex.org/I26538001"]},{"raw_affiliation_string":"Computational Science Research Center, San Diego State University, San Diego, CA, Address: 5500 Campanile Drive, San Diego, CA 92182-1245, USA.,United States","institution_ids":["https://openalex.org/I26538001"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112488675","display_name":"Barbara Bailey","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Barbara Bailey","raw_affiliation_strings":[",0"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":",0","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5014021452","display_name":"Sunil Kumar","orcid":"https://orcid.org/0009-0009-3354-0322","observed_orcids":["https://orcid.org/0009-0009-3354-0322"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Sunil Kumar","raw_affiliation_strings":[",0"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":",0","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.163,"has_fulltext":false,"cited_by_count":3,"citation_normalized_percentile":{"value":0.45182863,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":94},"biblio":{"volume":"12","issue":"2","first_page":"135","last_page":"153"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.0,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10526","display_name":"HIV/AIDS drug development and treatment","score":0.0,"subfield":{"id":"https://openalex.org/subfields/2725","display_name":"Infectious Diseases"},"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/hiv-1-integrase-inhibitors","display_name":"HIV-1 integrase inhibitors","score":1.0},{"id":"https://openalex.org/keywords/qsar","display_name":"QSAR","score":0.7200000286102295},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"virtual screening","score":0.9909999966621399},{"id":"https://openalex.org/keywords/descriptor-selection","display_name":"descriptor selection","score":0.968999981880188},{"id":"https://openalex.org/keywords/genetic-algorithm","display_name":"genetic algorithm","score":0.7089999914169312},{"id":"https://openalex.org/keywords/binary-particle-swarm-optimization","display_name":"binary particle swarm optimization","score":0.8610000014305115},{"id":"https://openalex.org/keywords/consensus-modeling","display_name":"consensus modeling","score":0.875},{"id":"https://openalex.org/keywords/drug-resistance","display_name":"drug resistance","score":0.503000020980835},{"id":"https://openalex.org/keywords/antiviral-drug-candidates","display_name":"antiviral drug candidates","score":0.6729999780654907}],"concepts":[{"id":"https://openalex.org/C14430832","wikidata":"https://www.wikidata.org/wiki/Q412550","display_name":"Integrase","level":3,"score":0.8395745754241943},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.806179404258728},{"id":"https://openalex.org/C3013748606","wikidata":"https://www.wikidata.org/wiki/Q15787","display_name":"Human immunodeficiency virus (HIV)","level":2,"score":0.6351121664047241},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.6122342944145203},{"id":"https://openalex.org/C2777302000","wikidata":"https://www.wikidata.org/wiki/Q412251","display_name":"Integrase inhibitor","level":5,"score":0.501854658126831},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4573362469673157},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.41189056634902954},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4038797616958618},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.38510024547576904},{"id":"https://openalex.org/C159047783","wikidata":"https://www.wikidata.org/wiki/Q7215","display_name":"Virology","level":1,"score":0.21965381503105164},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.21530193090438843},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.21052321791648865},{"id":"https://openalex.org/C2993143319","wikidata":"https://www.wikidata.org/wiki/Q583050","display_name":"Antiretroviral therapy","level":4,"score":0.18242639303207397},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.08410295844078064},{"id":"https://openalex.org/C142462285","wikidata":"https://www.wikidata.org/wiki/Q2528140","display_name":"Viral load","level":3,"score":0.05203664302825928}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014481","descriptor_name":"United States","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019428","descriptor_name":"HIV Integrase Inhibitors","qualifier_ui":"Q000032","qualifier_name":"analysis","is_major_topic":true},{"descriptor_ui":"D019428","descriptor_name":"HIV Integrase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D019428","descriptor_name":"HIV Integrase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D054547","descriptor_name":"National Cancer Institute (U.S.)","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.2174/1573409912666160414104902","doi":"https://doi.org/10.2174/1573409912666160414104902","is_oa":false,"landing_page_url":"https://doi.org/10.2174/1573409912666160414104902","pdf_url":null,"source":{"id":"https://openalex.org/S130157898","display_name":"Current Computer - Aided Drug Design","issn_l":"1573-4099","issn":["1573-4099","1875-6697"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-1","medline","poland-40","russia-white-list-2"],"host_organization":"https://openalex.org/P4310320079","host_organization_name":"Bentham Science Publishers","host_organization_lineage":["https://openalex.org/P4310320079"],"host_organization_lineage_names":["Bentham Science Publishers"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Current Computer Aided-Drug Design","raw_type":"journal-article"},{"id":"pmid:27076270","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/27076270","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Current computer-aided drug design","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.5683000087738037,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W2195031207","https://openalex.org/W2099846405","https://openalex.org/W4223466409","https://openalex.org/W2548614967","https://openalex.org/W7066547488","https://openalex.org/W2064956914","https://openalex.org/W2094168836","https://openalex.org/W2133875871","https://openalex.org/W1574657119","https://openalex.org/W2046349816"],"abstract_inverted_index":{"BACKGROUND:":[0],"Quantitative":[1],"structure-activity":[2],"relationship":[3],"(QSAR)":[4],"models":[5,81,122],"can":[6],"be":[7,158,218],"used":[8,128],"as":[9,131],"a":[10,35,113,132,174,190,203],"predictive":[11,133],"tool":[12,134],"for":[13,38,47,62,135,179,214],"virtual":[14,45,136],"screening":[15,46,137],"of":[16,26,34,87,102,105,138,166,173,206,236],"chemical":[17,207],"libraries":[18],"to":[19,30,146,157],"identify":[20,147],"novel":[21,49,149,191,229],"drug":[22,53,187,230,244],"candidates.":[23,54],"The":[24,171,224],"aims":[25],"this":[27,125],"paper":[28],"were":[29,60,82,127,155],"report":[31],"the":[32,103,117,139,167,210,234],"results":[33],"study":[36,126],"performed":[37],"descriptor":[39,63,180],"selection,":[40],"QSAR":[41,80,121,183],"model":[42,184],"development,":[43],"and":[44,75,94,182],"identifying":[48],"HIV-1":[50,150],"integrase":[51,151,241],"inhibitor":[52],"METHODS:":[55],"First,":[56],"three":[57,79,106,168],"evolutionary":[58,107,176],"algorithms":[59,108],"compared":[61],"selection:":[64],"differential":[65],"evolution-binary":[66],"particle":[67,72],"swarm":[68,73],"optimization":[69],"(DE-BPSO),":[70],"binary":[71],"optimization,":[74],"genetic":[76],"algorithms.":[77,120],"Next,":[78],"developed":[83,123],"from":[84],"an":[85,221],"ensemble":[86],"multiple":[88],"linear":[89],"regression,":[90],"partial":[91],"least":[92],"squares,":[93],"extremely":[95],"randomized":[96],"trees":[97],"models.":[98,169],"RESULTS:":[99],"A":[100],"comparison":[101],"performances":[104],"showed":[109],"that":[110,216],"DE-BPSO":[111],"has":[112],"significant":[114],"improvement":[115],"over":[116],"other":[118],"two":[119],"in":[124,129,186,233],"consensus":[130],"NCI":[140],"Open":[141],"Database":[142],"containing":[143],"265,242":[144],"compounds":[145,154,226],"potential":[148],"inhibitors.":[152],"Six":[153],"predicted":[156],"highly":[159],"active":[160],"(plC50":[161],">":[162],"6)":[163],"by":[164,199,220],"each":[165],"CONCLUSIONS:":[170],"use":[172],"hybrid":[175],"algorithm":[177],"(DE-BPSO)":[178],"selection":[181],"development":[185],"design":[188,235],"is":[189],"approach.":[192],"Consensus":[193],"modeling":[194],"may":[195,217],"provide":[196,228],"better":[197],"predictivity":[198],"taking":[200],"into":[201],"account":[202],"broader":[204],"range":[205],"properties":[208],"within":[209],"data":[211],"set":[212],"conducive":[213],"inhibition":[215],"missed":[219],"individual":[222],"model.":[223],"six":[225],"identified":[227],"candidate":[231],"leads":[232],"next":[237],"generation":[238],"HIV-":[239],"1":[240],"inhibitors":[242],"targeting":[243],"resistant":[245],"mutant":[246],"viruses.":[247]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2018,"cited_by_count":1}],"updated_date":"2026-10-31T12:09:11.096373","created_date":"2016-06-24T00:00:00"}
