{"id":"https://openalex.org/W2155762020","doi":"https://doi.org/10.2174/1573406053765440","title":"Discovery of HIV-1 Integrase Inhibitors through a Novel Combination of Ligand and Structure-based Drug Design","display_name":"Discovery of HIV-1 Integrase Inhibitors through a Novel Combination of Ligand and Structure-based Drug Design","publication_year":2005,"publication_date":"2005-04-29","ids":{"openalex":"https://openalex.org/W2155762020","doi":"https://doi.org/10.2174/1573406053765440","mag":"2155762020","pmid":"https://pubmed.ncbi.nlm.nih.gov/16787322"},"language":"en","primary_location":{"id":"doi:10.2174/1573406053765440","doi":"https://doi.org/10.2174/1573406053765440","is_oa":false,"landing_page_url":"https://doi.org/10.2174/1573406053765440","pdf_url":null,"source":{"id":"https://openalex.org/S155723790","display_name":"Medicinal Chemistry","issn_l":"1573-4064","issn":["1573-4064","1875-6638"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-70","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":"Medicinal Chemistry","raw_type":"journal-article"},"volume":null,"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/A5065033868","display_name":"Alessandro Brigo","orcid":"https://orcid.org/0000-0001-6860-9515","observed_orcids":["https://orcid.org/0000-0001-6860-9515"]},"institutions":[{"id":"https://openalex.org/I138689650","display_name":"University of Padua","ror":"https://ror.org/00240q980","country_code":"IT","type":"education","lineage":["https://openalex.org/I138689650"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"A. Brigo","raw_affiliation_strings":["Dipartimento di Scienze Farmaceutiche, Universit\u00e0 degli Studi di Padova, 35131 Padova, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dipartimento di Scienze Farmaceutiche, Universit\u00e0 degli Studi di Padova, 35131 Padova, Italy","institution_ids":["https://openalex.org/I138689650"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079027998","display_name":"Gabriela Iurcu Mustata","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"G. Mustata","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062602935","display_name":"James M. Briggs","orcid":"https://orcid.org/0000-0001-5863-8945","observed_orcids":["https://orcid.org/0000-0001-5863-8945"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"J. Briggs","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5008583952","display_name":"Stefano Moro","orcid":"https://orcid.org/0000-0002-7514-3802","observed_orcids":["https://orcid.org/0000-0002-7514-3802"]},"institutions":[{"id":"https://openalex.org/I138689650","display_name":"University of Padua","ror":"https://ror.org/00240q980","country_code":"IT","type":"education","lineage":["https://openalex.org/I138689650"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"S. Moro","raw_affiliation_strings":["Dipartimento di Scienze Farmaceutiche, Universita degli Studi di Padova, 35131 Padova, Italy.,Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dipartimento di Scienze Farmaceutiche, Universita degli Studi di Padova, 35131 Padova, Italy.,Italy","institution_ids":["https://openalex.org/I138689650"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5008583952"],"corresponding_institution_ids":["https://openalex.org/I138689650"],"apc_list":null,"apc_paid":null,"fwci":1.4752,"has_fulltext":false,"cited_by_count":11,"citation_normalized_percentile":{"value":0.83324759,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":97},"biblio":{"volume":"1","issue":"3","first_page":"263","last_page":"275"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9980000257492065,"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":0.9980000257492065,"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/T10526","display_name":"HIV/AIDS drug development and treatment","score":0.0008999999845400453,"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"}},{"id":"https://openalex.org/T12023","display_name":"Cholinesterase and Neurodegenerative Diseases","score":9.999999747378752e-05,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology (medical)"},"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":0.9980000257492065},{"id":"https://openalex.org/keywords/integrase-inhibitors","display_name":"integrase inhibitors","score":0.6899999976158142},{"id":"https://openalex.org/keywords/pharmacophore-model","display_name":"pharmacophore model","score":0.7559999823570251},{"id":"https://openalex.org/keywords/structure-based-drug-design","display_name":"structure-based drug design","score":0.8569999933242798},{"id":"https://openalex.org/keywords/ligand-based-drug-design","display_name":"ligand-based drug design","score":0.9449999928474426},{"id":"https://openalex.org/keywords/high-throughput-virtual-screening","display_name":"high-throughput virtual screening","score":0.8389999866485596},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.7020000219345093},{"id":"https://openalex.org/keywords/binding-free-energy","display_name":"binding free energy","score":0.7639999985694885},{"id":"https://openalex.org/keywords/antiretroviral-drug-discovery","display_name":"antiretroviral drug discovery","score":0.8180000185966492}],"concepts":[{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.9293057918548584},{"id":"https://openalex.org/C14430832","wikidata":"https://www.wikidata.org/wiki/Q412550","display_name":"Integrase","level":3,"score":0.9232019186019897},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.7961010336875916},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.674516499042511},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.666204571723938},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5891968607902527},{"id":"https://openalex.org/C2777302000","wikidata":"https://www.wikidata.org/wiki/Q412251","display_name":"Integrase inhibitor","level":5,"score":0.578429102897644},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.38956719636917114},{"id":"https://openalex.org/C3013748606","wikidata":"https://www.wikidata.org/wiki/Q15787","display_name":"Human immunodeficiency virus (HIV)","level":2,"score":0.384549617767334},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.35637274384498596},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.310356080532074},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.2907277047634125},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2729606032371521},{"id":"https://openalex.org/C2993143319","wikidata":"https://www.wikidata.org/wiki/Q583050","display_name":"Antiretroviral therapy","level":4,"score":0.1434328854084015},{"id":"https://openalex.org/C159047783","wikidata":"https://www.wikidata.org/wiki/Q7215","display_name":"Virology","level":1,"score":0.12100589275360107},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.08600831031799316},{"id":"https://openalex.org/C142462285","wikidata":"https://www.wikidata.org/wiki/Q2528140","display_name":"Viral load","level":3,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","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":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019427","descriptor_name":"HIV Integrase","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D019427","descriptor_name":"HIV Integrase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D019428","descriptor_name":"HIV Integrase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.2174/1573406053765440","doi":"https://doi.org/10.2174/1573406053765440","is_oa":false,"landing_page_url":"https://doi.org/10.2174/1573406053765440","pdf_url":null,"source":{"id":"https://openalex.org/S155723790","display_name":"Medicinal Chemistry","issn_l":"1573-4064","issn":["1573-4064","1875-6638"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-c","jufo-1","ki-jl-1","medline","norway-1","poland-70","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":"Medicinal Chemistry","raw_type":"journal-article"},{"id":"pmid:16787322","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/16787322","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":"Medicinal chemistry (Shariqah (United Arab Emirates))","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.46810001134872437,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"study_designs":[],"awards":[{"id":"https://openalex.org/G1281601578","display_name":null,"funder_award_id":"GM 56553","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G7974961345","display_name":"HIV INTEGRASE INHIBITORS","funder_award_id":"P01GM056553","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"}],"funders":[{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W2392278554","https://openalex.org/W2040882764","https://openalex.org/W2018705455","https://openalex.org/W2108931144","https://openalex.org/W2128672137","https://openalex.org/W7217866591","https://openalex.org/W2094168836","https://openalex.org/W2304532887","https://openalex.org/W3140247196","https://openalex.org/W3037734021"],"abstract_inverted_index":{"Over":[0],"the":[1,16,26,39,47,73,83,86,89,101,104,122,134,139,150],"past":[2],"10":[3],"years,":[4],"classical":[5],"computer-aided":[6],"molecular":[7],"design":[8],"methods":[9],"have":[10],"not":[11],"been":[12],"frequently":[13],"applied":[14],"for":[15],"discovery":[17],"of":[18,42,60,76,100,121,160],"novel":[19,35],"HIV-1":[20,163],"integrase":[21,44,164],"(IN)":[22],"inhibitors,":[23],"due":[24],"to":[25,82,84],"intrinsic":[27],"challenges":[28],"that":[29,37],"this":[30],"enzyme":[31],"presents.":[32],"Therefore,":[33],"a":[34,53,61,70,157],"approach":[36,154],"combines":[38],"chemical":[40,74],"information":[41],"known":[43,77],"inhibitors":[45],"with":[46],"enzyme's":[48],"detailed":[49],"3D":[50,91],"structure":[51,111],"in":[52,69,79,124,143],"stepwise":[54],"fashion":[55,72],"is":[56],"proposed:":[57],"(I)":[58],"use":[59],"pharmacophore":[62],"model":[63],"(PM),":[64],"which":[65],"takes":[66],"into":[67],"account":[68],"weighted":[71],"features":[75],"ligands,":[78],"analogous":[80],"manner":[81],"search":[85],"Maybridge":[87],"and":[88,119],"NCI":[90],"databases;":[92],"(II)":[93],"drug-likeness":[94],"optimization;":[95],"(III)":[96],"virtual":[97],"high-throughput":[98],"screening":[99],"hits":[102,123,142],"matching":[103],"PM":[105],"query":[106],"against":[107],"1QS4":[108],"wild-type":[109],"IN":[110],"using":[112],"different":[113],"Docking/Scoring":[114,147],"combinations;":[115],"(IV)":[116],"visual":[117],"inspection":[118],"selection":[120,159],"function":[125],"of:":[126],"binding":[127,130],"free":[128],"energies;":[129],"mode":[131],"type":[132],"within":[133],"active":[135],"site;":[136],"retrieval":[137],"among":[138],"best":[140],"20%":[141],"more":[144],"than":[145],"6":[146],"protocols":[148],"at":[149,156],"same":[151],"time.":[152],"This":[153],"aims":[155],"rational":[158],"new":[161],"potential":[162],"inhibitors.":[165]},"counts_by_year":[{"year":2020,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2012,"cited_by_count":3}],"updated_date":"2026-11-05T12:25:35.769452","created_date":"2016-06-24T00:00:00"}