{"id":"https://openalex.org/W2136787729","doi":"https://doi.org/10.1021/ci0340456","title":"Receptor-Independent 4D-QSAR Analysis of a Set of Norstatine Derived Inhibitors of HIV-1 Protease","display_name":"Receptor-Independent 4D-QSAR Analysis of a Set of Norstatine Derived Inhibitors of HIV-1 Protease","publication_year":2003,"publication_date":"2003-05-31","ids":{"openalex":"https://openalex.org/W2136787729","doi":"https://doi.org/10.1021/ci0340456","mag":"2136787729","pmid":"https://pubmed.ncbi.nlm.nih.gov/12870923"},"language":"en","primary_location":{"id":"doi:10.1021/ci0340456","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0340456","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"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 Computer Sciences","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/A5050678422","display_name":"Craig L. Senese","orcid":null},"institutions":[{"id":"https://openalex.org/I39422238","display_name":"University of Illinois Chicago","ror":"https://ror.org/02mpq6x41","country_code":"US","type":"education","lineage":["https://openalex.org/I39422238"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Craig L. Senese","raw_affiliation_strings":["Laboratory of Molecular Modeling and Design, Department of Medicinal Chemistry and Pharmacognosy, College of Pharmacy - University of Illinois at Chicago, 833 South Wood Street, Chicago, Illinois 60612-7231","Laboratory of Molecular Modeling and Design, Department of Medicinal Chemistry and Pharmacognosy, College of Pharmacy-University of Illinois at Chicago, 833 South Wood Street, Chicago, Illinois 60612-7231, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Molecular Modeling and Design, Department of Medicinal Chemistry and Pharmacognosy, College of Pharmacy - University of Illinois at Chicago, 833 South Wood Street, Chicago, Illinois 60612-7231","institution_ids":["https://openalex.org/I39422238"]},{"raw_affiliation_string":"Laboratory of Molecular Modeling and Design, Department of Medicinal Chemistry and Pharmacognosy, College of Pharmacy-University of Illinois at Chicago, 833 South Wood Street, Chicago, Illinois 60612-7231, USA","institution_ids":["https://openalex.org/I39422238"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5091705838","display_name":"A. J. Hopfinger","orcid":null},"institutions":[{"id":"https://openalex.org/I39422238","display_name":"University of Illinois Chicago","ror":"https://ror.org/02mpq6x41","country_code":"US","type":"education","lineage":["https://openalex.org/I39422238"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"A. J. Hopfinger","raw_affiliation_strings":["Laboratory of Molecular Modeling and Design, Department of Medicinal Chemistry and Pharmacognosy, College of Pharmacy - University of Illinois at Chicago, 833 South Wood Street, Chicago, Illinois 60612-7231"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Molecular Modeling and Design, Department of Medicinal Chemistry and Pharmacognosy, College of Pharmacy - University of Illinois at Chicago, 833 South Wood Street, Chicago, Illinois 60612-7231","institution_ids":["https://openalex.org/I39422238"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I39422238"],"apc_list":null,"apc_paid":null,"fwci":1.272,"has_fulltext":false,"cited_by_count":26,"citation_normalized_percentile":{"value":0.80641445,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":97},"biblio":{"volume":"43","issue":"4","first_page":"1297","last_page":"1307"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10526","display_name":"HIV/AIDS drug development and treatment","score":0.9998000264167786,"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"}},"topics":[{"id":"https://openalex.org/T10526","display_name":"HIV/AIDS drug development and treatment","score":0.9998000264167786,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9991999864578247,"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/T10112","display_name":"HIV Research and Treatment","score":0.9979000091552734,"subfield":{"id":"https://openalex.org/subfields/2406","display_name":"Virology"},"field":{"id":"https://openalex.org/fields/24","display_name":"Immunology and Microbiology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.9273966550827026},{"id":"https://openalex.org/keywords/hiv-1-protease","display_name":"HIV-1 protease","score":0.7946521639823914},{"id":"https://openalex.org/keywords/protease","display_name":"Protease","score":0.6800112128257751},{"id":"https://openalex.org/keywords/test-set","display_name":"Test set","score":0.585261344909668},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.4831354320049286},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.48084956407546997},{"id":"https://openalex.org/keywords/training-set","display_name":"Training set","score":0.4532824158668518},{"id":"https://openalex.org/keywords/human-immunodeficiency-virus","display_name":"Human immunodeficiency virus (HIV)","score":0.4525241255760193},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.40289491415023804},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.23489460349082947},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.22497901320457458},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.21825775504112244},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.17392319440841675},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.1678621470928192},{"id":"https://openalex.org/keywords/virology","display_name":"Virology","score":0.06151026487350464}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.9273966550827026},{"id":"https://openalex.org/C2777583353","wikidata":"https://www.wikidata.org/wiki/Q410261","display_name":"HIV-1 protease","level":4,"score":0.7946521639823914},{"id":"https://openalex.org/C2776714187","wikidata":"https://www.wikidata.org/wiki/Q212410","display_name":"Protease","level":3,"score":0.6800112128257751},{"id":"https://openalex.org/C169903167","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Test set","level":2,"score":0.585261344909668},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.4831354320049286},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.48084956407546997},{"id":"https://openalex.org/C51632099","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Training set","level":2,"score":0.4532824158668518},{"id":"https://openalex.org/C3013748606","wikidata":"https://www.wikidata.org/wiki/Q15787","display_name":"Human immunodeficiency virus (HIV)","level":2,"score":0.4525241255760193},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.40289491415023804},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.23489460349082947},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.22497901320457458},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.21825775504112244},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.17392319440841675},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.1678621470928192},{"id":"https://openalex.org/C159047783","wikidata":"https://www.wikidata.org/wiki/Q7215","display_name":"Virology","level":1,"score":0.06151026487350464}],"mesh":[{"descriptor_ui":"D000614","descriptor_name":"Aminocaproates","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000614","descriptor_name":"Aminocaproates","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000614","descriptor_name":"Aminocaproates","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000614","descriptor_name":"Aminocaproates","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000614","descriptor_name":"Aminocaproates","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000614","descriptor_name":"Aminocaproates","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","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":"D008968","descriptor_name":"Molecular Conformation","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":"D010654","descriptor_name":"Phenylbutyrates","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D010654","descriptor_name":"Phenylbutyrates","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D010654","descriptor_name":"Phenylbutyrates","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D010654","descriptor_name":"Phenylbutyrates","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010654","descriptor_name":"Phenylbutyrates","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010654","descriptor_name":"Phenylbutyrates","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012680","descriptor_name":"Sensitivity and Specificity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012680","descriptor_name":"Sensitivity and Specificity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012680","descriptor_name":"Sensitivity and Specificity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016333","descriptor_name":"HIV Protease","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D016333","descriptor_name":"HIV Protease","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D016333","descriptor_name":"HIV Protease","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D017320","descriptor_name":"HIV Protease Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D017320","descriptor_name":"HIV Protease Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D017320","descriptor_name":"HIV Protease Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D017320","descriptor_name":"HIV Protease Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017320","descriptor_name":"HIV Protease Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017320","descriptor_name":"HIV Protease Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D020128","descriptor_name":"Inhibitory Concentration 50","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020128","descriptor_name":"Inhibitory Concentration 50","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020128","descriptor_name":"Inhibitory Concentration 50","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":"D057927","descriptor_name":"Hydrophobic and Hydrophilic Interactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057927","descriptor_name":"Hydrophobic and Hydrophilic Interactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057927","descriptor_name":"Hydrophobic and Hydrophilic Interactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci0340456","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0340456","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"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 Computer Sciences","raw_type":"journal-article"},{"id":"pmid:12870923","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/12870923","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 computer sciences","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Good health and well-being","score":0.7900000214576721,"id":"https://metadata.un.org/sdg/3"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320332222","display_name":"University of Illinois at Urbana-Champaign","ror":"https://ror.org/047426m28"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":17,"referenced_works":["https://openalex.org/W1984811139","https://openalex.org/W1995396220","https://openalex.org/W2015037737","https://openalex.org/W2020027089","https://openalex.org/W2020060234","https://openalex.org/W2024180247","https://openalex.org/W2027095884","https://openalex.org/W2029209076","https://openalex.org/W2057176842","https://openalex.org/W2058675983","https://openalex.org/W2063060349","https://openalex.org/W2075182159","https://openalex.org/W2080786231","https://openalex.org/W2081422975","https://openalex.org/W2086994215","https://openalex.org/W2135517638","https://openalex.org/W2319674262"],"related_works":["https://openalex.org/W2049802576","https://openalex.org/W2033669961","https://openalex.org/W1966835439","https://openalex.org/W2080075000","https://openalex.org/W4213022372","https://openalex.org/W2161316542","https://openalex.org/W2083497194","https://openalex.org/W1972167985","https://openalex.org/W1978507884","https://openalex.org/W2136787729"],"abstract_inverted_index":{"A":[0],"training":[1,155],"set":[2,80,98,156,177],"of":[3,8,56,59,77,116,135,139,144,178],"27":[4],"norstatine":[5],"derived":[6],"inhibitors":[7,138],"HIV-1":[9],"protease,":[10],"based":[11],"on":[12],"the":[13,20,52,57,60,65,74,90,96,113,117,133,136,154,188],"3(S)-amino-2(S)-hydroxyl-4-phenylbutanoic":[14],"acid":[15],"core":[16],"(AHPBA),":[17],"for":[18,82,95,153],"which":[19],"-log":[21,91],"IC(50)":[22,92],"values":[23,94],"were":[24,40,48],"measured,":[25],"was":[26],"used":[27,49],"to":[28,50,127,131,166,186],"construct":[29],"4D-QSAR":[30],"models.":[31],"Five":[32],"unique":[33],"RI-4D-QSAR":[34,151],"models,":[35,87],"from":[36],"two":[37],"different":[38],"alignments,":[39],"identified":[41],"(q(2)":[42],"=":[43],"0.86-0.95).":[44],"These":[45],"five":[46,86,145],"models":[47,109,152,183],"map":[51],"atom":[53],"type":[54],"morphology":[55],"lining":[58],"inhibitor":[61],"binding":[62],"site":[63,69],"at":[64],"HIV":[66,118,140],"protease":[67,119],"receptor":[68,120],"as":[70,72,126,187],"well":[71],"predict":[73,89],"inhibition":[75],"potencies":[76],"seven":[78],"test":[79,97],"compounds":[81,99],"model":[83],"validation.":[84],"The":[85,108,142],"overall,":[88],"activity":[93],"in":[100],"a":[101,172],"manner":[102],"consistent":[103],"with":[104],"their":[105],"q(2)":[106],"values.":[107],"also":[110],"correctly":[111],"identify":[112],"hydrophobic":[114],"nature":[115],"site,":[121],"and":[122,147],"inferences":[123],"are":[124],"made":[125],"further":[128],"structural":[129],"modifications":[130],"improve":[132],"potency":[134],"AHPBA":[137],"protease.":[141],"finding":[143],"unique,":[146,179],"nearly":[148],"statistically":[149],"equivalent,":[150],"demonstrates":[157],"that":[158],"there":[159],"can":[160],"be":[161],"more":[162],"than":[163],"one":[164],"way":[165],"fit":[167],"structure-activity":[168],"data":[169],"even":[170],"within":[171],"given":[173],"QSAR":[174],"methodology.":[175],"This":[176],"equally":[180],"good":[181],"individual":[182],"is":[184],"referred":[185],"manifold":[189],"model.":[190]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":3},{"year":2014,"cited_by_count":2}],"updated_date":"2026-06-17T06:14:20.161405","created_date":"2025-10-10T00:00:00"}