{"id":"https://openalex.org/W2206331532","doi":"https://doi.org/10.1021/ci034142z","title":"4D-QSAR Analysis of a Series of Antifungal P450 Inhibitors and 3D-Pharmacophore Comparisons as a Function of Alignment","display_name":"4D-QSAR Analysis of a Series of Antifungal P450 Inhibitors and 3D-Pharmacophore Comparisons as a Function of Alignment","publication_year":2003,"publication_date":"2003-10-25","ids":{"openalex":"https://openalex.org/W2206331532","doi":"https://doi.org/10.1021/ci034142z","mag":"2206331532","pmid":"https://pubmed.ncbi.nlm.nih.gov/14632469"},"language":"en","primary_location":{"id":"doi:10.1021/ci034142z","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci034142z","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/A5100693298","display_name":"Jianzhong Liu","orcid":"https://orcid.org/0000-0003-3612-4315"},"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":true,"raw_author_name":"Jianzhong Liu","raw_affiliation_strings":["Laboratory of Molecular Modeling and Design (M/C 781), College of Pharmacy, The University of Illinois at Chicago, 833 South Wood Street, Chicago, Illinois 60612-7231"],"affiliations":[{"raw_affiliation_string":"Laboratory of Molecular Modeling and Design (M/C 781), College of Pharmacy, The University of Illinois at Chicago, 833 South Wood Street, Chicago, Illinois 60612-7231","institution_ids":["https://openalex.org/I39422238"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048094901","display_name":"Dahua Pan","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":"Dahua Pan","raw_affiliation_strings":["Laboratory of Molecular Modeling and Design (M/C 781), College of Pharmacy, The University of Illinois at Chicago, 833 South Wood Street, Chicago, Illinois 60612-7231"],"affiliations":[{"raw_affiliation_string":"Laboratory of Molecular Modeling and Design (M/C 781), College of Pharmacy, The University of Illinois at Chicago, 833 South Wood Street, Chicago, Illinois 60612-7231","institution_ids":["https://openalex.org/I39422238"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021255582","display_name":"Yufeng Jane Tseng","orcid":"https://orcid.org/0000-0002-8461-6181"},"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":"Yufeng Tseng","raw_affiliation_strings":["Laboratory of Molecular Modeling and Design (M/C 781), College of Pharmacy, The University of Illinois at Chicago, 833 South Wood Street, Chicago, Illinois 60612-7231"],"affiliations":[{"raw_affiliation_string":"Laboratory of Molecular Modeling and Design (M/C 781), College of Pharmacy, The University of Illinois at Chicago, 833 South Wood Street, Chicago, Illinois 60612-7231","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":"Anton J. Hopfinger","raw_affiliation_strings":["Laboratory of Molecular Modeling and Design (M/C 781), College of Pharmacy, The University of Illinois at Chicago, 833 South Wood Street, Chicago, Illinois 60612-7231"],"affiliations":[{"raw_affiliation_string":"Laboratory of Molecular Modeling and Design (M/C 781), College of Pharmacy, The 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":4,"corresponding_author_ids":["https://openalex.org/A5100693298"],"corresponding_institution_ids":["https://openalex.org/I39422238"],"apc_list":null,"apc_paid":null,"fwci":3.5449,"has_fulltext":false,"cited_by_count":28,"citation_normalized_percentile":{"value":0.9346266,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"43","issue":"6","first_page":"2170","last_page":"2179"},"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/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9966999888420105,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"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/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.9897000193595886,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.9658892154693604},{"id":"https://openalex.org/keywords/pharmacophore","display_name":"Pharmacophore","score":0.9203575849533081},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.6524369120597839},{"id":"https://openalex.org/keywords/correlation-coefficient","display_name":"Correlation coefficient","score":0.435889333486557},{"id":"https://openalex.org/keywords/function","display_name":"Function (biology)","score":0.4181768298149109},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.35380029678344727},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3133223056793213},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2765933871269226},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.22078430652618408},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.2128465175628662},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.07738474011421204}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.9658892154693604},{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.9203575849533081},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.6524369120597839},{"id":"https://openalex.org/C2780092901","wikidata":"https://www.wikidata.org/wiki/Q3433612","display_name":"Correlation coefficient","level":2,"score":0.435889333486557},{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.4181768298149109},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.35380029678344727},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3133223056793213},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2765933871269226},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.22078430652618408},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.2128465175628662},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.07738474011421204},{"id":"https://openalex.org/C78458016","wikidata":"https://www.wikidata.org/wiki/Q840400","display_name":"Evolutionary biology","level":1,"score":0.0},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000935","descriptor_name":"Antifungal Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000935","descriptor_name":"Antifungal Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000935","descriptor_name":"Antifungal Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000935","descriptor_name":"Antifungal Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000935","descriptor_name":"Antifungal Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000935","descriptor_name":"Antifungal Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","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":"D065607","descriptor_name":"Cytochrome P-450 Enzyme Inhibitors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D065607","descriptor_name":"Cytochrome P-450 Enzyme Inhibitors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D065607","descriptor_name":"Cytochrome P-450 Enzyme Inhibitors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci034142z","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci034142z","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:14632469","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/14632469","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":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":12,"referenced_works":["https://openalex.org/W1504969732","https://openalex.org/W1984811139","https://openalex.org/W1988768821","https://openalex.org/W2028584334","https://openalex.org/W2044911509","https://openalex.org/W2087583001","https://openalex.org/W2102201073","https://openalex.org/W2106411950","https://openalex.org/W2131011851","https://openalex.org/W2158570022","https://openalex.org/W3004830265","https://openalex.org/W4206075545"],"related_works":["https://openalex.org/W2059558045","https://openalex.org/W2314430254","https://openalex.org/W2021051369","https://openalex.org/W2333220762","https://openalex.org/W2225633491","https://openalex.org/W2002578321","https://openalex.org/W2001552790","https://openalex.org/W2267583040","https://openalex.org/W3208896298","https://openalex.org/W829658220"],"abstract_inverted_index":{"A":[0,168],"training":[1],"set":[2,170],"of":[3,51,56,64,68,74,77,90,95,97,124,142,158,171,180,185,220,232],"55":[4],"antifungal":[5],"p450":[6],"analogue":[7,222],"inhibitors":[8,223],"was":[9,174],"used":[10,25,46,175],"to":[11,26,47,176,225],"construct":[12],"receptor-independent":[13],"four-dimensional":[14],"quantitative":[15],"structure-activity":[16],"relationship":[17],"(RI":[18],"4D-QSAR)":[19],"models.":[20],"Ten":[21],"different":[22,43,101,107,129],"alignments":[23,108,148,194],"were":[24,45],"build":[27],"the":[28,39,49,52,62,71,87,91,111,122,146,154,178,181,192,196,206,226,233,240],"models,":[29],"and":[30,116],"one":[31,131],"alignment":[32,160],"yields":[33],"a":[34,80],"significantly":[35],"better":[36],"model":[37,190],"than":[38],"other":[40,84],"alignments.":[41,102],"Two":[42],"methodologies":[44],"measure":[48],"similarity":[50,81,136],"best":[53,155,182],"4D-QSAR":[54,98,143,156,183,207,234],"models":[55,69,99,104,126,144,157,184,208,235],"each":[57,159,186],"alignment.":[58,187],"One":[59],"method":[60,85],"compares":[61,86],"residual":[63],"fit":[65,78],"between":[66,139],"pairs":[67,96],"using":[70],"cross-correlation":[72],"coefficient":[73,138],"their":[75],"residuals":[76],"as":[79],"measure.":[82],"The":[83,133,188,199],"spatial":[88],"distributions":[89],"IPE":[92],"types":[93],"(3D-pharmacophores)":[94],"from":[100,105,130,145,191],"Optimum":[103],"several":[106],"have":[109],"nearly":[110],"same":[112],"correlation":[113,118,137],"coefficients,":[114,119],"r(2),":[115],"cross-validation":[117],"xv-r(2),":[120],"yet":[121],"3D-pharmacophores":[123],"these":[125],"are":[127,214,250],"very":[128],"another.":[132],"highest":[134,197],"3D-pharmacophore":[135],"any":[140],"pair":[141],"10":[147,172,193],"considered":[149],"is":[150,236],"only":[151],"0.216.":[152],"However,":[153],"do":[161],"contain":[162],"some":[163],"proximate":[164],"common":[165],"pharmacorphore":[166],"sites.":[167],"test":[169],"compounds":[173],"validate":[177],"predictivity":[179],"\"best\"":[189],"has":[195],"predictivity.":[198],"inferred":[200],"active":[201,228],"sites":[202],"mapped":[203],"out":[204],"by":[205],"suggest":[209],"that":[210,244],"hydrogen":[211,248],"bond":[212],"interactions":[213],"not":[215],"prevalent":[216],"when":[217],"this":[218],"class":[219],"P450":[221],"binds":[224],"receptor":[227],"site.":[229],"This":[230],"feature":[231],"in":[237],"agreement":[238],"with":[239],"crystal":[241],"structure":[242],"results":[243],"indicate":[245],"no":[246],"ligand-receptor":[247],"bonds":[249],"formed.":[251]},"counts_by_year":[{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}