{"id":"https://openalex.org/W2129477331","doi":"https://doi.org/10.1021/ci0340714","title":"Quantitative Structure-Based Design:\u2009 Formalism and Application of Receptor-Dependent RD-4D-QSAR Analysis to a Set of Glucose Analogue Inhibitors of Glycogen Phosphorylase","display_name":"Quantitative Structure-Based Design:\u2009 Formalism and Application of Receptor-Dependent RD-4D-QSAR Analysis to a Set of Glucose Analogue Inhibitors of Glycogen Phosphorylase","publication_year":2003,"publication_date":"2003-08-05","ids":{"openalex":"https://openalex.org/W2129477331","doi":"https://doi.org/10.1021/ci0340714","mag":"2129477331","pmid":"https://pubmed.ncbi.nlm.nih.gov/14502494"},"language":"en","primary_location":{"id":"doi:10.1021/ci0340714","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0340714","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/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","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, USA"],"raw_orcid":null,"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"]},{"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, USA","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"],"raw_orcid":null,"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/A5110149727","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 (M/C 781), College of Pharmacy, The 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 (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":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I39422238"],"apc_list":null,"apc_paid":null,"fwci":0.9661,"has_fulltext":false,"cited_by_count":45,"citation_normalized_percentile":{"value":0.72947242,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"43","issue":"5","first_page":"1591","last_page":"1607"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10835","display_name":"Carbohydrate Chemistry and Synthesis","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10835","display_name":"Carbohydrate Chemistry and Synthesis","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9977999925613403,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10602","display_name":"Glycosylation and Glycoproteins Research","score":0.9975000023841858,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"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":0.9615256786346436},{"id":"https://openalex.org/keywords/pharmacophore","display_name":"Pharmacophore","score":0.7118909358978271},{"id":"https://openalex.org/keywords/glycogen-phosphorylase","display_name":"Glycogen phosphorylase","score":0.5614423751831055},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5027592182159424},{"id":"https://openalex.org/keywords/applicability-domain","display_name":"Applicability domain","score":0.44946154952049255},{"id":"https://openalex.org/keywords/test-set","display_name":"Test set","score":0.44304192066192627},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.39445561170578003},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.3928651213645935},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.3735361099243164},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.32559674978256226},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.28170540928840637},{"id":"https://openalex.org/keywords/glycogen","display_name":"Glycogen","score":0.16112110018730164},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.13083955645561218},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.11695808172225952}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.9615256786346436},{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.7118909358978271},{"id":"https://openalex.org/C204779464","wikidata":"https://www.wikidata.org/wiki/Q412061","display_name":"Glycogen phosphorylase","level":3,"score":0.5614423751831055},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5027592182159424},{"id":"https://openalex.org/C107908354","wikidata":"https://www.wikidata.org/wiki/Q4781456","display_name":"Applicability domain","level":3,"score":0.44946154952049255},{"id":"https://openalex.org/C169903167","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Test set","level":2,"score":0.44304192066192627},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.39445561170578003},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3928651213645935},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3735361099243164},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.32559674978256226},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.28170540928840637},{"id":"https://openalex.org/C2777499176","wikidata":"https://www.wikidata.org/wiki/Q174936","display_name":"Glycogen","level":2,"score":0.16112110018730164},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.13083955645561218},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.11695808172225952}],"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":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","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":"D005947","descriptor_name":"Glucose","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D005947","descriptor_name":"Glucose","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D005947","descriptor_name":"Glucose","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D005947","descriptor_name":"Glucose","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D005947","descriptor_name":"Glucose","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D005947","descriptor_name":"Glucose","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D005947","descriptor_name":"Glucose","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D005947","descriptor_name":"Glucose","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D005947","descriptor_name":"Glucose","qualifier_ui":"Q000494","qualifier_name":"pharmacology","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":"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":"D011956","descriptor_name":"Receptors, Cell Surface","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011956","descriptor_name":"Receptors, Cell Surface","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011956","descriptor_name":"Receptors, Cell Surface","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D012044","descriptor_name":"Regression Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012044","descriptor_name":"Regression Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012044","descriptor_name":"Regression Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","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":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","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":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","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":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D024981","descriptor_name":"Glycogen Phosphorylase","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D024981","descriptor_name":"Glycogen Phosphorylase","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D024981","descriptor_name":"Glycogen Phosphorylase","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci0340714","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0340714","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:14502494","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/14502494","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/F4320307799","display_name":"Procter and Gamble","ror":"https://ror.org/04dkns738"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":10,"referenced_works":["https://openalex.org/W1973244147","https://openalex.org/W1984811139","https://openalex.org/W1991597248","https://openalex.org/W2027500887","https://openalex.org/W2060955620","https://openalex.org/W2087583001","https://openalex.org/W2110134824","https://openalex.org/W2155524113","https://openalex.org/W2211599322","https://openalex.org/W2999663256"],"related_works":["https://openalex.org/W2059558045","https://openalex.org/W2314430254","https://openalex.org/W2333220762","https://openalex.org/W2225633491","https://openalex.org/W2021051369","https://openalex.org/W2002578321","https://openalex.org/W2001552790","https://openalex.org/W2033669961","https://openalex.org/W2055461258","https://openalex.org/W2083497194"],"abstract_inverted_index":{"A":[0],"method":[1,85],"for":[2,129],"performing":[3],"quantitative":[4,191],"structure-based":[5,192],"design":[6,193],"has":[7],"been":[8],"developed":[9],"by":[10,60,71],"extending":[11],"the":[12,38,41,103,111,114,117,126,138,158,166,198],"current":[13],"receptor-independent":[14],"RI-4D-QSAR":[15,127],"methodology":[16],"to":[17,31,88,123,143,202],"include":[18],"receptor":[19,147,199],"geometry.":[20,148],"The":[21,83,99,133,185],"resultant":[22],"receptor-dependent":[23],"RD-4D-QSAR":[24,84,107,186],"approach":[25],"employs":[26],"a":[27,61,89,130,151,174],"novel":[28],"receptor-pruning":[29],"technique":[30],"permit":[32],"effective":[33],"processing":[34],"of":[35,40,54,66,91,94,102,116,125,137,169],"ligands":[36],"with":[37,78],"lining":[39],"binding":[42,160],"site":[43,180],"wrapped":[44],"about":[45,110],"them.":[46],"Data":[47],"reduction,":[48],"QSAR":[49],"model":[50,119,128,140,187],"construction,":[51],"and":[52,76,106,157,178],"identification":[53],"possible":[55],"pharmacophore":[56],"sites":[57],"are":[58,109],"achieved":[59],"three-step":[62],"statistical":[63,100],"analysis":[64],"consisting":[65],"genetic":[67,80],"algorithm":[68,81],"optimization":[69],"followed":[70],"backward":[72],"elimination":[73],"multidimensional":[74],"regression":[75],"ending":[77],"another":[79],"optimization.":[82],"is":[86,120,141,150,200],"applied":[87],"series":[90],"glucose":[92],"inhibitors":[93],"glycogen":[95],"phosphorylase":[96],"b,":[97],"GPb.":[98],"quality":[101],"best":[104],"RI-":[105],"models":[108],"same.":[112],"However,":[113],"predictivity":[115],"RD-":[118,139],"quite":[121],"superior":[122,134],"that":[124,190],"test":[131],"set.":[132],"predictive":[135],"performance":[136],"due":[142],"its":[144],"dependence":[145],"on":[146],"There":[149],"unique":[152],"induced-fit":[153,163],"between":[154],"each":[155],"inhibitor":[156,183],"GPb":[159],"site.":[161],"This":[162],"results":[164],"in":[165],"side":[167],"chain":[168],"Asn-284":[170],"serving":[171],"as":[172],"both":[173],"hydrogen":[175],"bond":[176],"acceptor":[177],"donor":[179],"depending":[181],"upon":[182],"structure.":[184],"strongly":[188],"suggests":[189],"cannot":[194],"be":[195,203],"successful":[196],"unless":[197],"allowed":[201],"completely":[204],"flexible.":[205]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2021,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":4},{"year":2014,"cited_by_count":5},{"year":2013,"cited_by_count":6},{"year":2012,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}