{"id":"https://openalex.org/W2104775574","doi":"https://doi.org/10.1021/ci034208q","title":"Chemical Proteomic Tool for Ligand Mapping of CYP Antitargets: An NMR-Compatible 3D QSAR Descriptor in the Heme-Based Coordinate System","display_name":"Chemical Proteomic Tool for Ligand Mapping of CYP Antitargets: An NMR-Compatible 3D QSAR Descriptor in the Heme-Based Coordinate System","publication_year":2004,"publication_date":"2004-05-27","ids":{"openalex":"https://openalex.org/W2104775574","doi":"https://doi.org/10.1021/ci034208q","mag":"2104775574","pmid":"https://pubmed.ncbi.nlm.nih.gov/15272854"},"language":"en","primary_location":{"id":"doi:10.1021/ci034208q","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci034208q","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/A5102505384","display_name":"Huili Yao","orcid":null},"institutions":[{"id":"https://openalex.org/I102461120","display_name":"Marquette University","ror":"https://ror.org/04gr4te78","country_code":"US","type":"education","lineage":["https://openalex.org/I102461120"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Huili Yao","raw_affiliation_strings":["Chemical Proteomics Facility at Marquette, Chemistry Department, P.O. Box 1881, Marquette University, Milwaukee, Wisconsin 53201","Chemical Proteomics Facility at Marquette, Chemistry Department, P.O. Box 1881, Marquette University, Milwaukee, Wisconsin 53201, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemical Proteomics Facility at Marquette, Chemistry Department, P.O. Box 1881, Marquette University, Milwaukee, Wisconsin 53201","institution_ids":["https://openalex.org/I102461120"]},{"raw_affiliation_string":"Chemical Proteomics Facility at Marquette, Chemistry Department, P.O. Box 1881, Marquette University, Milwaukee, Wisconsin 53201, USA","institution_ids":["https://openalex.org/I102461120"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5035019281","display_name":"Aurora D. Costache","orcid":null},"institutions":[{"id":"https://openalex.org/I102461120","display_name":"Marquette University","ror":"https://ror.org/04gr4te78","country_code":"US","type":"education","lineage":["https://openalex.org/I102461120"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Aurora D. Costache","raw_affiliation_strings":["Chemical Proteomics Facility at Marquette, Chemistry Department, P.O. Box 1881, Marquette University, Milwaukee, Wisconsin 53201"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemical Proteomics Facility at Marquette, Chemistry Department, P.O. Box 1881, Marquette University, Milwaukee, Wisconsin 53201","institution_ids":["https://openalex.org/I102461120"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5089397767","display_name":"Daniel S. Sem","orcid":"https://orcid.org/0000-0002-2108-6646"},"institutions":[{"id":"https://openalex.org/I102461120","display_name":"Marquette University","ror":"https://ror.org/04gr4te78","country_code":"US","type":"education","lineage":["https://openalex.org/I102461120"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Daniel S. Sem","raw_affiliation_strings":["Chemical Proteomics Facility at Marquette, Chemistry Department, P.O. Box 1881, Marquette University, Milwaukee, Wisconsin 53201"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemical Proteomics Facility at Marquette, Chemistry Department, P.O. Box 1881, Marquette University, Milwaukee, Wisconsin 53201","institution_ids":["https://openalex.org/I102461120"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I102461120"],"apc_list":null,"apc_paid":null,"fwci":0.7921,"has_fulltext":false,"cited_by_count":11,"citation_normalized_percentile":{"value":0.69015459,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"44","issue":"4","first_page":"1456","last_page":"1465"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9955000281333923,"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"}},"topics":[{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9955000281333923,"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/T12094","display_name":"Hemoglobin structure and function","score":0.991599977016449,"subfield":{"id":"https://openalex.org/subfields/1307","display_name":"Cell 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/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.9886999726295471,"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":0.6748915910720825},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6746163368225098},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.6581413745880127},{"id":"https://openalex.org/keywords/heme","display_name":"Heme","score":0.6406329870223999},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.5979747772216797},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5165916681289673},{"id":"https://openalex.org/keywords/drug-design","display_name":"Drug design","score":0.5124866962432861},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.4705650806427002},{"id":"https://openalex.org/keywords/chemical-shift","display_name":"Chemical shift","score":0.4369235038757324},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.42202073335647583},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.40485692024230957},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.3550521731376648},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.350003182888031},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.1597936451435089},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.14076951146125793},{"id":"https://openalex.org/keywords/gene","display_name":"Gene","score":0.13791605830192566},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.10816565155982971}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.6748915910720825},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6746163368225098},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.6581413745880127},{"id":"https://openalex.org/C2776217839","wikidata":"https://www.wikidata.org/wiki/Q189621","display_name":"Heme","level":3,"score":0.6406329870223999},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.5979747772216797},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5165916681289673},{"id":"https://openalex.org/C192071366","wikidata":"https://www.wikidata.org/wiki/Q2991682","display_name":"Drug design","level":2,"score":0.5124866962432861},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.4705650806427002},{"id":"https://openalex.org/C111429119","wikidata":"https://www.wikidata.org/wiki/Q899127","display_name":"Chemical shift","level":2,"score":0.4369235038757324},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.42202073335647583},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.40485692024230957},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.3550521731376648},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.350003182888031},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.1597936451435089},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.14076951146125793},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.13791605830192566},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.10816565155982971},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"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":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D003577","descriptor_name":"Cytochrome P-450 Enzyme System","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006418","descriptor_name":"Heme","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006418","descriptor_name":"Heme","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D006418","descriptor_name":"Heme","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D009682","descriptor_name":"Magnetic Resonance Spectroscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009682","descriptor_name":"Magnetic Resonance Spectroscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009682","descriptor_name":"Magnetic Resonance Spectroscopy","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":"D040901","descriptor_name":"Proteomics","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D040901","descriptor_name":"Proteomics","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D040901","descriptor_name":"Proteomics","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci034208q","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci034208q","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:15272854","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/15272854","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":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":27,"referenced_works":["https://openalex.org/W1570930116","https://openalex.org/W1869944834","https://openalex.org/W1975206909","https://openalex.org/W1985459162","https://openalex.org/W1986743541","https://openalex.org/W1989753802","https://openalex.org/W1992822028","https://openalex.org/W2008764714","https://openalex.org/W2015642465","https://openalex.org/W2021474803","https://openalex.org/W2024574068","https://openalex.org/W2031498906","https://openalex.org/W2035837996","https://openalex.org/W2037394923","https://openalex.org/W2051639214","https://openalex.org/W2052226480","https://openalex.org/W2060809301","https://openalex.org/W2063060349","https://openalex.org/W2069506489","https://openalex.org/W2071411447","https://openalex.org/W2087937447","https://openalex.org/W2092019850","https://openalex.org/W2127606049","https://openalex.org/W2135732933","https://openalex.org/W2154183333","https://openalex.org/W2174028107","https://openalex.org/W4253644110"],"related_works":["https://openalex.org/W2382340815","https://openalex.org/W1972650408","https://openalex.org/W2551736466","https://openalex.org/W2004102775","https://openalex.org/W2245879397","https://openalex.org/W2156224181","https://openalex.org/W2981643522","https://openalex.org/W2988950244","https://openalex.org/W2336040088","https://openalex.org/W2462696523"],"abstract_inverted_index":{"Chemical":[0],"proteomic":[1],"strategies":[2],"strive":[3],"to":[4,38,61,95,127,132,165,212],"probe":[5,39],"and":[6,21,151,206],"understand":[7],"protein-ligand":[8,80],"interactions":[9],"across":[10],"gene":[11,14],"families.":[12],"One":[13,82],"family":[15],"of":[16,31,41,51,55,79,90,98,122,146,188,203],"particular":[17],"interest":[18],"in":[19,64,105,158,172,175,183],"drug":[20,209],"xenobiotic":[22],"metabolism":[23],"are":[24,69,197],"the":[25,29,47,52,88,102,144,147,185,201],"cytochromes":[26],"P450":[27],"(CYPs),":[28],"topic":[30],"this":[32],"article.":[33],"Although":[34],"numerous":[35],"tools":[36],"exist":[37,45],"affinity":[40,220],"CYP-ligand":[42],"interactions,":[43],"fewer":[44],"for":[46,74,200,221],"rapid":[48],"experimental":[49],"characterization":[50,78],"structural":[53,124],"nature":[54],"these":[56,111],"interactions.":[57,81],"As":[58],"a":[59,119,129,134],"complement":[60],"recent":[62],"advances":[63],"X-ray":[65],"crystallography,":[66],"NMR":[67,85,161],"methods":[68],"being":[70],"developed":[71],"that":[72],"allow":[73],"fairly":[75],"high":[76],"throughput":[77],"especially":[83,198],"promising":[84],"approach":[86],"involves":[87],"use":[89],"paramagnetic":[91],"induced":[92],"relaxation":[93,113,163],"effects":[94],"measure":[96],"distances":[97],"ligand":[99,130],"atoms":[100],"from":[101,110],"heme":[103],"iron":[104],"CYP":[106,189,222],"enzymes.":[107],"Distances":[108],"obtained":[109],"T(1)":[112,162],"measurements":[114],"can":[115,155],"be":[116,156],"used":[117,157],"as":[118],"direct":[120],"source":[121],"1-dimensional":[123],"information":[125],"or":[126,171,215],"restrain":[128],"docking":[131],"generate":[133],"3-dimensional":[135],"data":[136,164],"set.":[137],"To":[138],"facilitate":[139],"such":[140],"studies,":[141],"we":[142],"introduce":[143],"concept":[145],"Heme-Based":[148],"Coordinate":[149],"System":[150],"present":[152],"how":[153],"it":[154],"combination":[159,173],"with":[160,174,218],"derive":[166],"3D":[167,193],"QSAR":[168,194],"descriptors":[169,179],"directly":[170],"silico":[176],"docking.":[177],"These":[178],"should":[180],"have":[181],"application":[182],"defining":[184],"binding":[186,190],"preferences":[187],"sites":[191],"using":[192],"models.":[195],"They":[196],"well-suited":[199],"biasing":[202],"fragment":[204,214],"assembly":[205],"combinatorial":[207],"chemistry":[208],"design":[210],"strategies,":[211],"avoid":[213],"reagent":[216],"combinations":[217],"enhanced":[219],"antitargets.":[223]},"counts_by_year":[],"updated_date":"2026-08-21T09:56:20.448147","created_date":"2016-06-24T00:00:00"}
