{"id":"https://openalex.org/W4393226263","doi":"https://doi.org/10.1021/acs.jcim.3c01735","title":"HSQC Spectra Simulation and Matching for Molecular Identification","display_name":"HSQC Spectra Simulation and Matching for Molecular Identification","publication_year":2024,"publication_date":"2024-03-27","ids":{"openalex":"https://openalex.org/W4393226263","doi":"https://doi.org/10.1021/acs.jcim.3c01735","pmid":"https://pubmed.ncbi.nlm.nih.gov/38533705"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c01735","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01735","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"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 Modeling","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/A5019204234","display_name":"Martin Priessner","orcid":"https://orcid.org/0009-0005-7349-283X"},"institutions":[{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]}],"countries":["SE"],"is_corresponding":true,"raw_author_name":"Martin Priessner","raw_affiliation_strings":["Medicinal Chemistry, Research and Early Development, Cardiovascular, Renal and Metabolism (CVRM), BioPharmaceuticals R&D, AstraZeneca, Pepparedsleden 1, 43183 M\u00f6lndal, Sweden"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Medicinal Chemistry, Research and Early Development, Cardiovascular, Renal and Metabolism (CVRM), BioPharmaceuticals R&D, AstraZeneca, Pepparedsleden 1, 43183 M\u00f6lndal, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062346266","display_name":"Richard J. Lewis","orcid":"https://orcid.org/0000-0001-9404-8520"},"institutions":[{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Richard J. Lewis","raw_affiliation_strings":["Department of Medicinal Chemistry, Research & Early Development, Respiratory & Immunology, BioPharmaceuticals R&D, AstraZeneca, Pepparedsleden 1, 43183 M\u00f6lndal, Sweden"],"raw_orcid":"https://orcid.org/0000-0001-9404-8520","affiliations":[{"raw_affiliation_string":"Department of Medicinal Chemistry, Research & Early Development, Respiratory & Immunology, BioPharmaceuticals R&D, AstraZeneca, Pepparedsleden 1, 43183 M\u00f6lndal, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5019776623","display_name":"Magnus J. Johansson","orcid":"https://orcid.org/0000-0002-0904-2835"},"institutions":[{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Magnus J. Johansson","raw_affiliation_strings":["Medicinal Chemistry, Research and Early Development, Cardiovascular, Renal and Metabolism (CVRM), BioPharmaceuticals R&D, AstraZeneca, Pepparedsleden 1, 43183 M\u00f6lndal, Sweden"],"raw_orcid":"https://orcid.org/0000-0002-0904-2835","affiliations":[{"raw_affiliation_string":"Medicinal Chemistry, Research and Early Development, Cardiovascular, Renal and Metabolism (CVRM), BioPharmaceuticals R&D, AstraZeneca, Pepparedsleden 1, 43183 M\u00f6lndal, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086984299","display_name":"Jonathan M. Goodman","orcid":"https://orcid.org/0000-0002-8693-9136"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Jonathan M. Goodman","raw_affiliation_strings":["Centre for Molecular Informatics, The Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K"],"raw_orcid":"https://orcid.org/0000-0002-8693-9136","affiliations":[{"raw_affiliation_string":"Centre for Molecular Informatics, The Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, U.K","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5030485362","display_name":"Jon Paul Janet","orcid":"https://orcid.org/0000-0001-7825-4797"},"institutions":[{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Jon Paul Janet","raw_affiliation_strings":["Molecular AI, Discovery Sciences, R&D, AstraZeneca, Pepparedsleden 1, 43183 M\u00f6lndal, Sweden"],"raw_orcid":"https://orcid.org/0000-0001-7825-4797","affiliations":[{"raw_affiliation_string":"Molecular AI, Discovery Sciences, R&D, AstraZeneca, Pepparedsleden 1, 43183 M\u00f6lndal, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5081308550","display_name":"Anna Tomberg","orcid":"https://orcid.org/0000-0002-0718-5381"},"institutions":[{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]}],"countries":["SE"],"is_corresponding":true,"raw_author_name":"Anna Tomberg","raw_affiliation_strings":["Medicinal Chemistry, Research and Early Development, Cardiovascular, Renal and Metabolism (CVRM), BioPharmaceuticals R&D, AstraZeneca, Pepparedsleden 1, 43183 M\u00f6lndal, Sweden"],"raw_orcid":"https://orcid.org/0000-0002-0718-5381","affiliations":[{"raw_affiliation_string":"Medicinal Chemistry, Research and Early Development, Cardiovascular, Renal and Metabolism (CVRM), BioPharmaceuticals R&D, AstraZeneca, Pepparedsleden 1, 43183 M\u00f6lndal, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5019204234","https://openalex.org/A5081308550"],"corresponding_institution_ids":["https://openalex.org/I4210143795"],"apc_list":null,"apc_paid":null,"fwci":1.7587,"has_fulltext":false,"cited_by_count":8,"citation_normalized_percentile":{"value":0.8273071,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"64","issue":"8","first_page":"3180","last_page":"3191"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9994000196456909,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9905999898910522,"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/heteronuclear-single-quantum-coherence-spectroscopy","display_name":"Heteronuclear single quantum coherence spectroscopy","score":0.7896197438240051},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6226482391357422},{"id":"https://openalex.org/keywords/matching","display_name":"Matching (statistics)","score":0.49330607056617737},{"id":"https://openalex.org/keywords/identification","display_name":"Identification (biology)","score":0.4893879294395447},{"id":"https://openalex.org/keywords/gaussian","display_name":"Gaussian","score":0.45383480191230774},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.36280518770217896},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.35304540395736694},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.34314417839050293},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.32107052206993103},{"id":"https://openalex.org/keywords/two-dimensional-nuclear-magnetic-resonance-spectroscopy","display_name":"Two-dimensional nuclear magnetic resonance spectroscopy","score":0.23776739835739136},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.20530256628990173},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.20326533913612366},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.17580971121788025},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.1411915421485901},{"id":"https://openalex.org/keywords/nuclear-magnetic-resonance","display_name":"Nuclear magnetic resonance","score":0.11696761846542358},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.0920286476612091}],"concepts":[{"id":"https://openalex.org/C193125475","wikidata":"https://www.wikidata.org/wiki/Q17029192","display_name":"Heteronuclear single quantum coherence spectroscopy","level":3,"score":0.7896197438240051},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6226482391357422},{"id":"https://openalex.org/C165064840","wikidata":"https://www.wikidata.org/wiki/Q1321061","display_name":"Matching (statistics)","level":2,"score":0.49330607056617737},{"id":"https://openalex.org/C116834253","wikidata":"https://www.wikidata.org/wiki/Q2039217","display_name":"Identification (biology)","level":2,"score":0.4893879294395447},{"id":"https://openalex.org/C163716315","wikidata":"https://www.wikidata.org/wiki/Q901177","display_name":"Gaussian","level":2,"score":0.45383480191230774},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.36280518770217896},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.35304540395736694},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.34314417839050293},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.32107052206993103},{"id":"https://openalex.org/C19549132","wikidata":"https://www.wikidata.org/wiki/Q11141463","display_name":"Two-dimensional nuclear magnetic resonance spectroscopy","level":2,"score":0.23776739835739136},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.20530256628990173},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.20326533913612366},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.17580971121788025},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.1411915421485901},{"id":"https://openalex.org/C46141821","wikidata":"https://www.wikidata.org/wiki/Q209402","display_name":"Nuclear magnetic resonance","level":1,"score":0.11696761846542358},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.0920286476612091},{"id":"https://openalex.org/C59822182","wikidata":"https://www.wikidata.org/wiki/Q441","display_name":"Botany","level":1,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D002244","descriptor_name":"Carbon","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":true},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008279","descriptor_name":"Magnetic Resonance Imaging","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D009682","descriptor_name":"Magnetic Resonance Spectroscopy","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D011522","descriptor_name":"Protons","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.3c01735","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c01735","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"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 Modeling","raw_type":"journal-article"},{"id":"pmid:38533705","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38533705","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 modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320307770","display_name":"AstraZeneca","ror":"https://ror.org/04r9x1a08"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":36,"referenced_works":["https://openalex.org/W1575251177","https://openalex.org/W1963855871","https://openalex.org/W1968064636","https://openalex.org/W1975254863","https://openalex.org/W1984994707","https://openalex.org/W2012547208","https://openalex.org/W2026209365","https://openalex.org/W2053701172","https://openalex.org/W2055506398","https://openalex.org/W2058151515","https://openalex.org/W2088482039","https://openalex.org/W2114261883","https://openalex.org/W2135378924","https://openalex.org/W2136453837","https://openalex.org/W2138407562","https://openalex.org/W2154884627","https://openalex.org/W2222512263","https://openalex.org/W2317455327","https://openalex.org/W2343386623","https://openalex.org/W2431218509","https://openalex.org/W2599362361","https://openalex.org/W2765379792","https://openalex.org/W2766771418","https://openalex.org/W2796412488","https://openalex.org/W2941555144","https://openalex.org/W2945110298","https://openalex.org/W3006044405","https://openalex.org/W3010185406","https://openalex.org/W3014550317","https://openalex.org/W3048601713","https://openalex.org/W3189795580","https://openalex.org/W4206447491","https://openalex.org/W4226067915","https://openalex.org/W4286911746","https://openalex.org/W4307844776","https://openalex.org/W4385637657"],"related_works":["https://openalex.org/W2031586312","https://openalex.org/W3174913151","https://openalex.org/W3126889494","https://openalex.org/W2081056453","https://openalex.org/W2004159752","https://openalex.org/W2903522400","https://openalex.org/W1571972436","https://openalex.org/W2049730260","https://openalex.org/W4386858538","https://openalex.org/W1535692954"],"abstract_inverted_index":{"In":[0],"the":[1,48,69,91,125,149,152,157],"pursuit":[2],"of":[3,35,47,93,128,151,159,162],"improved":[4],"compound":[5],"identification":[6,127],"and":[7,21,39,62,81,99,109,135,137,141,174],"database":[8,144],"search":[9],"tasks,":[10],"this":[11],"study":[12],"explores":[13],"heteronuclear":[14],"single":[15],"quantum":[16],"coherence":[17],"(HSQC)":[18],"spectra":[19,25,84],"simulation":[20,52,122,173],"matching":[22,175],"methodologies.":[23],"HSQC":[24,51,86,171],"serve":[26],"as":[27],"unique":[28],"molecular":[29,179],"fingerprints,":[30],"enabling":[31],"a":[32,44,63,75,120,160,185],"valuable":[33],"balance":[34],"data":[36,198],"collection":[37],"time":[38],"information":[40],"richness.":[41],"We":[42,113],"conducted":[43],"comprehensive":[45],"evaluation":[46],"following":[49],"four":[50],"techniques:":[53],"ACD/Labs":[54],"(ACD),":[55],"MestReNova":[56],"(MNova),":[57],"Gaussian":[58],"NMR":[59],"calculations":[60],"(DFT),":[61],"graph-based":[64],"neural":[65],"network":[66],"(ML).":[67],"For":[68],"latter":[70],"two":[71],"techniques,":[72],"we":[73,147,183],"developed":[74],"reconstruction":[76],"logic":[77],"to":[78,191],"combine":[79],"proton":[80],"carbon":[82],"1D":[83],"into":[85],"spectra.":[87],"The":[88],"methodology":[89,154],"involved":[90],"implementation":[92],"three":[94,104],"peak-matching":[95],"strategies":[96,106,118],"(minimum-sum,":[97],"Euclidean-distance,":[98],"Hungarian":[100],"distance)":[101],"combined":[102],"with":[103,119],"padding":[105],"(zero-padding,":[107],"peak-truncated,":[108],"nearest-neighbor":[110],"double":[111],"assignment).":[112],"found":[114],"that":[115,169],"coupling":[116],"these":[117],"robust":[121],"technique":[123],"facilitates":[124],"accurate":[126,142],"correct":[129],"molecules":[130],"from":[131],"similar":[132],"analogues":[133],"(regio-":[134],"stereoisomers)":[136],"allows":[138],"for":[139,189],"fast":[140],"large":[143],"searches.":[145],"Furthermore,":[146,182],"demonstrated":[148],"efficacy":[150],"best-performing":[153],"by":[155],"rectifying":[156],"structures":[158],"set":[161],"previously":[163],"misidentified":[164],"molecules.":[165],"This":[166],"research":[167],"indicates":[168],"effective":[170],"spectral":[172],"methodologies":[176],"significantly":[177],"facilitate":[178],"structure":[180],"elucidation.":[181],"offer":[184],"Google":[186],"Colab":[187],"notebook":[188],"researchers":[190],"use":[192],"our":[193],"methods":[194],"on":[195],"their":[196],"own":[197],"(https://github.com/AstraZeneca/hsqc_structure_elucidation.git).":[199]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":6},{"year":2024,"cited_by_count":1}],"updated_date":"2026-05-22T09:01:20.584952","created_date":"2025-10-10T00:00:00"}