{"id":"https://openalex.org/W2053766292","doi":"https://doi.org/10.1109/iccabs.2012.6182637","title":"The use of graph matching algorithms to identify biochemical substructures in synthetic chemical compounds: Application to metabolomics","display_name":"The use of graph matching algorithms to identify biochemical substructures in synthetic chemical compounds: Application to metabolomics","publication_year":2012,"publication_date":"2012-02-01","ids":{"openalex":"https://openalex.org/W2053766292","doi":"https://doi.org/10.1109/iccabs.2012.6182637","mag":"2053766292","pmid":"https://pubmed.ncbi.nlm.nih.gov/26448899"},"language":"en","primary_location":{"id":"doi:10.1109/iccabs.2012.6182637","is_oa":false,"landing_page_url":"https://doi.org/10.1109/iccabs.2012.6182637","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"2012 IEEE 2nd International Conference on Computational Advances in Bio and medical Sciences (ICCABS)","raw_type":"proceedings-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":null,"any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5056208648","display_name":"Mai A. Hamdalla","orcid":null},"institutions":[{"id":"https://openalex.org/I140172145","display_name":"University of Connecticut","ror":"https://ror.org/02der9h97","country_code":"US","type":"education","lineage":["https://openalex.org/I140172145"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Mai Hamdalla","raw_affiliation_strings":["Computer Science and Engineering Department, University of Connecticut, Connecticut, USA","Computer Science and Engineering Department, University of Connecticut, USA"],"affiliations":[{"raw_affiliation_string":"Computer Science and Engineering Department, University of Connecticut, Connecticut, USA","institution_ids":["https://openalex.org/I140172145"]},{"raw_affiliation_string":"Computer Science and Engineering Department, University of Connecticut, USA","institution_ids":["https://openalex.org/I140172145"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065872566","display_name":"David F. Grant","orcid":"https://orcid.org/0000-0003-3616-6689"},"institutions":[{"id":"https://openalex.org/I140172145","display_name":"University of Connecticut","ror":"https://ror.org/02der9h97","country_code":"US","type":"education","lineage":["https://openalex.org/I140172145"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"David Grant","raw_affiliation_strings":["Pharmaceutical Sciences Department, University of Connecticut, Connecticut, USA","Pharmaceutical Sciences Department, University of Connecticut, USA"],"affiliations":[{"raw_affiliation_string":"Pharmaceutical Sciences Department, University of Connecticut, Connecticut, USA","institution_ids":[]},{"raw_affiliation_string":"Pharmaceutical Sciences Department, University of Connecticut, USA","institution_ids":["https://openalex.org/I140172145"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014788373","display_name":"Ion M\u0103ndoiu","orcid":"https://orcid.org/0000-0002-4818-0237"},"institutions":[{"id":"https://openalex.org/I140172145","display_name":"University of Connecticut","ror":"https://ror.org/02der9h97","country_code":"US","type":"education","lineage":["https://openalex.org/I140172145"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ion Mandoiu","raw_affiliation_strings":["Computer Science and Engineering Department, University of Connecticut, Connecticut, USA","Computer Science and Engineering Department, University of Connecticut, USA"],"affiliations":[{"raw_affiliation_string":"Computer Science and Engineering Department, University of Connecticut, Connecticut, USA","institution_ids":["https://openalex.org/I140172145"]},{"raw_affiliation_string":"Computer Science and Engineering Department, University of Connecticut, USA","institution_ids":["https://openalex.org/I140172145"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5070398510","display_name":"Dennis W. Hill","orcid":"https://orcid.org/0000-0002-4630-227X"},"institutions":[{"id":"https://openalex.org/I140172145","display_name":"University of Connecticut","ror":"https://ror.org/02der9h97","country_code":"US","type":"education","lineage":["https://openalex.org/I140172145"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Dennis Hill","raw_affiliation_strings":["Pharmaceutical Sciences Department, University of Connecticut, Connecticut, USA","Pharmaceutical Sciences Department, University of Connecticut, USA"],"affiliations":[{"raw_affiliation_string":"Pharmaceutical Sciences Department, University of Connecticut, Connecticut, USA","institution_ids":[]},{"raw_affiliation_string":"Pharmaceutical Sciences Department, University of Connecticut, USA","institution_ids":["https://openalex.org/I140172145"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5034177039","display_name":"Sanguthevar Rajasekaran","orcid":null},"institutions":[{"id":"https://openalex.org/I140172145","display_name":"University of Connecticut","ror":"https://ror.org/02der9h97","country_code":"US","type":"education","lineage":["https://openalex.org/I140172145"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Sanguthevar Rajasekaran","raw_affiliation_strings":["Computer Science and Engineering Department, University of Connecticut, Connecticut, USA","Computer Science and Engineering Department, University of Connecticut, USA"],"affiliations":[{"raw_affiliation_string":"Computer Science and Engineering Department, University of Connecticut, Connecticut, USA","institution_ids":["https://openalex.org/I140172145"]},{"raw_affiliation_string":"Computer Science and Engineering Department, University of Connecticut, USA","institution_ids":["https://openalex.org/I140172145"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5010317923","display_name":"Reda A. Ammar","orcid":"https://orcid.org/0000-0003-1332-2677"},"institutions":[{"id":"https://openalex.org/I140172145","display_name":"University of Connecticut","ror":"https://ror.org/02der9h97","country_code":"US","type":"education","lineage":["https://openalex.org/I140172145"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Reda Ammar","raw_affiliation_strings":["Computer Science and Engineering Department, University of Connecticut, Connecticut, USA","Computer Science and Engineering Department, University of Connecticut, USA"],"affiliations":[{"raw_affiliation_string":"Computer Science and Engineering Department, University of Connecticut, Connecticut, USA","institution_ids":["https://openalex.org/I140172145"]},{"raw_affiliation_string":"Computer Science and Engineering Department, University of Connecticut, USA","institution_ids":["https://openalex.org/I140172145"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5056208648"],"corresponding_institution_ids":["https://openalex.org/I140172145"],"apc_list":null,"apc_paid":null,"fwci":0.4034,"has_fulltext":false,"cited_by_count":3,"citation_normalized_percentile":{"value":0.62126079,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":96},"biblio":{"volume":"21","issue":null,"first_page":"1","last_page":"6"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9998999834060669,"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/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9998999834060669,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9995999932289124,"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/T10887","display_name":"Bioinformatics and Genomic Networks","score":0.992900013923645,"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/metabolomics","display_name":"Metabolomics","score":0.8715747594833374},{"id":"https://openalex.org/keywords/identification","display_name":"Identification (biology)","score":0.5735144019126892},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5666661262512207},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.5285167694091797},{"id":"https://openalex.org/keywords/metabolite","display_name":"Metabolite","score":0.520088791847229},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.501476526260376},{"id":"https://openalex.org/keywords/chemical-database","display_name":"Chemical database","score":0.42385903000831604},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.29101866483688354},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.2861146926879883},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.23865103721618652},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.16912305355072021}],"concepts":[{"id":"https://openalex.org/C21565614","wikidata":"https://www.wikidata.org/wiki/Q12149006","display_name":"Metabolomics","level":2,"score":0.8715747594833374},{"id":"https://openalex.org/C116834253","wikidata":"https://www.wikidata.org/wiki/Q2039217","display_name":"Identification (biology)","level":2,"score":0.5735144019126892},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5666661262512207},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5285167694091797},{"id":"https://openalex.org/C2777477808","wikidata":"https://www.wikidata.org/wiki/Q407595","display_name":"Metabolite","level":2,"score":0.520088791847229},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.501476526260376},{"id":"https://openalex.org/C203394866","wikidata":"https://www.wikidata.org/wiki/Q2881060","display_name":"Chemical database","level":2,"score":0.42385903000831604},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.29101866483688354},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.2861146926879883},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.23865103721618652},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.16912305355072021},{"id":"https://openalex.org/C59822182","wikidata":"https://www.wikidata.org/wiki/Q441","display_name":"Botany","level":1,"score":0.0}],"mesh":[],"locations_count":5,"locations":[{"id":"doi:10.1109/iccabs.2012.6182637","is_oa":false,"landing_page_url":"https://doi.org/10.1109/iccabs.2012.6182637","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"2012 IEEE 2nd International Conference on Computational Advances in Bio and medical Sciences (ICCABS)","raw_type":"proceedings-article"},{"id":"pmid:26448899","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/26448899","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":"IEEE ... International Conference on Computational Advances in Bio and Medical Sciences : [proceedings]. IEEE International Conference on Computational Advances in Bio and Medical Sciences","raw_type":null},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.990.4007","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.990.4007","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://dna.engr.uconn.edu/bibtexmngr/upload/Hal.12.pdf","raw_type":"text"},{"id":"pmh:oai:europepmc.org:3571974","is_oa":false,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4593623","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"},{"id":"pmh:oai:pubmedcentral.nih.gov:4593623","is_oa":true,"landing_page_url":null,"pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Text"}],"best_oa_location":{"id":"pmh:oai:pubmedcentral.nih.gov:4593623","is_oa":true,"landing_page_url":null,"pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Text"},"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"id":"https://openalex.org/F4320332299","display_name":"National Institute of Food and Agriculture","ror":"https://ror.org/05qx3fv49"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":24,"referenced_works":["https://openalex.org/W1538574688","https://openalex.org/W1970968670","https://openalex.org/W1972821149","https://openalex.org/W1975147762","https://openalex.org/W1988433903","https://openalex.org/W2002925793","https://openalex.org/W2012704983","https://openalex.org/W2021083597","https://openalex.org/W2023348930","https://openalex.org/W2025959158","https://openalex.org/W2035753075","https://openalex.org/W2060581674","https://openalex.org/W2061843861","https://openalex.org/W2075999343","https://openalex.org/W2088449942","https://openalex.org/W2098925708","https://openalex.org/W2101257438","https://openalex.org/W2127553917","https://openalex.org/W2140000393","https://openalex.org/W2143000571","https://openalex.org/W2151028167","https://openalex.org/W3152294306","https://openalex.org/W4211085285","https://openalex.org/W4298304654"],"related_works":["https://openalex.org/W2007646009","https://openalex.org/W2113710565","https://openalex.org/W2007897985","https://openalex.org/W2483024785","https://openalex.org/W2337831726","https://openalex.org/W2890957471","https://openalex.org/W2014737477","https://openalex.org/W2761032397","https://openalex.org/W3111798230","https://openalex.org/W2482268455"],"abstract_inverted_index":{"Metabolomics":[0],"is":[1,37],"a":[2,12,18,51,70,94,103],"rapidly":[3],"growing":[4],"field":[5],"studying":[6],"the":[7,32,38,76,85,123,128],"small-molecule":[8],"metabolite":[9],"profile":[10],"of":[11,31,40,54,84,106,122,127],"biological":[13],"organism.":[14],"Studying":[15],"metabolism":[16],"has":[17],"potential":[19],"to":[20,22,62,74,119],"contribute":[21],"biomedical":[23],"research":[24],"as":[25,27,43,90,130],"well":[26],"drug":[28],"discovery.":[29],"One":[30],"current":[33],"challenges":[34],"in":[35,59,93],"metabolomics":[36],"identification":[39],"unknown":[41,64,132],"metabolites":[42,58],"existing":[44],"chemical":[45],"databases":[46],"are":[47],"incomplete.":[48],"We":[49],"present":[50],"novel":[52],"way":[53],"utilizing":[55],"known":[56],"mammalian":[57,71,86,92,133],"an":[60],"effort":[61],"identify":[63],"ones.":[65],"The":[66,79,97,115],"system":[67,98,116],"relies":[68],"on":[69],"scaffolds":[72],"database":[73],"aid":[75],"classification":[77],"process.":[78],"results":[80],"show":[81],"that":[82],"96%":[83],"compounds":[87,129],"were":[88],"identified":[89],"truly":[91],"leave-one-out":[95],"experiment.":[96],"was":[99,117],"also":[100],"tested":[101],"with":[102],"random":[104],"set":[105],"synthetic":[107],"compounds,":[108],"downloaded":[109],"from":[110],"ChemBridge":[111],"and":[112],"ChemSynthesis":[113],"databases.":[114],"able":[118],"eliminate":[120],"54%":[121],"set,":[124],"leaving":[125],"46%":[126],"potentially":[131],"metabolites.":[134]},"counts_by_year":[{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":2}],"updated_date":"2026-04-04T16:13:02.066488","created_date":"2025-10-10T00:00:00"}