{"id":"https://openalex.org/W2044354648","doi":"https://doi.org/10.1021/ci010121y","title":"Exploring the Limits of Graph Invariant- and Spectrum-Based Discrimination of (Sub)structures","display_name":"Exploring the Limits of Graph Invariant- and Spectrum-Based Discrimination of (Sub)structures","publication_year":2002,"publication_date":"2002-04-12","ids":{"openalex":"https://openalex.org/W2044354648","doi":"https://doi.org/10.1021/ci010121y","mag":"2044354648","pmid":"https://pubmed.ncbi.nlm.nih.gov/12086526"},"language":"en","primary_location":{"id":"doi:10.1021/ci010121y","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci010121y","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/A5027430861","display_name":"Christoph R\u00fccker","orcid":"https://orcid.org/0000-0002-9287-3153"},"institutions":[{"id":"https://openalex.org/I54009628","display_name":"University of Bayreuth","ror":"https://ror.org/0234wmv40","country_code":"DE","type":"education","lineage":["https://openalex.org/I54009628"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Christoph R\u00fccker","raw_affiliation_strings":["Department of Mathematics, Universit\u00e4t Bayreuth, D-95440 Bayreuth, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Mathematics, Universit\u00e4t Bayreuth, D-95440 Bayreuth, Germany","institution_ids":["https://openalex.org/I54009628"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5019261801","display_name":"Gerta R\u00fccker","orcid":"https://orcid.org/0000-0002-2192-2560"},"institutions":[{"id":"https://openalex.org/I54009628","display_name":"University of Bayreuth","ror":"https://ror.org/0234wmv40","country_code":"DE","type":"education","lineage":["https://openalex.org/I54009628"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Gerta R\u00fccker","raw_affiliation_strings":["Department of Mathematics, Universit\u00e4t Bayreuth, D-95440 Bayreuth, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Mathematics, Universit\u00e4t Bayreuth, D-95440 Bayreuth, Germany","institution_ids":["https://openalex.org/I54009628"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5085032260","display_name":"Markus Meringer","orcid":"https://orcid.org/0000-0001-8526-2429"},"institutions":[{"id":"https://openalex.org/I54009628","display_name":"University of Bayreuth","ror":"https://ror.org/0234wmv40","country_code":"DE","type":"education","lineage":["https://openalex.org/I54009628"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Markus Meringer","raw_affiliation_strings":["Department of Mathematics, Universit\u00e4t Bayreuth, D-95440 Bayreuth, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Mathematics, Universit\u00e4t Bayreuth, D-95440 Bayreuth, Germany","institution_ids":["https://openalex.org/I54009628"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I54009628"],"apc_list":null,"apc_paid":null,"fwci":1.0381,"has_fulltext":false,"cited_by_count":11,"citation_normalized_percentile":{"value":0.75145307,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"42","issue":"3","first_page":"640","last_page":"650"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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":0.9998000264167786,"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/T11476","display_name":"Graph theory and applications","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/2608","display_name":"Geometry and Topology"},"field":{"id":"https://openalex.org/fields/26","display_name":"Mathematics"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T13297","display_name":"History and advancements in chemistry","score":0.9843999743461609,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/eigenvalues-and-eigenvectors","display_name":"Eigenvalues and eigenvectors","score":0.6734024882316589},{"id":"https://openalex.org/keywords/conjecture","display_name":"Conjecture","score":0.660409152507782},{"id":"https://openalex.org/keywords/invariant","display_name":"Invariant (physics)","score":0.5661450028419495},{"id":"https://openalex.org/keywords/directed-acyclic-graph","display_name":"Directed acyclic graph","score":0.5355678796768188},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.517741858959198},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.4936255216598511},{"id":"https://openalex.org/keywords/substructure","display_name":"Substructure","score":0.45591768622398376},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.44544070959091187},{"id":"https://openalex.org/keywords/graph-theory","display_name":"Graph theory","score":0.4261060953140259},{"id":"https://openalex.org/keywords/computer-program","display_name":"Computer program","score":0.42559194564819336},{"id":"https://openalex.org/keywords/topological-index","display_name":"Topological index","score":0.41218143701553345},{"id":"https://openalex.org/keywords/discrete-mathematics","display_name":"Discrete mathematics","score":0.34306830167770386},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.26876145601272583},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.13840508460998535},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.10244730114936829}],"concepts":[{"id":"https://openalex.org/C158693339","wikidata":"https://www.wikidata.org/wiki/Q190524","display_name":"Eigenvalues and eigenvectors","level":2,"score":0.6734024882316589},{"id":"https://openalex.org/C2780990831","wikidata":"https://www.wikidata.org/wiki/Q319141","display_name":"Conjecture","level":2,"score":0.660409152507782},{"id":"https://openalex.org/C190470478","wikidata":"https://www.wikidata.org/wiki/Q2370229","display_name":"Invariant (physics)","level":2,"score":0.5661450028419495},{"id":"https://openalex.org/C74197172","wikidata":"https://www.wikidata.org/wiki/Q1195339","display_name":"Directed acyclic graph","level":2,"score":0.5355678796768188},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.517741858959198},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.4936255216598511},{"id":"https://openalex.org/C99679407","wikidata":"https://www.wikidata.org/wiki/Q56761637","display_name":"Substructure","level":2,"score":0.45591768622398376},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.44544070959091187},{"id":"https://openalex.org/C88230418","wikidata":"https://www.wikidata.org/wiki/Q131476","display_name":"Graph theory","level":2,"score":0.4261060953140259},{"id":"https://openalex.org/C2777362769","wikidata":"https://www.wikidata.org/wiki/Q40056","display_name":"Computer program","level":2,"score":0.42559194564819336},{"id":"https://openalex.org/C159867001","wikidata":"https://www.wikidata.org/wiki/Q904942","display_name":"Topological index","level":2,"score":0.41218143701553345},{"id":"https://openalex.org/C118615104","wikidata":"https://www.wikidata.org/wiki/Q121416","display_name":"Discrete mathematics","level":1,"score":0.34306830167770386},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.26876145601272583},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.13840508460998535},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.10244730114936829},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C37914503","wikidata":"https://www.wikidata.org/wiki/Q156495","display_name":"Mathematical physics","level":1,"score":0.0},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0},{"id":"https://openalex.org/C66938386","wikidata":"https://www.wikidata.org/wiki/Q633538","display_name":"Structural engineering","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1021/ci010121y","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci010121y","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:12086526","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/12086526","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},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.67.8615","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.67.8615","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://ftp.mathe2.uni-bayreuth.de/markus/pdf/pub/LimitsGraphInvJCICS.pdf","raw_type":"text"},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.7.1620","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.7.1620","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"ftp://ftp.mathe2.uni-bayreuth.de/meringer/pdf/LimitsGraphInvJCICS.pdf","raw_type":"text"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.6100000143051147,"display_name":"Peace, Justice and strong institutions","id":"https://metadata.un.org/sdg/16"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":24,"referenced_works":["https://openalex.org/W168459216","https://openalex.org/W173271850","https://openalex.org/W1559146381","https://openalex.org/W1608618407","https://openalex.org/W2004324131","https://openalex.org/W2004632758","https://openalex.org/W2020603915","https://openalex.org/W2021733867","https://openalex.org/W2025375504","https://openalex.org/W2039054811","https://openalex.org/W2039369430","https://openalex.org/W2046072395","https://openalex.org/W2055402944","https://openalex.org/W2055544924","https://openalex.org/W2063143690","https://openalex.org/W2075717198","https://openalex.org/W2090496653","https://openalex.org/W2100148914","https://openalex.org/W2109257664","https://openalex.org/W2123151743","https://openalex.org/W2134473756","https://openalex.org/W2181072414","https://openalex.org/W4213018468","https://openalex.org/W4388319774"],"related_works":["https://openalex.org/W3167749775","https://openalex.org/W2996166442","https://openalex.org/W3011963769","https://openalex.org/W3112147996","https://openalex.org/W4384827349","https://openalex.org/W1755416306","https://openalex.org/W2594823879","https://openalex.org/W2599751583","https://openalex.org/W2780100276","https://openalex.org/W3017987646"],"abstract_inverted_index":{"The":[0],"limits":[1,146],"of":[2,13,28,51,65,70,103,118,135,152],"a":[3,14],"recently":[4],"proposed":[5],"computer":[6,90,172],"method":[7],"for":[8,149,207],"finding":[9,185],"all":[10,119],"distinct":[11],"substructures":[12,109,122,153],"chemical":[15],"structure":[16],"are":[17,56,147,164,198],"systematically":[18],"explored":[19],"within":[20,100],"comprehensive":[21],"graph":[22,75],"samples":[23],"which":[24],"serve":[25],"as":[26,68],"supersets":[27],"the":[29,79,89,101,139,150,159,171,186,203],"graphs":[30,53],"corresponding":[31],"to":[32,38,45,111,124,191,200],"saturated":[33,107,187],"hydrocarbons,":[34],"both":[35],"acyclic":[36,120],"(up":[37,44],"n":[39,46,112,125],"=":[40,47,113,126],"20)":[41],"and":[42,54,74,95,117,162,193],"(poly)cyclic":[43],"10).":[48],"Several":[49],"pairs":[50],"smallest":[52],"compounds":[55],"identified":[57],"that":[58,88,154,170,202],"cannot":[59],"be":[60,86,156,175],"distinguished":[61],"using":[62,93],"selected":[63],"combinations":[64,69],"invariants":[66],"such":[67],"Balaban's":[71],"index":[72],"J":[73,94],"matrix":[76],"eigenvalues.":[77],"As":[78,190],"most":[80],"important":[81],"result,":[82],"it":[83,130],"can":[84,174],"now":[85],"stated":[87],"program":[91,173],"NIMSG,":[92],"distance":[96],"eigenvalues,":[97],"is":[98,182,209],"safe":[99,143],"domain":[102],"mono-":[104],"through":[105],"tetracyclic":[106],"hydrocarbon":[108,188],"up":[110,123],"10":[114],"(oligocyclic":[115],"decanes)":[116],"alkane":[121],"19":[127],"(nonadecanes),":[128],"i.e.,":[129],"will":[131],"not":[132],"miss":[133],"any":[134],"these":[136,163],"substructures.":[137,189],"For":[138],"regions":[140],"surrounding":[141],"this":[142],"domain,":[144],"upper":[145],"found":[148],"numbers":[151],"may":[155],"lost":[157],"in":[158,178,184],"worst":[160],"case,":[161],"low.":[165],"This":[166],"taken":[167],"together":[168],"means":[169],"reasonably":[176],"employed":[177],"chemistry":[179],"whenever":[180],"one":[181],"interested":[183],"unsaturated":[192],"heteroatom":[194],"containing":[195],"substructures,":[196],"there":[197],"reasons":[199],"conjecture":[201],"method's":[204],"resolving":[205],"power":[206],"them":[208],"similar.":[210]},"counts_by_year":[{"year":2022,"cited_by_count":1},{"year":2013,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}