{"id":"https://openalex.org/W2002240861","doi":"https://doi.org/10.1021/ci60011a012","title":"A Substructural Analysis Method for Structure-Activity Correlation of Heterocyclic Compounds Using Wiswesser Line Notation","display_name":"A Substructural Analysis Method for Structure-Activity Correlation of Heterocyclic Compounds Using Wiswesser Line Notation","publication_year":1977,"publication_date":"1977-08-01","ids":{"openalex":"https://openalex.org/W2002240861","doi":"https://doi.org/10.1021/ci60011a012","mag":"2002240861","pmid":"https://pubmed.ncbi.nlm.nih.gov/893569"},"language":"en","primary_location":{"id":"doi:10.1021/ci60011a012","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci60011a012","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/A5037625173","display_name":"George W. Adamson","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"George W. Adamson","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5069220898","display_name":"David Bawden","orcid":"https://orcid.org/0000-0002-0478-6456"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"David Bawden","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":7,"citation_normalized_percentile":{"value":0.04300436,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":94},"biblio":{"volume":"17","issue":"3","first_page":"164","last_page":"171"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12191","display_name":"Chemical Reaction Mechanisms","score":0.988099992275238,"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/T12191","display_name":"Chemical Reaction Mechanisms","score":0.988099992275238,"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/T11746","display_name":"Inorganic and Organometallic Chemistry","score":0.9801999926567078,"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/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9764000177383423,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/icon","display_name":"Icon","score":0.6774587631225586},{"id":"https://openalex.org/keywords/citation","display_name":"Citation","score":0.609340488910675},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5856274962425232},{"id":"https://openalex.org/keywords/information-retrieval","display_name":"Information retrieval","score":0.4917135536670685},{"id":"https://openalex.org/keywords/line","display_name":"Line (geometry)","score":0.4533289670944214},{"id":"https://openalex.org/keywords/notation","display_name":"Notation","score":0.44214552640914917},{"id":"https://openalex.org/keywords/social-media","display_name":"Social media","score":0.43868255615234375},{"id":"https://openalex.org/keywords/correlation","display_name":"Correlation","score":0.43287771940231323},{"id":"https://openalex.org/keywords/library-science","display_name":"Library science","score":0.28053534030914307},{"id":"https://openalex.org/keywords/world-wide-web","display_name":"World Wide Web","score":0.2388606071472168},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.1653614342212677},{"id":"https://openalex.org/keywords/arithmetic","display_name":"Arithmetic","score":0.08625906705856323},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.06145724654197693}],"concepts":[{"id":"https://openalex.org/C2778447006","wikidata":"https://www.wikidata.org/wiki/Q1156474","display_name":"Icon","level":2,"score":0.6774587631225586},{"id":"https://openalex.org/C2778805511","wikidata":"https://www.wikidata.org/wiki/Q1713","display_name":"Citation","level":2,"score":0.609340488910675},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5856274962425232},{"id":"https://openalex.org/C23123220","wikidata":"https://www.wikidata.org/wiki/Q816826","display_name":"Information retrieval","level":1,"score":0.4917135536670685},{"id":"https://openalex.org/C198352243","wikidata":"https://www.wikidata.org/wiki/Q37105","display_name":"Line (geometry)","level":2,"score":0.4533289670944214},{"id":"https://openalex.org/C45357846","wikidata":"https://www.wikidata.org/wiki/Q2001982","display_name":"Notation","level":2,"score":0.44214552640914917},{"id":"https://openalex.org/C518677369","wikidata":"https://www.wikidata.org/wiki/Q202833","display_name":"Social media","level":2,"score":0.43868255615234375},{"id":"https://openalex.org/C117220453","wikidata":"https://www.wikidata.org/wiki/Q5172842","display_name":"Correlation","level":2,"score":0.43287771940231323},{"id":"https://openalex.org/C161191863","wikidata":"https://www.wikidata.org/wiki/Q199655","display_name":"Library science","level":1,"score":0.28053534030914307},{"id":"https://openalex.org/C136764020","wikidata":"https://www.wikidata.org/wiki/Q466","display_name":"World Wide Web","level":1,"score":0.2388606071472168},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.1653614342212677},{"id":"https://openalex.org/C94375191","wikidata":"https://www.wikidata.org/wiki/Q11205","display_name":"Arithmetic","level":1,"score":0.08625906705856323},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.06145724654197693},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D002621","descriptor_name":"Chemistry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002621","descriptor_name":"Chemistry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002621","descriptor_name":"Chemistry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003201","descriptor_name":"Computers","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003201","descriptor_name":"Computers","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003201","descriptor_name":"Computers","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006571","descriptor_name":"Heterocyclic Compounds","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D006571","descriptor_name":"Heterocyclic Compounds","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D006571","descriptor_name":"Heterocyclic Compounds","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D007700","descriptor_name":"Kinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007700","descriptor_name":"Kinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007700","descriptor_name":"Kinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011725","descriptor_name":"Pyridines","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D011725","descriptor_name":"Pyridines","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D011725","descriptor_name":"Pyridines","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D011743","descriptor_name":"Pyrimidines","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D011743","descriptor_name":"Pyrimidines","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D011743","descriptor_name":"Pyrimidines","qualifier_ui":"Q000494","qualifier_name":"pharmacology","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":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055598","descriptor_name":"Chemical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055598","descriptor_name":"Chemical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055598","descriptor_name":"Chemical Phenomena","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci60011a012","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci60011a012","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:893569","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/893569","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":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W2748952813","https://openalex.org/W3175319091","https://openalex.org/W2056060060","https://openalex.org/W1504514227","https://openalex.org/W2076882245","https://openalex.org/W220677501","https://openalex.org/W2175435306","https://openalex.org/W4360922125","https://openalex.org/W2981902742","https://openalex.org/W4207071872"],"abstract_inverted_index":{"A":[0],"method":[1,69],"of":[2,8,20,24,41,44,53,55,76,83,106],"substructural":[3],"analysis":[4],"for":[5,51,61],"structure-property":[6,98],"correlation":[7],"data":[9],"sets":[10,40,52,63],"including":[11,80],"heterocyclic":[12],"structures":[13],"is":[14,70],"described.":[15],"Structural":[16,38],"features":[17],"allowing":[18],"representation":[19],"occurrence":[21],"and":[22,28,100],"position":[23],"heteroatoms,":[25],"ring":[26,58,66,86],"fusions,":[27],"substituents":[29],"are":[30],"derived":[31],"automatically":[32,94],"from":[33],"Wiswesser":[34],"Line":[35],"Notation":[36],"representations.":[37],"feature":[39],"varying":[42],"degrees":[43],"complexity":[45],"may":[46],"be":[47,91],"derived,":[48],"suitable":[49],"either":[50],"derivatives":[54,82],"a":[56,103],"single":[57],"system":[59],"or":[60],"mixed":[62],"containing":[64],"several":[65],"systems.":[67,87],"The":[68,88],"evaluated":[71],"by":[72],"correlating":[73],"pKa":[74],"values":[75],"169":[77],"nitrogen":[78],"heterocycles,":[79],"multisubstituted":[81],"11":[84],"different":[85],"technique":[89],"could":[90],"carried":[92],"out":[93],"with":[95],"large":[96],"machine-readable":[97],"files":[99],"applied":[101],"to":[102],"wide":[104],"variety":[105],"properties.":[107]},"counts_by_year":[{"year":2024,"cited_by_count":1}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}
