{"id":"https://openalex.org/W1989897839","doi":"https://doi.org/10.1021/ci60001a016","title":"A Comparison of the Performance of Some Similarity and Dissimilarity Measures in the Automatic Classification of Chemical Structures","display_name":"A Comparison of the Performance of Some Similarity and Dissimilarity Measures in the Automatic Classification of Chemical Structures","publication_year":1975,"publication_date":"1975-02-01","ids":{"openalex":"https://openalex.org/W1989897839","doi":"https://doi.org/10.1021/ci60001a016","mag":"1989897839","pmid":"https://pubmed.ncbi.nlm.nih.gov/1127038"},"language":"en","primary_location":{"id":"doi:10.1021/ci60001a016","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci60001a016","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/A5020938572","display_name":"Judith A. Bush","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Judith A. Bush","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":0.5547,"has_fulltext":false,"cited_by_count":53,"citation_normalized_percentile":{"value":0.6092087,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"15","issue":"1","first_page":"55","last_page":"58"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9803000092506409,"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":0.9803000092506409,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.7794278860092163},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.5422578454017639},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.5198676586151123},{"id":"https://openalex.org/keywords/chemical-similarity","display_name":"Chemical similarity","score":0.47660818696022034},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3960540294647217},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.35641494393348694},{"id":"https://openalex.org/keywords/structural-similarity","display_name":"Structural similarity","score":0.24691301584243774}],"concepts":[{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.7794278860092163},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.5422578454017639},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5198676586151123},{"id":"https://openalex.org/C24259465","wikidata":"https://www.wikidata.org/wiki/Q2272153","display_name":"Chemical similarity","level":3,"score":0.47660818696022034},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3960540294647217},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.35641494393348694},{"id":"https://openalex.org/C139489369","wikidata":"https://www.wikidata.org/wiki/Q770846","display_name":"Structural similarity","level":2,"score":0.24691301584243774},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000779","descriptor_name":"Anesthetics, Local","qualifier_ui":"Q000145","qualifier_name":"classification","is_major_topic":false},{"descriptor_ui":"D000779","descriptor_name":"Anesthetics, Local","qualifier_ui":"Q000145","qualifier_name":"classification","is_major_topic":false},{"descriptor_ui":"D000779","descriptor_name":"Anesthetics, Local","qualifier_ui":"Q000145","qualifier_name":"classification","is_major_topic":false},{"descriptor_ui":"D002621","descriptor_name":"Chemistry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D002621","descriptor_name":"Chemistry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D002621","descriptor_name":"Chemistry","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D002965","descriptor_name":"Classification","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D002965","descriptor_name":"Classification","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D002965","descriptor_name":"Classification","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003201","descriptor_name":"Computers","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003201","descriptor_name":"Computers","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003201","descriptor_name":"Computers","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D007256","descriptor_name":"Information Systems","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D007256","descriptor_name":"Information Systems","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D007256","descriptor_name":"Information Systems","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008433","descriptor_name":"Mathematics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008433","descriptor_name":"Mathematics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008433","descriptor_name":"Mathematics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008722","descriptor_name":"Methods","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008722","descriptor_name":"Methods","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008722","descriptor_name":"Methods","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008961","descriptor_name":"Models, Structural","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008961","descriptor_name":"Models, Structural","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008961","descriptor_name":"Models, Structural","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D010363","descriptor_name":"Pattern Recognition, Automated","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010363","descriptor_name":"Pattern Recognition, Automated","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010363","descriptor_name":"Pattern Recognition, Automated","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},{"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/ci60001a016","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci60001a016","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:1127038","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/1127038","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":[{"id":"https://openalex.org/F4320334626","display_name":"Medical Research Council","ror":"https://ror.org/03x94j517"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W2033914206","https://openalex.org/W2042327336","https://openalex.org/W4292296636","https://openalex.org/W1987966112","https://openalex.org/W2384995271","https://openalex.org/W2412446857","https://openalex.org/W2090768198","https://openalex.org/W1576126133","https://openalex.org/W4249871115","https://openalex.org/W22579956"],"abstract_inverted_index":{"A":[0],"group":[1],"of":[2,21,33,36],"39":[3],"structures":[4],"with":[5],"local":[6],"anesthetic":[7],"activity":[8],"has":[9,41],"been":[10,42],"classified":[11],"automatically":[12],"by":[13],"calculating":[14],"similarity":[15,37],"or":[16,66],"dissimilarity":[17,39],"coefficients":[18,40,52],"between":[19,47],"pairs":[20],"structure":[22,48],"diagrams":[23],"and":[24,38,49,53],"applying":[25],"cluster":[26],"analysis":[27],"to":[28],"the":[29,45],"results.":[30],"The":[31],"performance":[32],"a":[34,54],"number":[35],"compared":[43],"using":[44,63],"relationship":[46],"property.":[50],"Simple":[51],"distance":[55],"function":[56],"give":[57],"more":[58],"satisfactory":[59],"results":[60],"than":[61],"functions":[62],"probabilistic":[64],"weighting":[65],"standardized":[67],"distance.":[68]},"counts_by_year":[{"year":2022,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":2}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}