{"id":"https://openalex.org/W2096729078","doi":"https://doi.org/10.1021/ci9800211","title":"Chemical Similarity Searching","display_name":"Chemical Similarity Searching","publication_year":1998,"publication_date":"1998-07-21","ids":{"openalex":"https://openalex.org/W2096729078","doi":"https://doi.org/10.1021/ci9800211","mag":"2096729078"},"language":"en","primary_location":{"id":"doi:10.1021/ci9800211","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci9800211","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"],"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/A5102885255","display_name":"Peter Willett","orcid":"https://orcid.org/0000-0003-4591-7173"},"institutions":[{"id":"https://openalex.org/I91136226","display_name":"University of Sheffield","ror":"https://ror.org/05krs5044","country_code":"GB","type":"education","lineage":["https://openalex.org/I91136226"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Peter Willett","raw_affiliation_strings":["Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Sheffield S10 2TN, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Krebs Institute for Biomolecular Research and Department of Information Studies, University of Sheffield, Sheffield S10 2TN, U.K","institution_ids":["https://openalex.org/I91136226"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5030559640","display_name":"John M. Barnard","orcid":null},"institutions":[{"id":"https://openalex.org/I69886205","display_name":"Barnardo's","ror":"https://ror.org/02zjnfj90","country_code":"GB","type":"nonprofit","lineage":["https://openalex.org/I69886205"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"John M. Barnard","raw_affiliation_strings":["Barnard Chemical Information, 46 Uppergate Road, Sheffield S6 6BX, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Barnard Chemical Information, 46 Uppergate Road, Sheffield S6 6BX, U.K","institution_ids":["https://openalex.org/I69886205"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5108357779","display_name":"Geoffrey M. Downs","orcid":null},"institutions":[{"id":"https://openalex.org/I69886205","display_name":"Barnardo's","ror":"https://ror.org/02zjnfj90","country_code":"GB","type":"nonprofit","lineage":["https://openalex.org/I69886205"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Geoffrey M. Downs","raw_affiliation_strings":["Barnard Chemical Information, 46 Uppergate Road, Sheffield S6 6BX, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Barnard Chemical Information, 46 Uppergate Road, Sheffield S6 6BX, U.K","institution_ids":["https://openalex.org/I69886205"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5102885255"],"corresponding_institution_ids":["https://openalex.org/I91136226"],"apc_list":null,"apc_paid":null,"fwci":35.192,"has_fulltext":false,"cited_by_count":1774,"citation_normalized_percentile":{"value":0.99869486,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"38","issue":"6","first_page":"983","last_page":"996"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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":0.9998999834060669,"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9937999844551086,"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":0.9815999865531921,"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/similarity","display_name":"Similarity (geometry)","score":0.8569618463516235},{"id":"https://openalex.org/keywords/similarity-measure","display_name":"Similarity measure","score":0.5867217183113098},{"id":"https://openalex.org/keywords/substructure","display_name":"Substructure","score":0.571505069732666},{"id":"https://openalex.org/keywords/measure","display_name":"Measure (data warehouse)","score":0.5624969005584717},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5506941676139832},{"id":"https://openalex.org/keywords/structural-similarity","display_name":"Structural similarity","score":0.4603528678417206},{"id":"https://openalex.org/keywords/chemical-similarity","display_name":"Chemical similarity","score":0.4554824233055115},{"id":"https://openalex.org/keywords/information-retrieval","display_name":"Information retrieval","score":0.43755054473876953},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.4143613874912262},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.2786841094493866},{"id":"https://openalex.org/keywords/image","display_name":"Image (mathematics)","score":0.06800451874732971},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.057662010192871094}],"concepts":[{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.8569618463516235},{"id":"https://openalex.org/C2776517306","wikidata":"https://www.wikidata.org/wiki/Q29017317","display_name":"Similarity measure","level":2,"score":0.5867217183113098},{"id":"https://openalex.org/C99679407","wikidata":"https://www.wikidata.org/wiki/Q56761637","display_name":"Substructure","level":2,"score":0.571505069732666},{"id":"https://openalex.org/C2780009758","wikidata":"https://www.wikidata.org/wiki/Q6804172","display_name":"Measure (data warehouse)","level":2,"score":0.5624969005584717},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5506941676139832},{"id":"https://openalex.org/C139489369","wikidata":"https://www.wikidata.org/wiki/Q770846","display_name":"Structural similarity","level":2,"score":0.4603528678417206},{"id":"https://openalex.org/C24259465","wikidata":"https://www.wikidata.org/wiki/Q2272153","display_name":"Chemical similarity","level":3,"score":0.4554824233055115},{"id":"https://openalex.org/C23123220","wikidata":"https://www.wikidata.org/wiki/Q816826","display_name":"Information retrieval","level":1,"score":0.43755054473876953},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.4143613874912262},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.2786841094493866},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.06800451874732971},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.057662010192871094},{"id":"https://openalex.org/C66938386","wikidata":"https://www.wikidata.org/wiki/Q633538","display_name":"Structural engineering","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/ci9800211","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci9800211","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":"pmh:oai:CiteSeerX.psu:10.1.1.453.1788","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.453.1788","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://www.cust.edu.tw/mathmet/qsar_ref/Willett_1998.pdf","raw_type":"text"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320334629","display_name":"Biotechnology and Biological Sciences Research Council","ror":"https://ror.org/00cwqg982"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":96,"referenced_works":["https://openalex.org/W22579956","https://openalex.org/W632553111","https://openalex.org/W1488279396","https://openalex.org/W1538011504","https://openalex.org/W1575210522","https://openalex.org/W1581848649","https://openalex.org/W1605923270","https://openalex.org/W1625935131","https://openalex.org/W1762794320","https://openalex.org/W1963717906","https://openalex.org/W1963790256","https://openalex.org/W1966166469","https://openalex.org/W1967252833","https://openalex.org/W1968379359","https://openalex.org/W1968965299","https://openalex.org/W1969130197","https://openalex.org/W1970936511","https://openalex.org/W1972277941","https://openalex.org/W1973826313","https://openalex.org/W1974147585","https://openalex.org/W1974201845","https://openalex.org/W1976304644","https://openalex.org/W1976451754","https://openalex.org/W1977503005","https://openalex.org/W1978184203","https://openalex.org/W1978811796","https://openalex.org/W1982176049","https://openalex.org/W1982957173","https://openalex.org/W1985067238","https://openalex.org/W1985953075","https://openalex.org/W1987027966","https://openalex.org/W1989897839","https://openalex.org/W1998336576","https://openalex.org/W2000376564","https://openalex.org/W2005685204","https://openalex.org/W2006569276","https://openalex.org/W2008734993","https://openalex.org/W2010857114","https://openalex.org/W2012132740","https://openalex.org/W2013313091","https://openalex.org/W2014996787","https://openalex.org/W2015422283","https://openalex.org/W2016381774","https://openalex.org/W2016979469","https://openalex.org/W2021748110","https://openalex.org/W2022116853","https://openalex.org/W2022701930","https://openalex.org/W2026800167","https://openalex.org/W2026909852","https://openalex.org/W2026910177","https://openalex.org/W2031159640","https://openalex.org/W2032726880","https://openalex.org/W2033844351","https://openalex.org/W2034411740","https://openalex.org/W2039322865","https://openalex.org/W2039846678","https://openalex.org/W2050456292","https://openalex.org/W2051802332","https://openalex.org/W2052906698","https://openalex.org/W2054578947","https://openalex.org/W2054763351","https://openalex.org/W2056177030","https://openalex.org/W2059699051","https://openalex.org/W2059864723","https://openalex.org/W2059975159","https://openalex.org/W2063060349","https://openalex.org/W2065323382","https://openalex.org/W2067093847","https://openalex.org/W2067455153","https://openalex.org/W2068182398","https://openalex.org/W2069530087","https://openalex.org/W2075917770","https://openalex.org/W2077526929","https://openalex.org/W2077583250","https://openalex.org/W2078882389","https://openalex.org/W2080227273","https://openalex.org/W2081050523","https://openalex.org/W2089108696","https://openalex.org/W2093451114","https://openalex.org/W2093656309","https://openalex.org/W2095569373","https://openalex.org/W2103380886","https://openalex.org/W2109517788","https://openalex.org/W2114779636","https://openalex.org/W2118942683","https://openalex.org/W2152488335","https://openalex.org/W2471648104","https://openalex.org/W2502929408","https://openalex.org/W2522646202","https://openalex.org/W2560320127","https://openalex.org/W2765744537","https://openalex.org/W2950644019","https://openalex.org/W2964483208","https://openalex.org/W2995395573","https://openalex.org/W3147295069","https://openalex.org/W4232366834"],"related_works":["https://openalex.org/W2319693127","https://openalex.org/W2474567666","https://openalex.org/W2072263576","https://openalex.org/W2790658443","https://openalex.org/W1940044583","https://openalex.org/W4292296636","https://openalex.org/W2090768198","https://openalex.org/W1996722392","https://openalex.org/W2042007894","https://openalex.org/W22579956"],"abstract_inverted_index":{"This":[0],"paper":[1],"reviews":[2],"the":[3,15,23,31,52,59,66,76],"use":[4],"of":[5,17,34,51,55,68,73,95,108],"similarity":[6,18,57,91,96,115],"searching":[7,41],"in":[8,89],"chemical":[9,42],"databases.":[10,44],"It":[11],"begins":[12],"by":[13],"introducing":[14],"concept":[16],"searching,":[19,27],"differentiating":[20],"it":[21],"from":[22],"more":[24],"common":[25],"substructure":[26],"and":[28,75,104],"then":[29,99],"discusses":[30],"current":[32,102],"generation":[33],"fragment-based":[35],"measures":[36],"that":[37,61,79,85,111],"are":[38,80,86,98,106,112],"used":[39,63,81],"for":[40],"structure":[43],"The":[45],"next":[46],"sections":[47],"focus":[48],"upon":[49],"two":[50],"principal":[53],"characteristics":[54],"a":[56,90],"measure:":[58],"coefficient":[60],"is":[62],"to":[64,82,114],"quantify":[65],"degree":[67],"structural":[69,77],"resemblance":[70],"between":[71],"pairs":[72],"molecules":[74,84],"representations":[78],"characterize":[83],"being":[87],"compared":[88,100],"calculation.":[92],"New":[93],"types":[94],"measure":[97],"with":[101],"approaches,":[103],"examples":[105],"given":[107],"several":[109],"applications":[110],"related":[113],"searching.":[116],"1.":[117]},"counts_by_year":[{"year":2026,"cited_by_count":16},{"year":2025,"cited_by_count":41},{"year":2024,"cited_by_count":66},{"year":2023,"cited_by_count":64},{"year":2022,"cited_by_count":67},{"year":2021,"cited_by_count":60},{"year":2020,"cited_by_count":89},{"year":2019,"cited_by_count":62},{"year":2018,"cited_by_count":74},{"year":2017,"cited_by_count":74},{"year":2016,"cited_by_count":61},{"year":2015,"cited_by_count":71},{"year":2014,"cited_by_count":67},{"year":2013,"cited_by_count":90},{"year":2012,"cited_by_count":83}],"updated_date":"2026-06-06T09:05:17.133730","created_date":"2025-10-10T00:00:00"}
