{"id":"https://openalex.org/W2014996787","doi":"https://doi.org/10.1021/ci9604605","title":"Four Association Coefficients for Relating Molecular Similarity Measures","display_name":"Four Association Coefficients for Relating Molecular Similarity Measures","publication_year":1996,"publication_date":"1996-01-01","ids":{"openalex":"https://openalex.org/W2014996787","doi":"https://doi.org/10.1021/ci9604605","mag":"2014996787"},"language":"en","primary_location":{"id":"doi:10.1021/ci9604605","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci9604605","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/A5112624658","display_name":"Cheng Cheng","orcid":"https://orcid.org/0009-0007-4697-6972"},"institutions":[{"id":"https://openalex.org/I83925599","display_name":"W.E. Upjohn Institute for Employment Research","ror":"https://ror.org/00kqye711","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I83925599"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Cheng","raw_affiliation_strings":["Pharmacia & Upjohn, Inc., Kalamazoo, Michigan 49007-4940"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Pharmacia & Upjohn, Inc., Kalamazoo, Michigan 49007-4940","institution_ids":["https://openalex.org/I83925599"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055069582","display_name":"Gerald M. Maggiora","orcid":"https://orcid.org/0000-0002-1839-2650"},"institutions":[{"id":"https://openalex.org/I83925599","display_name":"W.E. Upjohn Institute for Employment Research","ror":"https://ror.org/00kqye711","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I83925599"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Gerald Maggiora","raw_affiliation_strings":["Pharmacia & Upjohn, Inc., Kalamazoo, Michigan 49007-4940"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Pharmacia & Upjohn, Inc., Kalamazoo, Michigan 49007-4940","institution_ids":["https://openalex.org/I83925599"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021106800","display_name":"Michael S. Lajiness","orcid":"https://orcid.org/0000-0002-6813-1512"},"institutions":[{"id":"https://openalex.org/I83925599","display_name":"W.E. Upjohn Institute for Employment Research","ror":"https://ror.org/00kqye711","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I83925599"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Michael Lajiness","raw_affiliation_strings":["Pharmacia & Upjohn, Inc., Kalamazoo, Michigan 49007-4940"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Pharmacia & Upjohn, Inc., Kalamazoo, Michigan 49007-4940","institution_ids":["https://openalex.org/I83925599"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5022283101","display_name":"Mark A. Johnson","orcid":"https://orcid.org/0000-0002-1492-6993"},"institutions":[{"id":"https://openalex.org/I83925599","display_name":"W.E. Upjohn Institute for Employment Research","ror":"https://ror.org/00kqye711","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I83925599"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Mark Johnson","raw_affiliation_strings":["Pharmacia & Upjohn, Inc., Kalamazoo, Michigan 49007-4940"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Pharmacia & Upjohn, Inc., Kalamazoo, Michigan 49007-4940","institution_ids":["https://openalex.org/I83925599"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":5.1681,"has_fulltext":false,"cited_by_count":36,"citation_normalized_percentile":{"value":0.95582149,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"36","issue":"4","first_page":"909","last_page":"915"},"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/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9653000235557556,"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/T11476","display_name":"Graph theory and applications","score":0.9556000232696533,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.921654462814331},{"id":"https://openalex.org/keywords/correlation-coefficient","display_name":"Correlation coefficient","score":0.6579549312591553},{"id":"https://openalex.org/keywords/association","display_name":"Association (psychology)","score":0.6284670829772949},{"id":"https://openalex.org/keywords/correlation","display_name":"Correlation","score":0.6217340230941772},{"id":"https://openalex.org/keywords/genetic-similarity","display_name":"Genetic similarity","score":0.5511844754219055},{"id":"https://openalex.org/keywords/pearson-product-moment-correlation-coefficient","display_name":"Pearson product-moment correlation coefficient","score":0.5432471036911011},{"id":"https://openalex.org/keywords/property","display_name":"Property (philosophy)","score":0.5025937557220459},{"id":"https://openalex.org/keywords/nearest-neighbor-search","display_name":"Nearest neighbor search","score":0.4797212481498718},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.47580772638320923},{"id":"https://openalex.org/keywords/k-nearest-neighbors-algorithm","display_name":"k-nearest neighbors algorithm","score":0.46526268124580383},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.4424428939819336},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.43624699115753174},{"id":"https://openalex.org/keywords/similitude","display_name":"Similitude","score":0.43296998739242554},{"id":"https://openalex.org/keywords/structural-similarity","display_name":"Structural similarity","score":0.43103283643722534},{"id":"https://openalex.org/keywords/series","display_name":"Series (stratigraphy)","score":0.41423481702804565},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.4006692171096802},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.28343164920806885},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.17822590470314026},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.11975383758544922},{"id":"https://openalex.org/keywords/psychology","display_name":"Psychology","score":0.11510461568832397}],"concepts":[{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.921654462814331},{"id":"https://openalex.org/C2780092901","wikidata":"https://www.wikidata.org/wiki/Q3433612","display_name":"Correlation coefficient","level":2,"score":0.6579549312591553},{"id":"https://openalex.org/C142853389","wikidata":"https://www.wikidata.org/wiki/Q744778","display_name":"Association (psychology)","level":2,"score":0.6284670829772949},{"id":"https://openalex.org/C117220453","wikidata":"https://www.wikidata.org/wiki/Q5172842","display_name":"Correlation","level":2,"score":0.6217340230941772},{"id":"https://openalex.org/C2992929089","wikidata":"https://www.wikidata.org/wiki/Q748695","display_name":"Genetic similarity","level":4,"score":0.5511844754219055},{"id":"https://openalex.org/C55078378","wikidata":"https://www.wikidata.org/wiki/Q1136628","display_name":"Pearson product-moment correlation coefficient","level":2,"score":0.5432471036911011},{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.5025937557220459},{"id":"https://openalex.org/C116738811","wikidata":"https://www.wikidata.org/wiki/Q608751","display_name":"Nearest neighbor search","level":2,"score":0.4797212481498718},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.47580772638320923},{"id":"https://openalex.org/C113238511","wikidata":"https://www.wikidata.org/wiki/Q1071612","display_name":"k-nearest neighbors algorithm","level":2,"score":0.46526268124580383},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.4424428939819336},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.43624699115753174},{"id":"https://openalex.org/C143271835","wikidata":"https://www.wikidata.org/wiki/Q254515","display_name":"Similitude","level":2,"score":0.43296998739242554},{"id":"https://openalex.org/C139489369","wikidata":"https://www.wikidata.org/wiki/Q770846","display_name":"Structural similarity","level":2,"score":0.43103283643722534},{"id":"https://openalex.org/C143724316","wikidata":"https://www.wikidata.org/wiki/Q312468","display_name":"Series (stratigraphy)","level":2,"score":0.41423481702804565},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.4006692171096802},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.28343164920806885},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.17822590470314026},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.11975383758544922},{"id":"https://openalex.org/C15744967","wikidata":"https://www.wikidata.org/wiki/Q9418","display_name":"Psychology","level":0,"score":0.11510461568832397},{"id":"https://openalex.org/C2908647359","wikidata":"https://www.wikidata.org/wiki/Q2625603","display_name":"Population","level":2,"score":0.0},{"id":"https://openalex.org/C99454951","wikidata":"https://www.wikidata.org/wiki/Q932068","display_name":"Environmental health","level":1,"score":0.0},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.0},{"id":"https://openalex.org/C542102704","wikidata":"https://www.wikidata.org/wiki/Q183257","display_name":"Psychotherapist","level":1,"score":0.0},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C81977670","wikidata":"https://www.wikidata.org/wiki/Q585259","display_name":"Genetic diversity","level":3,"score":0.0},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/ci9604605","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci9604605","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"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/10","display_name":"Reduced inequalities","score":0.6600000262260437}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":13,"referenced_works":["https://openalex.org/W605004440","https://openalex.org/W1963790256","https://openalex.org/W1970936511","https://openalex.org/W1981953390","https://openalex.org/W2031159640","https://openalex.org/W2032923748","https://openalex.org/W2034411740","https://openalex.org/W2050615111","https://openalex.org/W2312704740","https://openalex.org/W3147295069","https://openalex.org/W3158913617","https://openalex.org/W4238422582","https://openalex.org/W4256690708"],"related_works":["https://openalex.org/W2323025356","https://openalex.org/W2342977227","https://openalex.org/W3033216323","https://openalex.org/W4376875328","https://openalex.org/W2227662128","https://openalex.org/W3107710733","https://openalex.org/W1993584418","https://openalex.org/W2802349803","https://openalex.org/W2050353160","https://openalex.org/W2167760422"],"abstract_inverted_index":{"Four":[0],"association":[1],"coefficients":[2,21,58,149],"are":[3,181],"defined":[4],"for":[5,140],"assessing":[6,25],"the":[7,26,45,48,61,69,100,119,132,155,176],"relatedness":[8,27,156],"between":[9],"an":[10],"arbitrary":[11],"pair":[12],"of":[13,19,28,50,122,143,145,154,157,166],"molecular":[14,30,159],"similarity":[15,31,63,71,160,167],"measures.":[16],"The":[17,53,93,125],"utility":[18],"these":[20],"is":[22],"illustrated":[23],"by":[24],"two":[29,62,70,101,133,158],"measures":[32,64,72,102,161],"in":[33,118,178],"use":[34],"at":[35],"Pharmacia":[36],"&":[37],"Upjohn,":[38],"one":[39,82],"based":[40,162],"on":[41,47,163],"topological":[42],"indices":[43],"and":[44,56,172],"other":[46],"occurence":[49],"structural":[51],"fragments.":[52],"high":[54],"coaggregation":[55],"discrimination":[57],"imply":[59],"that":[60,99,131],"preserve":[65],"neighborhood":[66],"relationships.":[67],"Consequently,":[68],"should":[73],"perform":[74,136],"comparably":[75],"with":[76,109,169],"respect":[77],"to":[78,105,111,116],"property":[79],"prediction":[80],"if":[81],"used":[83,139],"a":[84,164],"locally-defined":[85],"predictive":[86],"method":[87],"such":[88],"as":[89],"nearest":[90],"neighbor":[91],"prediction.":[92],"small":[94,126],"density":[95],"correlation":[96,128],"coefficient":[97,129],"indicates":[98,130],"could":[103],"lead":[104],"quite":[106],"different":[107],"choices":[108],"regard":[110],"compound":[112],"acquisition":[113],"programs":[114],"designed":[115],"fill":[117],"\u201csparse\u201d":[120],"regions":[121],"structure":[123],"space.":[124],"distance":[127],"methods":[134],"would":[135],"differently":[137],"when":[138],"dissimilarity":[141],"selection":[142],"subsets":[144],"diverse":[146],"compounds.":[147],"These":[148],"replace":[150],"our":[151],"cruder":[152],"assessments":[153],"series":[165],"searches":[168],"more":[170],"precise":[171],"statistically-defined":[173],"statements":[174],"regarding":[175],"manner":[177],"which":[179],"they":[180],"related.":[182]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2013,"cited_by_count":1}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}
