{"id":"https://openalex.org/W2093285118","doi":"https://doi.org/10.1002/(sici)1096-987x(19970130)18:2<151::aid-jcc1>3.0.co;2-u","title":"Optimization of Carb\ufffd molecular similarity index using gradient methods","display_name":"Optimization of Carb\ufffd molecular similarity index using gradient methods","publication_year":1997,"publication_date":"1997-01-30","ids":{"openalex":"https://openalex.org/W2093285118","doi":"https://doi.org/10.1002/(sici)1096-987x(19970130)18:2<151::aid-jcc1>3.0.co;2-u","mag":"2093285118"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(19970130)18:2<151::aid-jcc1>3.0.co;2-u","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19970130)18:2<151::aid-jcc1>3.0.co;2-u","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","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/A5034998011","display_name":"Alan J. McMahon","orcid":null},"institutions":[{"id":"https://openalex.org/I98259816","display_name":"Birkbeck, University of London","ror":"https://ror.org/02mb95055","country_code":"GB","type":"education","lineage":["https://openalex.org/I124357947","https://openalex.org/I98259816"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Alan J. McMahon","raw_affiliation_strings":["Department of Chemistry, Birkbeck College, University of London, Gordon House, 29 Gordon Square, London WC1H OPP, United Kingdom","Department of Chemistry, Birkbeck College,  University of London, Gordon House, 29 Gordon Square, London WC1H OPP, United Kingdom"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Birkbeck College, University of London, Gordon House, 29 Gordon Square, London WC1H OPP, United Kingdom","institution_ids":["https://openalex.org/I98259816"]},{"raw_affiliation_string":"Department of Chemistry, Birkbeck College,  University of London, Gordon House, 29 Gordon Square, London WC1H OPP, United Kingdom","institution_ids":["https://openalex.org/I98259816"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5031903648","display_name":"P. M. King","orcid":"https://orcid.org/0000-0002-3448-2306"},"institutions":[{"id":"https://openalex.org/I98259816","display_name":"Birkbeck, University of London","ror":"https://ror.org/02mb95055","country_code":"GB","type":"education","lineage":["https://openalex.org/I124357947","https://openalex.org/I98259816"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Paul M. King","raw_affiliation_strings":["Department of Chemistry, Birkbeck College, University of London, Gordon House, 29 Gordon Square, London WC1H OPP, United Kingdom","Department of Chemistry, Birkbeck College,  University of London, Gordon House, 29 Gordon Square, London WC1H OPP, United Kingdom"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Birkbeck College, University of London, Gordon House, 29 Gordon Square, London WC1H OPP, United Kingdom","institution_ids":["https://openalex.org/I98259816"]},{"raw_affiliation_string":"Department of Chemistry, Birkbeck College,  University of London, Gordon House, 29 Gordon Square, London WC1H OPP, United Kingdom","institution_ids":["https://openalex.org/I98259816"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5031903648"],"corresponding_institution_ids":["https://openalex.org/I98259816"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":3.0145,"has_fulltext":false,"cited_by_count":24,"citation_normalized_percentile":{"value":0.91607925,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"18","issue":"2","first_page":"151","last_page":"158"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9990000128746033,"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":0.9990000128746033,"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":0.9965000152587891,"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/T12748","display_name":"Molecular spectroscopy and chirality","score":0.996399998664856,"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/similarity","display_name":"Similarity (geometry)","score":0.7890797853469849},{"id":"https://openalex.org/keywords/gradient-descent","display_name":"Gradient descent","score":0.716363787651062},{"id":"https://openalex.org/keywords/simplex","display_name":"Simplex","score":0.5411052703857422},{"id":"https://openalex.org/keywords/index","display_name":"Index (typography)","score":0.5257711410522461},{"id":"https://openalex.org/keywords/gradient-method","display_name":"Gradient method","score":0.4753001630306244},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4643227458000183},{"id":"https://openalex.org/keywords/simplex-algorithm","display_name":"Simplex algorithm","score":0.42421630024909973},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.3828124701976776},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.3751928210258484},{"id":"https://openalex.org/keywords/mathematical-optimization","display_name":"Mathematical optimization","score":0.345426082611084},{"id":"https://openalex.org/keywords/applied-mathematics","display_name":"Applied mathematics","score":0.3215521574020386},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.1633458435535431},{"id":"https://openalex.org/keywords/linear-programming","display_name":"Linear programming","score":0.11417970061302185},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.07835614681243896}],"concepts":[{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.7890797853469849},{"id":"https://openalex.org/C153258448","wikidata":"https://www.wikidata.org/wiki/Q1199743","display_name":"Gradient descent","level":3,"score":0.716363787651062},{"id":"https://openalex.org/C62438384","wikidata":"https://www.wikidata.org/wiki/Q331350","display_name":"Simplex","level":2,"score":0.5411052703857422},{"id":"https://openalex.org/C2777382242","wikidata":"https://www.wikidata.org/wiki/Q6017816","display_name":"Index (typography)","level":2,"score":0.5257711410522461},{"id":"https://openalex.org/C115680565","wikidata":"https://www.wikidata.org/wiki/Q5977448","display_name":"Gradient method","level":2,"score":0.4753001630306244},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4643227458000183},{"id":"https://openalex.org/C144521790","wikidata":"https://www.wikidata.org/wiki/Q134164","display_name":"Simplex algorithm","level":3,"score":0.42421630024909973},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3828124701976776},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3751928210258484},{"id":"https://openalex.org/C126255220","wikidata":"https://www.wikidata.org/wiki/Q141495","display_name":"Mathematical optimization","level":1,"score":0.345426082611084},{"id":"https://openalex.org/C28826006","wikidata":"https://www.wikidata.org/wiki/Q33521","display_name":"Applied mathematics","level":1,"score":0.3215521574020386},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.1633458435535431},{"id":"https://openalex.org/C41045048","wikidata":"https://www.wikidata.org/wiki/Q202843","display_name":"Linear programming","level":2,"score":0.11417970061302185},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.07835614681243896},{"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/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.0},{"id":"https://openalex.org/C136764020","wikidata":"https://www.wikidata.org/wiki/Q466","display_name":"World Wide Web","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(19970130)18:2<151::aid-jcc1>3.0.co;2-u","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(19970130)18:2<151::aid-jcc1>3.0.co;2-u","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":20,"referenced_works":["https://openalex.org/W1538011504","https://openalex.org/W1976106600","https://openalex.org/W1981045316","https://openalex.org/W2009506884","https://openalex.org/W2019214891","https://openalex.org/W2022961442","https://openalex.org/W2023073861","https://openalex.org/W2033160647","https://openalex.org/W2039322865","https://openalex.org/W2064187454","https://openalex.org/W2068967672","https://openalex.org/W2081494503","https://openalex.org/W2081676270","https://openalex.org/W2082670236","https://openalex.org/W2090069426","https://openalex.org/W2102537419","https://openalex.org/W2161035996","https://openalex.org/W2171074980","https://openalex.org/W3147295069","https://openalex.org/W4205469314"],"related_works":["https://openalex.org/W2185826091","https://openalex.org/W2048470382","https://openalex.org/W2477407501","https://openalex.org/W2384679317","https://openalex.org/W2911215968","https://openalex.org/W1570109187","https://openalex.org/W1583787753","https://openalex.org/W2491692165","https://openalex.org/W2366013513","https://openalex.org/W4244786412"],"abstract_inverted_index":{"A":[0],"steepest":[1],"descent":[2],"method":[3,38],"for":[4,47],"optimizing":[5],"the":[6,22,36,44,48],"Carb\u00f3":[7],"molecular":[8],"similarity":[9,54],"index":[10],"was":[11],"implemented":[12],"and":[13,21,32],"evaluated.":[14],"Comparisons":[15],"were":[16,30,56,70],"made":[17],"between":[18],"this":[19],"procedure":[20],"extensively":[23],"used":[24],"simplex":[25],"method.":[26],"Several":[27],"data":[28],"sets":[29],"considered,":[31],"in":[33,43],"each":[34],"case":[35],"gradient":[37],"showed":[39],"a":[40],"substantial":[41],"improvement":[42],"time":[45],"taken":[46],"optimization":[49],"to":[50,65],"converge":[51],"while":[52],"comparable":[53],"values":[55],"obtained.":[57],"In":[58],"some":[59],"cases,":[60],"performance":[61],"enhancements":[62],"of":[63,68],"up":[64],"an":[66],"order":[67],"magnitude":[69],"observed.":[71],"\u00a9":[72],"1997":[73],"by":[74],"John":[75],"Wiley":[76],"&":[77],"Sons,":[78],"Inc.":[79]},"counts_by_year":[{"year":2014,"cited_by_count":1},{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}