{"id":"https://openalex.org/W1965214918","doi":"https://doi.org/10.1002/(sici)1096-987x(199812)19:16<1834::aid-jcc5>3.0.co;2-m","title":"ELECT++: Faster conformational search method for docking flexible molecules using molecular similarity","display_name":"ELECT++: Faster conformational search method for docking flexible molecules using molecular similarity","publication_year":1998,"publication_date":"1998-12-01","ids":{"openalex":"https://openalex.org/W1965214918","doi":"https://doi.org/10.1002/(sici)1096-987x(199812)19:16<1834::aid-jcc5>3.0.co;2-m","mag":"1965214918"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(199812)19:16<1834::aid-jcc5>3.0.co;2-m","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199812)19:16<1834::aid-jcc5>3.0.co;2-m","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/A5088927395","display_name":"Shingo Makino","orcid":null},"institutions":[{"id":"https://openalex.org/I180670191","display_name":"University of California, San Francisco","ror":"https://ror.org/043mz5j54","country_code":"US","type":"education","lineage":["https://openalex.org/I180670191"]},{"id":"https://openalex.org/I4210146667","display_name":"Ajinomoto (Japan)","ror":"https://ror.org/044mkdq33","country_code":"JP","type":"company","lineage":["https://openalex.org/I4210146667"]}],"countries":["JP","US"],"is_corresponding":false,"raw_author_name":"Shingo Makino","raw_affiliation_strings":["Central Research Lab., Ajinomoto Co., Inc., Kawasaki, Japan","Department of Pharmaceutical Chemistry, School of Pharmacy, University of California, San Francisco, California 94143-0446","Department of Pharmaceutical Chemistry, School of Pharmacy, University of California, San Francisco, California 94143\u20100446","Central Research Lab, Ajinomoto Co., Inc., Kawasaki, Japan"],"affiliations":[{"raw_affiliation_string":"Central Research Lab., Ajinomoto Co., Inc., Kawasaki, Japan","institution_ids":["https://openalex.org/I4210146667"]},{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, School of Pharmacy, University of California, San Francisco, California 94143-0446","institution_ids":["https://openalex.org/I180670191"]},{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, School of Pharmacy, University of California, San Francisco, California 94143\u20100446","institution_ids":["https://openalex.org/I180670191"]},{"raw_affiliation_string":"Central Research Lab, Ajinomoto Co., Inc., Kawasaki, Japan","institution_ids":["https://openalex.org/I4210146667"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5110080192","display_name":"Irwin D. Kuntz","orcid":null},"institutions":[{"id":"https://openalex.org/I180670191","display_name":"University of California, San Francisco","ror":"https://ror.org/043mz5j54","country_code":"US","type":"education","lineage":["https://openalex.org/I180670191"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Irwin D. Kuntz","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, School of Pharmacy, University of California, San Francisco, California 94143-0446","Department of Pharmaceutical Chemistry, School of Pharmacy, University of California, San Francisco, California 94143\u20130446"],"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, School of Pharmacy, University of California, San Francisco, California 94143-0446","institution_ids":["https://openalex.org/I180670191"]},{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, School of Pharmacy, University of California, San Francisco, California 94143\u20130446","institution_ids":["https://openalex.org/I180670191"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5110080192"],"corresponding_institution_ids":["https://openalex.org/I180670191"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":1.9635,"has_fulltext":false,"cited_by_count":9,"citation_normalized_percentile":{"value":0.84556055,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"19","issue":"16","first_page":"1834","last_page":"1852"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"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":1.0,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9995999932289124,"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"}},{"id":"https://openalex.org/T11440","display_name":"Click Chemistry and Applications","score":0.9983999729156494,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.6519346237182617},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6351722478866577},{"id":"https://openalex.org/keywords/conformational-ensembles","display_name":"Conformational ensembles","score":0.5333424210548401},{"id":"https://openalex.org/keywords/cluster","display_name":"Cluster (spacecraft)","score":0.4958856999874115},{"id":"https://openalex.org/keywords/template","display_name":"Template","score":0.4318789839744568},{"id":"https://openalex.org/keywords/small-molecule","display_name":"Small molecule","score":0.42885488271713257},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3052418828010559},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.21450334787368774},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.2095712423324585},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.1980452537536621},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.13002142310142517}],"concepts":[{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.6519346237182617},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6351722478866577},{"id":"https://openalex.org/C2777936996","wikidata":"https://www.wikidata.org/wiki/Q17148461","display_name":"Conformational ensembles","level":3,"score":0.5333424210548401},{"id":"https://openalex.org/C164866538","wikidata":"https://www.wikidata.org/wiki/Q367351","display_name":"Cluster (spacecraft)","level":2,"score":0.4958856999874115},{"id":"https://openalex.org/C82714645","wikidata":"https://www.wikidata.org/wiki/Q438331","display_name":"Template","level":2,"score":0.4318789839744568},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.42885488271713257},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3052418828010559},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.21450334787368774},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.2095712423324585},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.1980452537536621},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.13002142310142517},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/(sici)1096-987x(199812)19:16<1834::aid-jcc5>3.0.co;2-m","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(199812)19:16<1834::aid-jcc5>3.0.co;2-m","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/F4320332622","display_name":"University of California, San Francisco","ror":"https://ror.org/043mz5j54"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":26,"referenced_works":["https://openalex.org/W1538085527","https://openalex.org/W1605923270","https://openalex.org/W1979046104","https://openalex.org/W1994067196","https://openalex.org/W2005685204","https://openalex.org/W2008517160","https://openalex.org/W2011584592","https://openalex.org/W2059105573","https://openalex.org/W2060018176","https://openalex.org/W2067455153","https://openalex.org/W2078115945","https://openalex.org/W2089135262","https://openalex.org/W2089571021","https://openalex.org/W2091646933","https://openalex.org/W2108107014","https://openalex.org/W2108508060","https://openalex.org/W2111767148","https://openalex.org/W2114779636","https://openalex.org/W2116007667","https://openalex.org/W2136567909","https://openalex.org/W2155524113","https://openalex.org/W2168890084","https://openalex.org/W2344923065","https://openalex.org/W2949287237","https://openalex.org/W2949650697","https://openalex.org/W2950458987"],"related_works":["https://openalex.org/W2121300814","https://openalex.org/W4234406076","https://openalex.org/W1886613375","https://openalex.org/W4236081792","https://openalex.org/W4250583430","https://openalex.org/W2010731026","https://openalex.org/W4311328601","https://openalex.org/W2360893094","https://openalex.org/W4390787808","https://openalex.org/W3046986101"],"abstract_inverted_index":{"We":[0,30,70,196],"have":[1],"developed":[2],"a":[3,45,98,107,173,179,185],"program,":[4],"ELECT++":[5],"(Effective":[6],"LEssening":[7],"of":[8,64,75,97,106,148,153,161,164,178,250],"Conformations":[9],"by":[10,224,234,244],"Template":[11,80],"molecules":[12,24,43,65,89,118,171,192,222],"in":[13,44,66,103,119,172,193],"C++),":[14],"to":[15,34,39,50,59,116,127,141,157,189,217],"speed":[16,128],"up":[17,129],"the":[18,26,61,104,143,154,159,166,175,191,201,206,235],"conformational":[19,62,111,125,130,232],"search":[20,136,233],"for":[21,169],"small":[22],"flexible":[23],"using":[25,226],"similar":[27],"property":[28],"principle.":[29],"apply":[31],"this":[32],"principle":[33],"molecular":[35,40],"shape":[36,53],"and,":[37],"importantly,":[38],"flexibility.":[41],"After":[42],"database":[46],"are":[47,57,101,113],"clustered":[48,83,91,227],"according":[49],"flexibility":[51],"and":[52,82,90,187],"(FCLUST++),":[54],"additional":[55],"reagents":[56,74,81,84,204],"generated":[58,223],"screen":[60],"space":[63,126],"each":[67,76],"cluster":[68,77],"(TEMPLATE++).":[69],"call":[71],"these":[72],"representative":[73],"template":[78,88,99,180],"reagents.":[79,230],"produce,":[85],"after":[86],"reaction,":[87],"molecules,":[92],"respectively":[93],"(tREACT++).":[94],"The":[95,212,231],"conformations":[96,152],"molecule":[100,156,181],"searched":[102],"context":[105],"macromolecular":[108],"target.":[109],"Acceptable":[110],"choices":[112],"then":[114],"applied":[115,188,216],"all":[117,170,190],"its":[120,194],"cluster,":[121,174],"thus":[122],"effectively":[123],"biasing":[124],"searches":[131],"(tSEARCH++).":[132],"In":[133],"our":[134],"incremental":[135],"method,":[137],"it":[138],"is":[139,182],"necessary":[140],"calculate":[142],"root-mean-square":[144],"deviations":[145],"(RMSD)":[146],"matrix":[147,168,177],"distances":[149],"between":[150],"different":[151],"same":[155],"reduce":[158],"number":[160],"conformations.":[162],"Instead":[163],"calculating":[165],"RMSD":[167,176],"chosen":[183],"as":[184],"reference":[186],"cluster.":[195],"demonstrate":[197],"that":[198],"FCLUST++":[199],"clusters":[200],"primary":[202,228],"amine":[203,229],"from":[205],"Available":[207],"Chemicals":[208],"Directory":[209],"(ACD)":[210],"successfully.":[211],"program":[213,236],"tSEARCH++":[214,237],"was":[215,238],"dihydrofolate":[218],"reductase":[219],"with":[220,246],"virtual":[221],"tREACT++":[225],"about":[239],"4.8":[240],"times":[241],"faster":[242],"than":[243],"SEARCH++,":[245],"an":[247],"acceptable":[248],"range":[249],"errors.":[251],"\u00a9":[252],"1998":[253,264],"John":[254],"Wiley":[255],"&":[256],"Sons,":[257],"Inc.":[258],"J":[259],"Comput":[260],"Chem":[261],"19:":[262],"1834\u20131852,":[263]},"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}