{"id":"https://openalex.org/W2314360802","doi":"https://doi.org/10.1021/ja300865u","title":"An Evolutionary Algorithm for de Novo Optimization of Functional Transition Metal Compounds","display_name":"An Evolutionary Algorithm for de Novo Optimization of Functional Transition Metal Compounds","publication_year":2012,"publication_date":"2012-04-24","ids":{"openalex":"https://openalex.org/W2314360802","doi":"https://doi.org/10.1021/ja300865u","mag":"2314360802","pmid":"https://pubmed.ncbi.nlm.nih.gov/22524432"},"language":"en","primary_location":{"id":"doi:10.1021/ja300865u","doi":"https://doi.org/10.1021/ja300865u","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ja300865u","pdf_url":null,"source":{"id":"https://openalex.org/S111155417","display_name":"Journal of the American Chemical Society","issn_l":"0002-7863","issn":["0002-7863","1520-5126","1943-2984"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-a","jufo-3","ki-jl-3","medline","norway-2","poland-200","russia-white-list-1","vabb-shw"],"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 the American Chemical Society","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"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/A5043041539","display_name":"Yunhan Chu","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I204778367","display_name":"Norwegian University of Science and Technology","ror":"https://ror.org/05xg72x27","country_code":"NO","type":"education","lineage":["https://openalex.org/I204778367"]}],"countries":["NO"],"is_corresponding":false,"raw_author_name":"Yunhan Chu","raw_affiliation_strings":["Department of Chemistry, Norwegian University of Science and Technology, N-7491,\rTrondheim, Norway"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Norwegian University of Science and Technology, N-7491,\rTrondheim, Norway","institution_ids":["https://openalex.org/I204778367"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014831578","display_name":"Wouter Heyndrickx","orcid":"https://orcid.org/0000-0002-0809-9442","observed_orcids":["https://orcid.org/0000-0002-0809-9442"]},"institutions":[{"id":"https://openalex.org/I4432739","display_name":"University of Bergen","ror":"https://ror.org/03zga2b32","country_code":"NO","type":"education","lineage":["https://openalex.org/I4432739"]}],"countries":["NO"],"is_corresponding":false,"raw_author_name":"Wouter Heyndrickx","raw_affiliation_strings":["Department of Chemistry, University of Bergen, All\u00e9gaten 41, N-5007 Bergen,\rNorway"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Bergen, All\u00e9gaten 41, N-5007 Bergen,\rNorway","institution_ids":["https://openalex.org/I4432739"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5066344973","display_name":"Giovanni Occhipinti","orcid":"https://orcid.org/0000-0002-7279-6322","observed_orcids":["https://orcid.org/0000-0002-7279-6322"]},"institutions":[{"id":"https://openalex.org/I4432739","display_name":"University of Bergen","ror":"https://ror.org/03zga2b32","country_code":"NO","type":"education","lineage":["https://openalex.org/I4432739"]}],"countries":["NO"],"is_corresponding":false,"raw_author_name":"Giovanni Occhipinti","raw_affiliation_strings":["Department of Chemistry, University of Bergen, All\u00e9gaten 41, N-5007 Bergen,\rNorway"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Bergen, All\u00e9gaten 41, N-5007 Bergen,\rNorway","institution_ids":["https://openalex.org/I4432739"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048565832","display_name":"Vidar Remi Jensen","orcid":"https://orcid.org/0000-0003-2444-3220","observed_orcids":["https://orcid.org/0000-0003-2444-3220"]},"institutions":[{"id":"https://openalex.org/I4432739","display_name":"University of Bergen","ror":"https://ror.org/03zga2b32","country_code":"NO","type":"education","lineage":["https://openalex.org/I4432739"]}],"countries":["NO"],"is_corresponding":true,"raw_author_name":"Vidar R. Jensen","raw_affiliation_strings":["Department of Chemistry, University of Bergen, All\u00e9gaten 41, N-5007 Bergen,\rNorway"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Bergen, All\u00e9gaten 41, N-5007 Bergen,\rNorway","institution_ids":["https://openalex.org/I4432739"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5001109326","display_name":"Bj\u00f8rn K\u00e5re Alsberg","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I204778367","display_name":"Norwegian University of Science and Technology","ror":"https://ror.org/05xg72x27","country_code":"NO","type":"education","lineage":["https://openalex.org/I204778367"]}],"countries":["NO"],"is_corresponding":true,"raw_author_name":"Bj\u00f8rn K. Alsberg","raw_affiliation_strings":["Department of Chemistry, Norwegian University of Science and Technology, N-7491,\rTrondheim, Norway"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Norwegian University of Science and Technology, N-7491,\rTrondheim, Norway","institution_ids":["https://openalex.org/I204778367"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5001109326","https://openalex.org/A5048565832"],"corresponding_institution_ids":["https://openalex.org/I204778367","https://openalex.org/I4432739"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":3.1292,"has_fulltext":false,"cited_by_count":90,"citation_normalized_percentile":{"value":0.93064608,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":95,"max":99},"biblio":{"volume":"134","issue":"21","first_page":"8885","last_page":"8895"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.42649999260902405,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.42649999260902405,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.17550000548362732,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11975","display_name":"Evolutionary Algorithms and Applications","score":0.1193000003695488,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"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/evolutionary-algorithms","display_name":"evolutionary algorithms","score":0.7110000252723694},{"id":"https://openalex.org/keywords/de-novo-design","display_name":"de novo design","score":0.6589999794960022},{"id":"https://openalex.org/keywords/transition-metal-complexes","display_name":"transition metal complexes","score":0.9750000238418579},{"id":"https://openalex.org/keywords/n-heterocyclic-carbene-ligands","display_name":"N-heterocyclic carbene ligands","score":0.9710000157356262},{"id":"https://openalex.org/keywords/phosphine-ligands","display_name":"phosphine ligands","score":0.902999997138977},{"id":"https://openalex.org/keywords/qsar","display_name":"QSAR","score":0.8090000152587891},{"id":"https://openalex.org/keywords/catalytic-activity","display_name":"catalytic activity","score":0.6740000247955322}],"concepts":[{"id":"https://openalex.org/C2994504213","wikidata":"https://www.wikidata.org/wiki/Q898959","display_name":"Olefin metathesis","level":5,"score":0.7793914079666138},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7229253053665161},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.662471354007721},{"id":"https://openalex.org/C106773901","wikidata":"https://www.wikidata.org/wiki/Q19588","display_name":"Transition metal","level":3,"score":0.6340916156768799},{"id":"https://openalex.org/C2777716191","wikidata":"https://www.wikidata.org/wiki/Q207877","display_name":"Phosphine","level":3,"score":0.558522641658783},{"id":"https://openalex.org/C2777164566","wikidata":"https://www.wikidata.org/wiki/Q419257","display_name":"Carbene","level":3,"score":0.5316173434257507},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.4956885576248169},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.43739891052246094},{"id":"https://openalex.org/C153914509","wikidata":"https://www.wikidata.org/wiki/Q191090","display_name":"Metathesis","level":4,"score":0.3181881904602051},{"id":"https://openalex.org/C44228677","wikidata":"https://www.wikidata.org/wiki/Q181898","display_name":"Polymerization","level":3,"score":0.22383832931518555},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.17939966917037964},{"id":"https://openalex.org/C521977710","wikidata":"https://www.wikidata.org/wiki/Q81163","display_name":"Polymer","level":2,"score":0.08367404341697693},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000475","descriptor_name":"Alkenes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002384","descriptor_name":"Catalysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009942","descriptor_name":"Organometallic Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012428","descriptor_name":"Ruthenium","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D028561","descriptor_name":"Transition Elements","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/ja300865u","doi":"https://doi.org/10.1021/ja300865u","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ja300865u","pdf_url":null,"source":{"id":"https://openalex.org/S111155417","display_name":"Journal of the American Chemical Society","issn_l":"0002-7863","issn":["0002-7863","1520-5126","1943-2984"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core","dongbi-a","jufo-3","ki-jl-3","medline","norway-2","poland-200","russia-white-list-1","vabb-shw"],"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 the American Chemical Society","raw_type":"journal-article"},{"id":"pmid:22524432","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/22524432","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,"listed_in":[],"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 the American Chemical Society","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":83,"referenced_works":["https://openalex.org/W1497256448","https://openalex.org/W1576818901","https://openalex.org/W1592238003","https://openalex.org/W1963723282","https://openalex.org/W1964252694","https://openalex.org/W1965574798","https://openalex.org/W1966089218","https://openalex.org/W1969335186","https://openalex.org/W1971320547","https://openalex.org/W1977517982","https://openalex.org/W1980052013","https://openalex.org/W1980326152","https://openalex.org/W1984748493","https://openalex.org/W1985280408","https://openalex.org/W1986240377","https://openalex.org/W1986853728","https://openalex.org/W1987696643","https://openalex.org/W1988636074","https://openalex.org/W1988786194","https://openalex.org/W1992229282","https://openalex.org/W1992911553","https://openalex.org/W1994356710","https://openalex.org/W1996142946","https://openalex.org/W1997551594","https://openalex.org/W1998848097","https://openalex.org/W1999748098","https://openalex.org/W2002424777","https://openalex.org/W2005264507","https://openalex.org/W2006700420","https://openalex.org/W2009605433","https://openalex.org/W2011230643","https://openalex.org/W2012495958","https://openalex.org/W2017711916","https://openalex.org/W2018590585","https://openalex.org/W2019332570","https://openalex.org/W2022974342","https://openalex.org/W2032658080","https://openalex.org/W2032924120","https://openalex.org/W2033016300","https://openalex.org/W2036382034","https://openalex.org/W2036527833","https://openalex.org/W2043935388","https://openalex.org/W2049645541","https://openalex.org/W2062382607","https://openalex.org/W2063060349","https://openalex.org/W2066381187","https://openalex.org/W2067278945","https://openalex.org/W2069295497","https://openalex.org/W2069962331","https://openalex.org/W2073172981","https://openalex.org/W2073993379","https://openalex.org/W2078048835","https://openalex.org/W2081525633","https://openalex.org/W2082260955","https://openalex.org/W2083279139","https://openalex.org/W2083516545","https://openalex.org/W2089006148","https://openalex.org/W2089955522","https://openalex.org/W2093789185","https://openalex.org/W2096729078","https://openalex.org/W2098747348","https://openalex.org/W2104420321","https://openalex.org/W2107160601","https://openalex.org/W2113863960","https://openalex.org/W2116741024","https://openalex.org/W2119578867","https://openalex.org/W2123440355","https://openalex.org/W2128922432","https://openalex.org/W2131537503","https://openalex.org/W2135080928","https://openalex.org/W2140942564","https://openalex.org/W2144636407","https://openalex.org/W2146984355","https://openalex.org/W2148797284","https://openalex.org/W2154289461","https://openalex.org/W2155155530","https://openalex.org/W2163767945","https://openalex.org/W2166446427","https://openalex.org/W2206991991","https://openalex.org/W2320624260","https://openalex.org/W2326661697","https://openalex.org/W2949729583","https://openalex.org/W3149025087"],"related_works":["https://openalex.org/W4214891549","https://openalex.org/W3158522342","https://openalex.org/W2275993073","https://openalex.org/W4382939586","https://openalex.org/W2427388381","https://openalex.org/W2378922513","https://openalex.org/W4390690975","https://openalex.org/W4304774473","https://openalex.org/W4394931360","https://openalex.org/W6948556952"],"abstract_inverted_index":{"Development":[0],"of":[1,54,74,109,132,150,185,198],"functional":[2],"inorganic":[3],"and":[4,62,77,83,177],"transition":[5,38,115],"metal":[6,39,66],"compounds":[7],"is":[8,33],"usually":[9],"based":[10,94],"on":[11,95,137],"ad":[12],"hoc":[13],"qualified":[14],"guesses,":[15],"with":[16,163],"computational":[17],"methods":[18],"playing":[19],"a":[20,42,56,90,96,183,195],"lesser":[21],"role":[22],"than":[23],"in":[24,148],"drug":[25],"discovery.":[26],"A":[27],"de":[28],"novo":[29],"evolutionary":[30,144],"algorithm":[31],"(EA)":[32],"presented":[34],"that":[35,80],"automatically":[36],"generates":[37],"complexes":[40],"using":[41,89],"search":[43],"space":[44],"constrained":[45],"around":[46],"chemically":[47],"meaningful":[48],"structures":[49,61,141,154,169],"assembled":[50],"from":[51,116,142,170],"three":[52],"kinds":[53],"fragments:":[55],"part":[57],"shared":[58],"by":[59,112,157],"all":[60],"typically":[63],"containing":[64,127],"the":[65,107,110,114,117,153,171,192],"center":[67],"itself,":[68],"one":[69],"or":[70],"several":[71],"parts":[72,79],"consisting":[73],"ligand":[75],"skeletons,":[76],"unconstrained":[78],"may":[81],"grow":[82],"vary":[84],"freely.":[85],"In":[86],"EA":[87],"optimizations,":[88],"cost-efficient":[91],"fitness":[92],"function":[93],"linear":[97],"quantitative":[98],"structure-activity":[99],"relationship":[100],"model":[101],"for":[102,194],"catalytic":[103,151],"activity,":[104,152],"we":[105],"demonstrate":[106],"capabilities":[108],"method":[111],"retracing":[113],"first-generation,":[118],"phosphine-based":[119],"Grubbs":[120,199],"olefin":[121],"metathesis":[122],"catalysts":[123,126],"to":[124,180],"second-generation":[125],"N-heterocyclic":[128],"carbene":[129],"ligands":[130],"instead":[131],"phosphines.":[133],"Moreover,":[134],"DFT":[135],"calculations":[136],"selected":[138],"high-fitness,":[139],"last-generation":[140],"these":[143],"experiments":[145,173],"suggest":[146],"that,":[147],"terms":[149],"arrived":[155],"at":[156],"virtual":[158],"evolution":[159,172],"alone":[160],"compare":[161],"favorably":[162],"existing,":[164],"highly":[165],"active":[166],"catalysts.":[167,200],"The":[168],"are,":[174],"however,":[175],"complex":[176],"probably":[178],"difficult":[179],"synthesize,":[181],"but":[182],"set":[184],"manually":[186],"simplified":[187],"variations":[188],"thereof":[189],"might":[190],"form":[191],"leads":[193],"new":[196],"generation":[197]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":9},{"year":2023,"cited_by_count":8},{"year":2022,"cited_by_count":9},{"year":2021,"cited_by_count":6},{"year":2020,"cited_by_count":5},{"year":2019,"cited_by_count":6},{"year":2018,"cited_by_count":7},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":6},{"year":2015,"cited_by_count":8},{"year":2014,"cited_by_count":10},{"year":2013,"cited_by_count":6}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2016-06-24T00:00:00"}
