{"id":"https://openalex.org/W2090578151","doi":"https://doi.org/10.1021/ci4007497","title":"Automated Design of Realistic Organometallic Molecules from Fragments","display_name":"Automated Design of Realistic Organometallic Molecules from Fragments","publication_year":2014,"publication_date":"2014-02-17","ids":{"openalex":"https://openalex.org/W2090578151","doi":"https://doi.org/10.1021/ci4007497","mag":"2090578151","pmid":"https://pubmed.ncbi.nlm.nih.gov/24528308"},"language":"en","primary_location":{"id":"doi:10.1021/ci4007497","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci4007497","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"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 Modeling","raw_type":"journal-article"},"type":"article","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/A5091351477","display_name":"Marco Foscato","orcid":"https://orcid.org/0000-0001-7762-6931"},"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":"Marco Foscato","raw_affiliation_strings":["Department of Chemistry, University of Bergen, All\u00e9gaten 41, N-5007 Bergen, Norway"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Bergen, All\u00e9gaten 41, N-5007 Bergen, Norway","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"},"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, Norway"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Bergen, All\u00e9gaten 41, N-5007 Bergen, Norway","institution_ids":["https://openalex.org/I4432739"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091560329","display_name":"Vishwesh Venkatraman","orcid":"https://orcid.org/0000-0001-7609-2245"},"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":"Vishwesh Venkatraman","raw_affiliation_strings":["Department of Chemistry, Norwegian University of Science and Technology, N-7491 Trondheim, Norway","Department#R#of Chemistry, Norwegian University of Science and Technology, N-7491 Trondheim, Norway"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Norwegian University of Science and Technology, N-7491 Trondheim, Norway","institution_ids":["https://openalex.org/I204778367"]},{"raw_affiliation_string":"Department#R#of Chemistry, Norwegian University of Science and Technology, N-7491 Trondheim, Norway","institution_ids":["https://openalex.org/I204778367"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001109326","display_name":"Bj\u00f8rn K. Alsberg","orcid":null},"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":"Bj\u00f8rn K. Alsberg","raw_affiliation_strings":["Department of Chemistry, Norwegian University of Science and Technology, N-7491 Trondheim, Norway","Department#R#of Chemistry, Norwegian University of Science and Technology, N-7491 Trondheim, Norway"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Norwegian University of Science and Technology, N-7491 Trondheim, Norway","institution_ids":["https://openalex.org/I204778367"]},{"raw_affiliation_string":"Department#R#of Chemistry, Norwegian University of Science and Technology, N-7491 Trondheim, Norway","institution_ids":["https://openalex.org/I204778367"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5048565832","display_name":"Vidar R. Jensen","orcid":"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":false,"raw_author_name":"Vidar R. Jensen","raw_affiliation_strings":["Department of Chemistry, University of Bergen, All\u00e9gaten 41, N-5007 Bergen, Norway"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of Bergen, All\u00e9gaten 41, N-5007 Bergen, Norway","institution_ids":["https://openalex.org/I4432739"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5091351477"],"corresponding_institution_ids":["https://openalex.org/I4432739"],"apc_list":null,"apc_paid":null,"fwci":2.2309,"has_fulltext":false,"cited_by_count":51,"citation_normalized_percentile":{"value":0.88207376,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"54","issue":"3","first_page":"767","last_page":"780"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9991999864578247,"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"}},"topics":[{"id":"https://openalex.org/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9991999864578247,"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/T11281","display_name":"Asymmetric Hydrogenation and Catalysis","score":0.9987000226974487,"subfield":{"id":"https://openalex.org/subfields/1604","display_name":"Inorganic Chemistry"},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9975000023841858,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/fragment","display_name":"Fragment (logic)","score":0.6483837366104126},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.6319432854652405},{"id":"https://openalex.org/keywords/ruthenium","display_name":"Ruthenium","score":0.6225965023040771},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5717695951461792},{"id":"https://openalex.org/keywords/group-2-organometallic-chemistry","display_name":"Group 2 organometallic chemistry","score":0.5634065866470337},{"id":"https://openalex.org/keywords/compatibility","display_name":"Compatibility (geochemistry)","score":0.46884405612945557},{"id":"https://openalex.org/keywords/valence","display_name":"Valence (chemistry)","score":0.4681067168712616},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.46233034133911133},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.45802080631256104},{"id":"https://openalex.org/keywords/transition-metal","display_name":"Transition metal","score":0.4287383258342743},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.34919416904449463},{"id":"https://openalex.org/keywords/catalysis","display_name":"Catalysis","score":0.2967633008956909},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.23313894867897034},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.16831347346305847},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.10857442021369934}],"concepts":[{"id":"https://openalex.org/C2776235265","wikidata":"https://www.wikidata.org/wiki/Q18392052","display_name":"Fragment (logic)","level":2,"score":0.6483837366104126},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.6319432854652405},{"id":"https://openalex.org/C555196967","wikidata":"https://www.wikidata.org/wiki/Q1086","display_name":"Ruthenium","level":3,"score":0.6225965023040771},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5717695951461792},{"id":"https://openalex.org/C91967747","wikidata":"https://www.wikidata.org/wiki/Q2770033","display_name":"Group 2 organometallic chemistry","level":3,"score":0.5634065866470337},{"id":"https://openalex.org/C2778648169","wikidata":"https://www.wikidata.org/wiki/Q967768","display_name":"Compatibility (geochemistry)","level":2,"score":0.46884405612945557},{"id":"https://openalex.org/C168900304","wikidata":"https://www.wikidata.org/wiki/Q171407","display_name":"Valence (chemistry)","level":2,"score":0.4681067168712616},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.46233034133911133},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.45802080631256104},{"id":"https://openalex.org/C106773901","wikidata":"https://www.wikidata.org/wiki/Q19588","display_name":"Transition metal","level":3,"score":0.4287383258342743},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.34919416904449463},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.2967633008956909},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.23313894867897034},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.16831347346305847},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.10857442021369934},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D009942","descriptor_name":"Organometallic Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009942","descriptor_name":"Organometallic Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D012428","descriptor_name":"Ruthenium","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":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056831","descriptor_name":"Coordination Complexes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D056831","descriptor_name":"Coordination Complexes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D056831","descriptor_name":"Coordination Complexes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci4007497","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci4007497","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"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 Modeling","raw_type":"journal-article"},{"id":"pmid:24528308","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24528308","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,"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 chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.6200000047683716,"id":"https://metadata.un.org/sdg/11","display_name":"Sustainable cities and communities"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320323299","display_name":"Norges Forskningsr\u00e5d","ror":"https://ror.org/00epmv149"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":85,"referenced_works":["https://openalex.org/W1583709336","https://openalex.org/W1964183799","https://openalex.org/W1965748825","https://openalex.org/W1966641408","https://openalex.org/W1969250642","https://openalex.org/W1969335186","https://openalex.org/W1971069133","https://openalex.org/W1971320547","https://openalex.org/W1971799942","https://openalex.org/W1981390911","https://openalex.org/W1981622697","https://openalex.org/W1985186488","https://openalex.org/W1988786194","https://openalex.org/W1989779568","https://openalex.org/W1991286793","https://openalex.org/W1995880397","https://openalex.org/W1996925740","https://openalex.org/W1999556799","https://openalex.org/W2002042437","https://openalex.org/W2002519800","https://openalex.org/W2010699668","https://openalex.org/W2012971387","https://openalex.org/W2013518754","https://openalex.org/W2017254234","https://openalex.org/W2017702218","https://openalex.org/W2018050393","https://openalex.org/W2018851606","https://openalex.org/W2021574205","https://openalex.org/W2022476850","https://openalex.org/W2023175890","https://openalex.org/W2026057434","https://openalex.org/W2031632152","https://openalex.org/W2032842297","https://openalex.org/W2032924120","https://openalex.org/W2035753075","https://openalex.org/W2036527833","https://openalex.org/W2041686943","https://openalex.org/W2047456621","https://openalex.org/W2051810242","https://openalex.org/W2051978274","https://openalex.org/W2052933929","https://openalex.org/W2053878939","https://openalex.org/W2054080668","https://openalex.org/W2058584076","https://openalex.org/W2061351921","https://openalex.org/W2068580249","https://openalex.org/W2073269312","https://openalex.org/W2074619812","https://openalex.org/W2076452048","https://openalex.org/W2077017496","https://openalex.org/W2081061641","https://openalex.org/W2083550886","https://openalex.org/W2089006148","https://openalex.org/W2089429359","https://openalex.org/W2090901280","https://openalex.org/W2093789185","https://openalex.org/W2098889731","https://openalex.org/W2104420321","https://openalex.org/W2113863960","https://openalex.org/W2114704115","https://openalex.org/W2116741024","https://openalex.org/W2117996566","https://openalex.org/W2123440355","https://openalex.org/W2123818211","https://openalex.org/W2130716625","https://openalex.org/W2134268644","https://openalex.org/W2140942564","https://openalex.org/W2141723905","https://openalex.org/W2143419487","https://openalex.org/W2148797284","https://openalex.org/W2151971404","https://openalex.org/W2152488335","https://openalex.org/W2160592148","https://openalex.org/W2161026038","https://openalex.org/W2169963292","https://openalex.org/W2216385431","https://openalex.org/W2314360802","https://openalex.org/W2320624260","https://openalex.org/W2326157691","https://openalex.org/W2331738283","https://openalex.org/W2950568692","https://openalex.org/W2950746996","https://openalex.org/W4210483668","https://openalex.org/W4238690039","https://openalex.org/W4254018170"],"related_works":["https://openalex.org/W2025470032","https://openalex.org/W2182429698","https://openalex.org/W2950970168","https://openalex.org/W2916484108","https://openalex.org/W1966584737","https://openalex.org/W4235380182","https://openalex.org/W4317209041","https://openalex.org/W2952494943","https://openalex.org/W1524758695","https://openalex.org/W2041756602"],"abstract_inverted_index":{"A":[0],"method":[1,135,166],"for":[2,39],"the":[3,40,52,72,80,112,116,139,164,184],"automated":[4,100],"generation":[5,126,140],"of":[6,29,42,56,118,127,141,172,186],"realistic,":[7],"synthetically":[8],"accessible":[9],"transition":[10],"metal":[11],"and":[12,54,62,106,129,132,174],"organometallic":[13,89],"complexes":[14],"is":[15,104,121],"described.":[16],"Computational":[17],"tools":[18],"were":[19],"designed":[20],"to":[21,33,59,87,124],"generate":[22],"molecular":[23],"fragments,":[24,84],"preferably":[25],"harvested":[26],"from":[27,92],"libraries":[28],"existing,":[30],"stable":[31],"compounds,":[32],"be":[34,96],"used":[35,86],"as":[36,115,152],"building":[37,74],"blocks":[38],"construction":[41],"new":[43],"molecules.":[44,133],"These":[45],"fragments":[46,61,70,120],"are":[47,63,85,175],"enriched":[48],"with":[49,144,163],"information":[50],"about":[51],"number":[53],"type":[55],"possible":[57],"connections":[58],"other":[60],"stored":[64],"in":[65,71,98,138,154],"library":[66],"files.":[67],"When":[68],"connecting":[69],"subsequent":[73],"process,":[75],"compatibility":[76],"matrices,":[77],"which":[78,93,149],"define":[79],"connection":[81],"rules":[82,188],"between":[83],"delineate":[88],"fragment":[90],"spaces":[91],"molecules":[94,161],"can":[95,150],"generated":[97,162],"an":[99],"fashion.":[101],"The":[102,134,157],"approach":[103],"flexible":[105],"allows":[107],"ample":[108],"structural":[109],"variation":[110],"at":[111],"same":[113],"time":[114],"combination":[117],"known":[119],"easily":[122],"restrained":[123],"avoid":[125],"exotic":[128,170],"unrealistic":[130],"substructures":[131],"was":[136],"tested":[137],"ruthenium":[142],"complexes,":[143],"a":[145],"given":[146],"coordination":[147],"environment,":[148],"serve":[151],"candidates":[153],"catalyst":[155],"development.":[156],"results":[158],"demonstrate":[159],"that":[160],"described":[165],"do":[167],"not":[168],"contain":[169],"arrangements":[171],"atoms":[173],"by":[176,183],"far":[177],"more":[178],"realistic":[179],"than":[180],"those":[181],"obtained":[182],"application":[185],"valence":[187],"alone.":[189]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2024,"cited_by_count":9},{"year":2023,"cited_by_count":8},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":4},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":3},{"year":2016,"cited_by_count":5},{"year":2015,"cited_by_count":6},{"year":2014,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}