{"id":"https://openalex.org/W2969341076","doi":"https://doi.org/10.1186/s13321-019-0382-3","title":"Flexible heuristic algorithm for automatic molecule fragmentation: application to the UNIFAC group contribution model","display_name":"Flexible heuristic algorithm for automatic molecule fragmentation: application to the UNIFAC group contribution model","publication_year":2019,"publication_date":"2019-08-20","ids":{"openalex":"https://openalex.org/W2969341076","doi":"https://doi.org/10.1186/s13321-019-0382-3","mag":"2969341076","pmid":"https://pubmed.ncbi.nlm.nih.gov/33430960"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-019-0382-3","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-019-0382-3","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-019-0382-3","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","datacite","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-019-0382-3","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5085011902","display_name":"Simon M\u00fcller","orcid":"https://orcid.org/0000-0003-1684-6994"},"institutions":[{"id":"https://openalex.org/I159176309","display_name":"Universit\u00e4t Hamburg","ror":"https://ror.org/00g30e956","country_code":"DE","type":"education","lineage":["https://openalex.org/I159176309"]},{"id":"https://openalex.org/I884043246","display_name":"Hamburg University of Technology","ror":"https://ror.org/04bs1pb34","country_code":"DE","type":"education","lineage":["https://openalex.org/I884043246"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Simon M\u00fcller","raw_affiliation_strings":["Institute of Thermal Separation Processes, Hamburg University of Technology, Ei\u00dfendorfer Stra\u00dfe 38, 21073, Hamburg, Germany. simon.mueller@tuhh.de","Institute of Thermal Separation Processes, Hamburg University of Technology, Ei\u00dfendorfer Stra\u00dfe 38, 21073, Hamburg, Germany"],"affiliations":[{"raw_affiliation_string":"Institute of Thermal Separation Processes, Hamburg University of Technology, Ei\u00dfendorfer Stra\u00dfe 38, 21073, Hamburg, Germany. simon.mueller@tuhh.de","institution_ids":[]},{"raw_affiliation_string":"Institute of Thermal Separation Processes, Hamburg University of Technology, Ei\u00dfendorfer Stra\u00dfe 38, 21073, Hamburg, Germany","institution_ids":["https://openalex.org/I159176309","https://openalex.org/I884043246"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5085011902"],"corresponding_institution_ids":["https://openalex.org/I159176309","https://openalex.org/I884043246"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1898,"currency":"EUR","value_usd":2046},"fwci":1.7816,"has_fulltext":true,"cited_by_count":43,"citation_normalized_percentile":{"value":0.83473468,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":96,"max":100},"biblio":{"volume":"11","issue":"1","first_page":"57","last_page":"57"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12852","display_name":"Chemical Thermodynamics and Molecular Structure","score":0.9994000196456909,"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"}},"topics":[{"id":"https://openalex.org/T12852","display_name":"Chemical Thermodynamics and Molecular Structure","score":0.9994000196456909,"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"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9983999729156494,"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/T12358","display_name":"Thermal and Kinetic Analysis","score":0.9983999729156494,"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/unifac","display_name":"UNIFAC","score":0.7342795729637146},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7110701203346252},{"id":"https://openalex.org/keywords/fragmentation","display_name":"Fragmentation (computing)","score":0.6246515512466431},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.6073782444000244},{"id":"https://openalex.org/keywords/fragment","display_name":"Fragment (logic)","score":0.5780860185623169},{"id":"https://openalex.org/keywords/a-priori-and-a-posteriori","display_name":"A priori and a posteriori","score":0.562702476978302},{"id":"https://openalex.org/keywords/group","display_name":"Group (periodic table)","score":0.5460132360458374},{"id":"https://openalex.org/keywords/heuristic","display_name":"Heuristic","score":0.5068090558052063},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.40072324872016907},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.3279818594455719},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.21072903275489807},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.15640321373939514},{"id":"https://openalex.org/keywords/activity-coefficient","display_name":"Activity coefficient","score":0.11530259251594543},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.08726760745048523}],"concepts":[{"id":"https://openalex.org/C187434265","wikidata":"https://www.wikidata.org/wiki/Q906212","display_name":"UNIFAC","level":4,"score":0.7342795729637146},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7110701203346252},{"id":"https://openalex.org/C191015642","wikidata":"https://www.wikidata.org/wiki/Q1132459","display_name":"Fragmentation (computing)","level":2,"score":0.6246515512466431},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.6073782444000244},{"id":"https://openalex.org/C2776235265","wikidata":"https://www.wikidata.org/wiki/Q18392052","display_name":"Fragment (logic)","level":2,"score":0.5780860185623169},{"id":"https://openalex.org/C75553542","wikidata":"https://www.wikidata.org/wiki/Q178161","display_name":"A priori and a posteriori","level":2,"score":0.562702476978302},{"id":"https://openalex.org/C2781311116","wikidata":"https://www.wikidata.org/wiki/Q83306","display_name":"Group (periodic table)","level":2,"score":0.5460132360458374},{"id":"https://openalex.org/C173801870","wikidata":"https://www.wikidata.org/wiki/Q201413","display_name":"Heuristic","level":2,"score":0.5068090558052063},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.40072324872016907},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.3279818594455719},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.21072903275489807},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.15640321373939514},{"id":"https://openalex.org/C170961132","wikidata":"https://www.wikidata.org/wiki/Q745224","display_name":"Activity coefficient","level":3,"score":0.11530259251594543},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.08726760745048523},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","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/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0},{"id":"https://openalex.org/C184651966","wikidata":"https://www.wikidata.org/wiki/Q906356","display_name":"Aqueous solution","level":2,"score":0.0}],"mesh":[],"locations_count":6,"locations":[{"id":"doi:10.1186/s13321-019-0382-3","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-019-0382-3","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-019-0382-3","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:33430960","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/33430960","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 cheminformatics","raw_type":null},{"id":"pmh:oai:doaj.org/article:de336f478c1741418ef97b2bb319f9f6","is_oa":true,"landing_page_url":"https://doaj.org/article/de336f478c1741418ef97b2bb319f9f6","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 11, Iss 1, Pp 1-12 (2019)","raw_type":"article"},{"id":"pmh:oai:null:11420/3353","is_oa":true,"landing_page_url":"http://hdl.handle.net/11420/3353","pdf_url":null,"source":{"id":"https://openalex.org/S4306401751","display_name":"tub.dok (Hamburg University of Technology)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I884043246","host_organization_name":"Hamburg University of Technology","host_organization_lineage":["https://openalex.org/I884043246"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Journal Article"},{"id":"pmh:oai:pubmedcentral.nih.gov:6701077","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/6701077","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Cheminform","raw_type":"Text"},{"id":"doi:10.15480/882.2403","is_oa":true,"landing_page_url":"https://doi.org/10.15480/882.2403","pdf_url":null,"source":{"id":"https://openalex.org/S7407052987","display_name":"TUHH Open Research","issn_l":null,"issn":[],"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"article-journal"}],"best_oa_location":{"id":"doi:10.1186/s13321-019-0382-3","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-019-0382-3","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-019-0382-3","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/9","display_name":"Industry, innovation and infrastructure","score":0.6600000262260437}],"awards":[{"id":"https://openalex.org/G4844156416","display_name":null,"funder_award_id":"392323616","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G5106512922","display_name":null,"funder_award_id":"Deutsche Forschungsgemeinschaft (DFG","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G5181152168","display_name":null,"funder_award_id":"Projektnummer 392323616","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G7747016121","display_name":null,"funder_award_id":"Projektnummer","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"},{"id":"https://openalex.org/G8330397625","display_name":null,"funder_award_id":"Funding","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"}],"funders":[{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2969341076.pdf","grobid_xml":"https://content.openalex.org/works/W2969341076.grobid-xml"},"referenced_works_count":34,"referenced_works":["https://openalex.org/W1535860971","https://openalex.org/W1582246220","https://openalex.org/W1970757541","https://openalex.org/W1979015187","https://openalex.org/W1980352552","https://openalex.org/W1999820454","https://openalex.org/W2007832879","https://openalex.org/W2018459986","https://openalex.org/W2034610557","https://openalex.org/W2036819472","https://openalex.org/W2045270356","https://openalex.org/W2046319413","https://openalex.org/W2048139317","https://openalex.org/W2052964116","https://openalex.org/W2060560613","https://openalex.org/W2062813588","https://openalex.org/W2064682488","https://openalex.org/W2084691890","https://openalex.org/W2087997638","https://openalex.org/W2113025130","https://openalex.org/W2118084299","https://openalex.org/W2154772958","https://openalex.org/W2197243123","https://openalex.org/W2219397146","https://openalex.org/W2289542121","https://openalex.org/W2319395609","https://openalex.org/W2320245338","https://openalex.org/W2326981772","https://openalex.org/W2341510692","https://openalex.org/W2355814361","https://openalex.org/W2612239676","https://openalex.org/W2622206241","https://openalex.org/W2809023444","https://openalex.org/W2996441314"],"related_works":["https://openalex.org/W2044194432","https://openalex.org/W35716725","https://openalex.org/W2376052787","https://openalex.org/W2069917279","https://openalex.org/W2544903797","https://openalex.org/W2060826856","https://openalex.org/W2263929114","https://openalex.org/W1986976005","https://openalex.org/W2074431117","https://openalex.org/W2321629676"],"abstract_inverted_index":{"A":[0],"priori":[1],"calculation":[2],"of":[3,36,43,59,68,72,95,134,152,165,190],"thermophysical":[4],"properties":[5],"and":[6,57],"predictive":[7],"thermodynamic":[8],"models":[9],"can":[10],"be":[11],"very":[12],"helpful":[13],"for":[14,137],"developing":[15],"new":[16,60],"industrial":[17],"processes.":[18],"Group":[19,147],"contribution":[20,62,142],"methods":[21,63],"link":[22],"the":[23,41,44,54,81,93,96,119,140,153,169,184],"target":[24],"property":[25],"to":[26,76,79,87,130,197],"contributions":[27],"based":[28,64],"on":[29,65,176],"chemical":[30],"groups":[31,97],"or":[32],"other":[33],"molecular":[34],"subunits":[35,48],"a":[37,132,156,177],"given":[38],"molecule.":[39],"However,":[40],"fragmentation":[42,109],"molecule":[45],"into":[46],"its":[47],"is":[49,75,181],"usually":[50],"done":[51],"manually":[52],"impeding":[53],"fast":[55],"testing":[56],"development":[58],"group":[61,141],"large":[66],"databases":[67],"molecules.":[69],"The":[70,111],"aim":[71],"this":[73],"work":[74],"develop":[77],"strategies":[78,104],"overcome":[80],"challenges":[82],"that":[83,160,183],"arise":[84],"when":[85,173],"attempting":[86],"fragment":[88,131],"molecules":[89,136,170],"automatically":[90],"while":[91,118],"keeping":[92],"definition":[94],"as":[98,100],"simple":[99],"possible.":[101],"Furthermore,":[102,172],"these":[103],"are":[105,128,163,188],"implemented":[106],"in":[107],"two":[108],"algorithms.":[110],"first":[112],"algorithm":[113,121],"finds":[114,122],"only":[115],"one":[116],"solution":[117],"second":[120],"all":[123,168],"possible":[124,196],"fragmentations.":[125],"Both":[126],"algorithms":[127,162,187],"tested":[129],"database":[133,158,179],"20,000+":[135],"use":[138],"with":[139,155],"model":[143],"Universal":[144],"Quasichemical":[145],"Functional":[146],"Activity":[148],"Coefficients":[149],"(UNIFAC).":[150],"Comparison":[151],"results":[154],"reference":[157],"shows":[159],"both":[161],"capable":[164,189],"successfully":[166],"fragmenting":[167,191],"automatically.":[171],"applying":[174],"them":[175],"larger":[178],"it":[180],"shown,":[182],"newly":[185],"developed":[186],"structures":[192],"previously":[193],"thought":[194],"not":[195],"fragment.":[198]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":6},{"year":2024,"cited_by_count":9},{"year":2023,"cited_by_count":9},{"year":2022,"cited_by_count":7},{"year":2021,"cited_by_count":6},{"year":2020,"cited_by_count":3}],"updated_date":"2026-03-20T23:20:44.827607","created_date":"2025-10-10T00:00:00"}