{"id":"https://openalex.org/W2090582962","doi":"https://doi.org/10.1186/1758-2946-3-s1-p11","title":"Searching substructures in fragment spaces","display_name":"Searching substructures in fragment spaces","publication_year":2011,"publication_date":"2011-04-19","ids":{"openalex":"https://openalex.org/W2090582962","doi":"https://doi.org/10.1186/1758-2946-3-s1-p11","mag":"2090582962"},"language":"en","primary_location":{"id":"doi:10.1186/1758-2946-3-s1-p11","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-3-s1-p11","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-3-S1-P11","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","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-3-S1-P11","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5106861083","display_name":"H-C Ehrlich","orcid":null},"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/I70451448","display_name":"HAW Hamburg","ror":"https://ror.org/00fkqwx76","country_code":"DE","type":"education","lineage":["https://openalex.org/I70451448"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"H-C Ehrlich","raw_affiliation_strings":["Center for Bioinformatics, University of Hamburg, 20146, Hamburg, Germany","Center for Bioinformatics, University of Hamburg Hamburg, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center for Bioinformatics, University of Hamburg, 20146, Hamburg, Germany","institution_ids":["https://openalex.org/I159176309"]},{"raw_affiliation_string":"Center for Bioinformatics, University of Hamburg Hamburg, Germany","institution_ids":["https://openalex.org/I159176309","https://openalex.org/I70451448"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5083205378","display_name":"Matthias Rarey","orcid":"https://orcid.org/0000-0002-9553-6531"},"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/I70451448","display_name":"HAW Hamburg","ror":"https://ror.org/00fkqwx76","country_code":"DE","type":"education","lineage":["https://openalex.org/I70451448"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"M Rarey","raw_affiliation_strings":["Center for Bioinformatics, University of Hamburg, 20146, Hamburg, Germany","Center for Bioinformatics, University of Hamburg Hamburg, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center for Bioinformatics, University of Hamburg, 20146, Hamburg, Germany","institution_ids":["https://openalex.org/I159176309"]},{"raw_affiliation_string":"Center for Bioinformatics, University of Hamburg Hamburg, Germany","institution_ids":["https://openalex.org/I159176309","https://openalex.org/I70451448"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":0.0,"has_fulltext":true,"cited_by_count":2,"citation_normalized_percentile":{"value":0.14718805,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"3","issue":"S1","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9983000159263611,"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":0.9983000159263611,"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/T12292","display_name":"Graph Theory and Algorithms","score":0.9855999946594238,"subfield":{"id":"https://openalex.org/subfields/1707","display_name":"Computer Vision and Pattern Recognition"},"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":0.961899995803833,"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/fragment","display_name":"Fragment (logic)","score":0.8916186094284058},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7337677478790283},{"id":"https://openalex.org/keywords/enumeration","display_name":"Enumeration","score":0.7307289838790894},{"id":"https://openalex.org/keywords/combinatorial-explosion","display_name":"Combinatorial explosion","score":0.6474254131317139},{"id":"https://openalex.org/keywords/task","display_name":"Task (project management)","score":0.5661340355873108},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.5159155130386353},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.4842934012413025},{"id":"https://openalex.org/keywords/selection","display_name":"Selection (genetic algorithm)","score":0.4648439288139343},{"id":"https://openalex.org/keywords/data-structure","display_name":"Data structure","score":0.43921148777008057},{"id":"https://openalex.org/keywords/space","display_name":"Space (punctuation)","score":0.437759667634964},{"id":"https://openalex.org/keywords/product","display_name":"Product (mathematics)","score":0.4219251275062561},{"id":"https://openalex.org/keywords/face","display_name":"Face (sociological concept)","score":0.41792696714401245},{"id":"https://openalex.org/keywords/character","display_name":"Character (mathematics)","score":0.41290533542633057},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.38479745388031006},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.37588343024253845},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.2237999141216278},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.20630565285682678},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.19028252363204956},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.08172744512557983}],"concepts":[{"id":"https://openalex.org/C2776235265","wikidata":"https://www.wikidata.org/wiki/Q18392052","display_name":"Fragment (logic)","level":2,"score":0.8916186094284058},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7337677478790283},{"id":"https://openalex.org/C156340839","wikidata":"https://www.wikidata.org/wiki/Q2704791","display_name":"Enumeration","level":2,"score":0.7307289838790894},{"id":"https://openalex.org/C115908005","wikidata":"https://www.wikidata.org/wiki/Q2668364","display_name":"Combinatorial explosion","level":2,"score":0.6474254131317139},{"id":"https://openalex.org/C2780451532","wikidata":"https://www.wikidata.org/wiki/Q759676","display_name":"Task (project management)","level":2,"score":0.5661340355873108},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.5159155130386353},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.4842934012413025},{"id":"https://openalex.org/C81917197","wikidata":"https://www.wikidata.org/wiki/Q628760","display_name":"Selection (genetic algorithm)","level":2,"score":0.4648439288139343},{"id":"https://openalex.org/C162319229","wikidata":"https://www.wikidata.org/wiki/Q175263","display_name":"Data structure","level":2,"score":0.43921148777008057},{"id":"https://openalex.org/C2778572836","wikidata":"https://www.wikidata.org/wiki/Q380933","display_name":"Space (punctuation)","level":2,"score":0.437759667634964},{"id":"https://openalex.org/C90673727","wikidata":"https://www.wikidata.org/wiki/Q901718","display_name":"Product (mathematics)","level":2,"score":0.4219251275062561},{"id":"https://openalex.org/C2779304628","wikidata":"https://www.wikidata.org/wiki/Q3503480","display_name":"Face (sociological concept)","level":2,"score":0.41792696714401245},{"id":"https://openalex.org/C2780861071","wikidata":"https://www.wikidata.org/wiki/Q1062934","display_name":"Character (mathematics)","level":2,"score":0.41290533542633057},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.38479745388031006},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.37588343024253845},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.2237999141216278},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.20630565285682678},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.19028252363204956},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.08172744512557983},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0},{"id":"https://openalex.org/C162324750","wikidata":"https://www.wikidata.org/wiki/Q8134","display_name":"Economics","level":0,"score":0.0},{"id":"https://openalex.org/C144024400","wikidata":"https://www.wikidata.org/wiki/Q21201","display_name":"Sociology","level":0,"score":0.0},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0},{"id":"https://openalex.org/C187736073","wikidata":"https://www.wikidata.org/wiki/Q2920921","display_name":"Management","level":1,"score":0.0},{"id":"https://openalex.org/C36289849","wikidata":"https://www.wikidata.org/wiki/Q34749","display_name":"Social science","level":1,"score":0.0},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0}],"mesh":[],"locations_count":3,"locations":[{"id":"doi:10.1186/1758-2946-3-s1-p11","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-3-s1-p11","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-3-S1-P11","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":"pmh:oai:doaj.org/article:61160c1cdfac489bb61b6c9843bca32d","is_oa":false,"landing_page_url":"https://doaj.org/article/61160c1cdfac489bb61b6c9843bca32d","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 3, Iss Suppl 1, p P11 (2011)","raw_type":"article"},{"id":"pmh:oai:europepmc.org:2091945","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3083565","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"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":null,"raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/1758-2946-3-s1-p11","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-3-s1-p11","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/1758-2946-3-S1-P11","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":[{"score":0.7099999785423279,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2090582962.pdf","grobid_xml":"https://content.openalex.org/works/W2090582962.grobid-xml"},"referenced_works_count":5,"referenced_works":["https://openalex.org/W1578639442","https://openalex.org/W1999820454","https://openalex.org/W2022476850","https://openalex.org/W2126359798","https://openalex.org/W2147405597"],"related_works":["https://openalex.org/W108845024","https://openalex.org/W4300125793","https://openalex.org/W2578985712","https://openalex.org/W2406961474","https://openalex.org/W2143566611","https://openalex.org/W2013740965","https://openalex.org/W588267724","https://openalex.org/W4297743441","https://openalex.org/W2952598754","https://openalex.org/W2026779193"],"abstract_inverted_index":{"A":[0],"common":[1],"task":[2],"in":[3,120],"drug":[4],"development":[5],"is":[6,33,99,115,127],"the":[7,37,46,63,72,78,89],"selection":[8],"of":[9,40,45,48,55,65,80,92,96],"compounds":[10],"fulfilling":[11],"specific":[12],"structural":[13,81],"features":[14,82],"from":[15],"a":[16,112],"large":[17,66],"data":[18,28,68],"pool.":[19],"While":[20],"several":[21],"methods":[22],"that":[23,114],"iteratively":[24],"search":[25,75],"through":[26],"such":[27],"sets":[29,69],"exist,":[30],"their":[31,59],"application":[32],"limited":[34],"compared":[35],"to":[36,88,103,117,141],"infinite":[38],"character":[39],"molecular":[41,56],"space.":[42],"The":[43,145],"introduction":[44],"concept":[47],"fragment":[49,142],"spaces":[50],"(FSs),":[51],"which":[52],"are":[53],"composed":[54],"fragments":[57,138],"and":[58,107,134],"connection":[60],"rules,":[61],"made":[62],"representation":[64],"combinatorial":[67,90],"feasible.":[70],"At":[71],"same":[73],"time,":[74],"algorithms":[76],"face":[77],"problem":[79],"spanning":[83],"over":[84],"multiple":[85],"fragments.":[86],"Due":[87],"nature":[91],"FSs,":[93],"an":[94],"enumeration":[95],"all":[97],"products":[98],"impossible.":[100],"In":[101],"order":[102],"overcome":[104],"these":[105],"time":[106],"storage":[108],"issues,":[109],"we":[110],"present":[111],"method":[113,146],"able":[116],"find":[118],"substructures":[119,131],"FSs":[121],"without":[122],"explicit":[123],"product":[124],"enumeration.":[125],"This":[126],"accomplished":[128],"by":[129],"splitting":[130],"into":[132],"subsubstructures":[133],"mapping":[135],"them":[136],"onto":[137],"with":[139],"respect":[140],"connectivity":[143],"rules.":[144],"has":[147],"been":[148],"evaluated":[149],"on":[150],"three":[151],"dif...":[152]},"counts_by_year":[{"year":2021,"cited_by_count":1},{"year":2017,"cited_by_count":1}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}