{"id":"https://openalex.org/W2156079849","doi":"https://doi.org/10.1186/1758-2946-6-27","title":"Expanding the fragrance chemical space for virtual screening","display_name":"Expanding the fragrance chemical space for virtual screening","publication_year":2014,"publication_date":"2014-05-22","ids":{"openalex":"https://openalex.org/W2156079849","doi":"https://doi.org/10.1186/1758-2946-6-27","mag":"2156079849","pmid":"https://pubmed.ncbi.nlm.nih.gov/24876890"},"language":"en","primary_location":{"id":"doi:10.1186/1758-2946-6-27","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-6-27","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-6-27","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","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-6-27","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5053078698","display_name":"Lars Ruddigkeit","orcid":null},"institutions":[{"id":"https://openalex.org/I118564535","display_name":"University of Bern","ror":"https://ror.org/02k7v4d05","country_code":"CH","type":"education","lineage":["https://openalex.org/I118564535"]}],"countries":["CH"],"is_corresponding":true,"raw_author_name":"Lars Ruddigkeit","raw_affiliation_strings":["Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, 3012 Bern, Switzerland","Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, 3012, Bern, Switzerland"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, 3012 Bern, Switzerland","institution_ids":["https://openalex.org/I118564535"]},{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, 3012, Bern, Switzerland","institution_ids":["https://openalex.org/I118564535"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5004141939","display_name":"Mahendra Awale","orcid":"https://orcid.org/0000-0002-0611-6552"},"institutions":[{"id":"https://openalex.org/I118564535","display_name":"University of Bern","ror":"https://ror.org/02k7v4d05","country_code":"CH","type":"education","lineage":["https://openalex.org/I118564535"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Mahendra Awale","raw_affiliation_strings":["Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, 3012 Bern, Switzerland","Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, 3012, Bern, Switzerland"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, 3012 Bern, Switzerland","institution_ids":["https://openalex.org/I118564535"]},{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, 3012, Bern, Switzerland","institution_ids":["https://openalex.org/I118564535"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5040848839","display_name":"Jean\u2010Louis Reymond","orcid":"https://orcid.org/0000-0003-2724-2942"},"institutions":[{"id":"https://openalex.org/I118564535","display_name":"University of Bern","ror":"https://ror.org/02k7v4d05","country_code":"CH","type":"education","lineage":["https://openalex.org/I118564535"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Jean-Louis Reymond","raw_affiliation_strings":["Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, 3012 Bern, Switzerland","Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, 3012, Bern, Switzerland"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, 3012 Bern, Switzerland","institution_ids":["https://openalex.org/I118564535"]},{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, 3012, Bern, Switzerland","institution_ids":["https://openalex.org/I118564535"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5053078698"],"corresponding_institution_ids":["https://openalex.org/I118564535"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":2.4427,"has_fulltext":true,"cited_by_count":45,"citation_normalized_percentile":{"value":0.88361648,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"6","issue":"1","first_page":"27","last_page":"27"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10971","display_name":"Olfactory and Sensory Function Studies","score":0.9997000098228455,"subfield":{"id":"https://openalex.org/subfields/2809","display_name":"Sensory Systems"},"field":{"id":"https://openalex.org/fields/28","display_name":"Neuroscience"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10971","display_name":"Olfactory and Sensory Function Studies","score":0.9997000098228455,"subfield":{"id":"https://openalex.org/subfields/2809","display_name":"Sensory Systems"},"field":{"id":"https://openalex.org/fields/28","display_name":"Neuroscience"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11667","display_name":"Advanced Chemical Sensor Technologies","score":0.9896000027656555,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11407","display_name":"Innovative Microfluidic and Catalytic Techniques Innovation","score":0.9700999855995178,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.6301040649414062},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6054828763008118},{"id":"https://openalex.org/keywords/space","display_name":"Space (punctuation)","score":0.575953483581543},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.5535385012626648},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.4554559290409088},{"id":"https://openalex.org/keywords/world-wide-web","display_name":"World Wide Web","score":0.32599854469299316},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.17923882603645325},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.1513645052909851}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.6301040649414062},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6054828763008118},{"id":"https://openalex.org/C2778572836","wikidata":"https://www.wikidata.org/wiki/Q380933","display_name":"Space (punctuation)","level":2,"score":0.575953483581543},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.5535385012626648},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.4554559290409088},{"id":"https://openalex.org/C136764020","wikidata":"https://www.wikidata.org/wiki/Q466","display_name":"World Wide Web","level":1,"score":0.32599854469299316},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.17923882603645325},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.1513645052909851},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","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":4,"locations":[{"id":"doi:10.1186/1758-2946-6-27","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-6-27","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-6-27","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:24876890","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24876890","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:boris.unibe.ch:60007","is_oa":true,"landing_page_url":"https://boris.unibe.ch/60007/","pdf_url":null,"source":{"id":"https://openalex.org/S4306401086","display_name":"Bern Open Repository and Information System (University of Bern)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I118564535","host_organization_name":"University of Bern","host_organization_lineage":["https://openalex.org/I118564535"],"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":"Ruddigkeit, Lars; Awale, Mahendra; Reymond, Jean-Louis (2014). Expanding the fragrance chemical space for virtual screening. Journal of cheminformatics, 6(1), p. 27. Springer 10.1186/1758-2946-6-27 <http://dx.doi.org/10.1186/1758-2946-6-27>","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:europepmc.org:3010518","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4037718","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:10.1186/1758-2946-6-27","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-6-27","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-6-27","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":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320310992","display_name":"University of Bern","ror":"https://ror.org/02k7v4d05"},{"id":"https://openalex.org/F4320320924","display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung","ror":"https://ror.org/00yjd3n13"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2156079849.pdf","grobid_xml":"https://content.openalex.org/works/W2156079849.grobid-xml"},"referenced_works_count":62,"referenced_works":["https://openalex.org/W67026321","https://openalex.org/W399741643","https://openalex.org/W1489930486","https://openalex.org/W1530147693","https://openalex.org/W1532903100","https://openalex.org/W1572194202","https://openalex.org/W1597224949","https://openalex.org/W1966613725","https://openalex.org/W1981622697","https://openalex.org/W1982814660","https://openalex.org/W1988037271","https://openalex.org/W1990555250","https://openalex.org/W1990683923","https://openalex.org/W1996100382","https://openalex.org/W2000932001","https://openalex.org/W2001424887","https://openalex.org/W2022478977","https://openalex.org/W2025948031","https://openalex.org/W2027482274","https://openalex.org/W2029171681","https://openalex.org/W2031159640","https://openalex.org/W2036831677","https://openalex.org/W2037925204","https://openalex.org/W2038617772","https://openalex.org/W2048045312","https://openalex.org/W2054708939","https://openalex.org/W2060153789","https://openalex.org/W2062450879","https://openalex.org/W2072444571","https://openalex.org/W2075043416","https://openalex.org/W2076459491","https://openalex.org/W2078293348","https://openalex.org/W2083051183","https://openalex.org/W2095285023","https://openalex.org/W2096541451","https://openalex.org/W2097186487","https://openalex.org/W2100646932","https://openalex.org/W2110791536","https://openalex.org/W2111274534","https://openalex.org/W2114704115","https://openalex.org/W2124046204","https://openalex.org/W2127219207","https://openalex.org/W2127553917","https://openalex.org/W2129411266","https://openalex.org/W2129460515","https://openalex.org/W2131076169","https://openalex.org/W2140972311","https://openalex.org/W2144349353","https://openalex.org/W2145751091","https://openalex.org/W2146453976","https://openalex.org/W2146677119","https://openalex.org/W2151971404","https://openalex.org/W2153693853","https://openalex.org/W2161659751","https://openalex.org/W2161782568","https://openalex.org/W2167217849","https://openalex.org/W2206840988","https://openalex.org/W2316278736","https://openalex.org/W4236248134","https://openalex.org/W4236969903","https://openalex.org/W4252970948","https://openalex.org/W4293769273"],"related_works":["https://openalex.org/W2748952813","https://openalex.org/W2902857455","https://openalex.org/W4212982662","https://openalex.org/W2161782568","https://openalex.org/W3185720802","https://openalex.org/W2072444571","https://openalex.org/W2009937564","https://openalex.org/W4318472429","https://openalex.org/W1973079533","https://openalex.org/W2345388732"],"abstract_inverted_index":{"The":[0,77],"properties":[1],"of":[2,53,71,80,92,97,109,116,145],"fragrance":[3,134,152],"molecules":[4,48,66],"in":[5,114],"the":[6,42,117,138,143,146,151],"public":[7],"databases":[8,82],"SuperScent":[9],"and":[10,41,61,100,106,119],"Flavornet":[11],"were":[12,83],"analyzed":[13],"to":[14,68,129,149],"define":[15],"a":[16,90],"\"fragrance-like\"":[17],"(FL)":[18],"property":[19],"range":[20],"(Heavy":[21],"Atom":[22],"Count":[23],"\u2264":[24,34,39],"21,":[25],"only":[26],"C,":[27,72],"H,":[28],"O,":[29,74],"S,":[30,75],"(O":[31],"+":[32],"S)":[33],"3,":[35],"Hydrogen":[36],"Bond":[37],"Donor":[38],"1)":[40],"corresponding":[43],"chemical":[44,153],"space":[45],"including":[46],"FL":[47,78,140],"from":[49,137],"PubChem":[50],"(NIH":[51],"repository":[52],"molecules),":[54,57,60],"ChEMBL":[55],"(bioactive":[56],"ZINC":[58],"(drug-like":[59],"GDB-13":[62],"(all":[63],"possible":[64],"organic":[65],"up":[67],"13":[69],"atoms":[70],"N,":[73],"Cl).":[76],"subsets":[79],"these":[81],"classified":[84],"by":[85],"MQN":[86],"(Molecular":[87],"Quantum":[88],"Numbers,":[89],"set":[91],"42":[93],"integer":[94],"value":[95],"descriptors":[96],"molecular":[98],"structure)":[99],"formatted":[101],"for":[102],"fast":[103],"MQN-similarity":[104,126],"searching":[105],"interactive":[107],"exploration":[108],"color-coded":[110],"principal":[111],"component":[112],"maps":[113],"form":[115],"FL-mapplet":[118],"FL-browser":[120],"applications":[121],"freely":[122],"available":[123],"at":[124],"http://www.gdb.unibe.ch.":[125],"is":[127],"shown":[128],"efficiently":[130],"recover":[131],"15":[132],"different":[133,139],"molecule":[135],"families":[136],"subsets,":[141],"demonstrating":[142],"relevance":[144],"MQN-based":[147],"tool":[148],"explore":[150],"space.":[154]},"counts_by_year":[{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":5},{"year":2020,"cited_by_count":4},{"year":2019,"cited_by_count":8},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":4},{"year":2015,"cited_by_count":5},{"year":2014,"cited_by_count":2}],"updated_date":"2026-04-21T08:09:41.155169","created_date":"2025-10-10T00:00:00"}