{"id":"https://openalex.org/W2950160930","doi":"https://doi.org/10.1186/s13321-017-0252-9","title":"Molecular structures enumeration and virtual screening in the chemical space with RetroPath2.0","display_name":"Molecular structures enumeration and virtual screening in the chemical space with RetroPath2.0","publication_year":2017,"publication_date":"2017-12-01","ids":{"openalex":"https://openalex.org/W2950160930","doi":"https://doi.org/10.1186/s13321-017-0252-9","mag":"2950160930","pmid":"https://pubmed.ncbi.nlm.nih.gov/29260340"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-017-0252-9","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-017-0252-9","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-017-0252-9","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/track/pdf/10.1186/s13321-017-0252-9","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5040739635","display_name":"Mathilde Koch","orcid":"https://orcid.org/0000-0002-8924-3513"},"institutions":[{"id":"https://openalex.org/I22248866","display_name":"AgroParisTech","ror":"https://ror.org/02kbmgc12","country_code":"FR","type":"education","lineage":["https://openalex.org/I22248866","https://openalex.org/I277688954"]},{"id":"https://openalex.org/I277688954","display_name":"Universit\u00e9 Paris-Saclay","ror":"https://ror.org/03xjwb503","country_code":"FR","type":"education","lineage":["https://openalex.org/I277688954"]},{"id":"https://openalex.org/I3017594750","display_name":"Microbiologie de l\u2019alimentation au service de la sant\u00e9","ror":"https://ror.org/0471cyx86","country_code":"FR","type":"facility","lineage":["https://openalex.org/I22248866","https://openalex.org/I277688954","https://openalex.org/I277688954","https://openalex.org/I3017594750","https://openalex.org/I4210088668","https://openalex.org/I4210099460"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Mathilde Koch","raw_affiliation_strings":["Micalis Institute, INRA, AgroParisTech, Universit\u00e9 Paris-Saclay, 78350, Jouy-en-Josas, France","Universit\u00e9 Paris Saclay (COmUE) (Espace Technologique, B\u00e2t. Discovery - RD 128 - 2\u00e8 \u00e9t\u00e9tage, 91190 Saint-Aubin - France)","MICALIS - MICrobiologie de l'ALImentation au Service de la Sant\u00e9 (F-78350 JOUY-EN-JOSAS - France)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Micalis Institute, INRA, AgroParisTech, Universit\u00e9 Paris-Saclay, 78350, Jouy-en-Josas, France","institution_ids":["https://openalex.org/I3017594750","https://openalex.org/I22248866","https://openalex.org/I277688954"]},{"raw_affiliation_string":"Universit\u00e9 Paris Saclay (COmUE) (Espace Technologique, B\u00e2t. Discovery - RD 128 - 2\u00e8 \u00e9t\u00e9tage, 91190 Saint-Aubin - France)","institution_ids":["https://openalex.org/I277688954"]},{"raw_affiliation_string":"MICALIS - MICrobiologie de l'ALImentation au Service de la Sant\u00e9 (F-78350 JOUY-EN-JOSAS - France)","institution_ids":["https://openalex.org/I3017594750"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5085057886","display_name":"Thomas Duigou","orcid":"https://orcid.org/0000-0002-2649-2950"},"institutions":[{"id":"https://openalex.org/I22248866","display_name":"AgroParisTech","ror":"https://ror.org/02kbmgc12","country_code":"FR","type":"education","lineage":["https://openalex.org/I22248866","https://openalex.org/I277688954"]},{"id":"https://openalex.org/I277688954","display_name":"Universit\u00e9 Paris-Saclay","ror":"https://ror.org/03xjwb503","country_code":"FR","type":"education","lineage":["https://openalex.org/I277688954"]},{"id":"https://openalex.org/I3017594750","display_name":"Microbiologie de l\u2019alimentation au service de la sant\u00e9","ror":"https://ror.org/0471cyx86","country_code":"FR","type":"facility","lineage":["https://openalex.org/I22248866","https://openalex.org/I277688954","https://openalex.org/I277688954","https://openalex.org/I3017594750","https://openalex.org/I4210088668","https://openalex.org/I4210099460"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Thomas Duigou","raw_affiliation_strings":["Micalis Institute, INRA, AgroParisTech, Universit\u00e9 Paris-Saclay, 78350, Jouy-en-Josas, France","MICALIS - MICrobiologie de l'ALImentation au Service de la Sant\u00e9 (F-78350 JOUY-EN-JOSAS - France)","Universit\u00e9 Paris Saclay (COmUE) (Espace Technologique, B\u00e2t. Discovery - RD 128 - 2\u00e8 \u00e9t\u00e9tage, 91190 Saint-Aubin - France)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Micalis Institute, INRA, AgroParisTech, Universit\u00e9 Paris-Saclay, 78350, Jouy-en-Josas, France","institution_ids":["https://openalex.org/I3017594750","https://openalex.org/I22248866","https://openalex.org/I277688954"]},{"raw_affiliation_string":"MICALIS - MICrobiologie de l'ALImentation au Service de la Sant\u00e9 (F-78350 JOUY-EN-JOSAS - France)","institution_ids":["https://openalex.org/I3017594750"]},{"raw_affiliation_string":"Universit\u00e9 Paris Saclay (COmUE) (Espace Technologique, B\u00e2t. Discovery - RD 128 - 2\u00e8 \u00e9t\u00e9tage, 91190 Saint-Aubin - France)","institution_ids":["https://openalex.org/I277688954"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026535521","display_name":"Pablo Carbonell","orcid":"https://orcid.org/0000-0002-0993-5625"},"institutions":[{"id":"https://openalex.org/I28407311","display_name":"University of Manchester","ror":"https://ror.org/027m9bs27","country_code":"GB","type":"education","lineage":["https://openalex.org/I28407311"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Pablo Carbonell","raw_affiliation_strings":["SYNBIOCHEM Centre, Manchester Institute of Biotechnology, University of Manchester, 131 Princess Street, Manchester, M1 7DN, UK","SYNBIOCHEM Centre, Manchester Institute of Biotechnology (United Kingdom)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"SYNBIOCHEM Centre, Manchester Institute of Biotechnology, University of Manchester, 131 Princess Street, Manchester, M1 7DN, UK","institution_ids":["https://openalex.org/I28407311"]},{"raw_affiliation_string":"SYNBIOCHEM Centre, Manchester Institute of Biotechnology (United Kingdom)","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5052158750","display_name":"Jean\u2010Loup Faulon","orcid":"https://orcid.org/0000-0003-4274-2953"},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I277688954","display_name":"Universit\u00e9 Paris-Saclay","ror":"https://ror.org/03xjwb503","country_code":"FR","type":"education","lineage":["https://openalex.org/I277688954"]},{"id":"https://openalex.org/I28407311","display_name":"University of Manchester","ror":"https://ror.org/027m9bs27","country_code":"GB","type":"education","lineage":["https://openalex.org/I28407311"]},{"id":"https://openalex.org/I3017594750","display_name":"Microbiologie de l\u2019alimentation au service de la sant\u00e9","ror":"https://ror.org/0471cyx86","country_code":"FR","type":"facility","lineage":["https://openalex.org/I22248866","https://openalex.org/I277688954","https://openalex.org/I277688954","https://openalex.org/I3017594750","https://openalex.org/I4210088668","https://openalex.org/I4210099460"]},{"id":"https://openalex.org/I4210096708","display_name":"G\u00e9nomique M\u00e9tabolique du Genoscope","ror":"https://ror.org/00xc55v17","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I2738703131","https://openalex.org/I2738703131","https://openalex.org/I277688954","https://openalex.org/I4210096427","https://openalex.org/I4210096708","https://openalex.org/I4210113668","https://openalex.org/I88467170"]}],"countries":["FR","GB"],"is_corresponding":true,"raw_author_name":"Jean-Loup Faulon","raw_affiliation_strings":["CNRS-UMR8030/Laboratoire iSSB, Universit\u00e9 Paris-Saclay, 91000, \u00c9vry, France. jean-loup.faulon@inra.fr","Micalis Institute, INRA, AgroParisTech, Universit\u00e9 Paris-Saclay, 78350, Jouy-en-Josas, France. jean-loup.faulon@inra.fr","SYNBIOCHEM Centre, Manchester Institute of Biotechnology, University of Manchester, 131 Princess Street, Manchester, M1 7DN, UK. jean-loup.faulon@inra.fr","UMR 8030 - G\u00e9nomique m\u00e9tabolique (GENOSCOPE, 2 rue Gaston Cr\u00e9mieux 91057 Evry Cedex - France)","Universit\u00e9 Paris Saclay (COmUE) (Espace Technologique, B\u00e2t. Discovery - RD 128 - 2\u00e8 \u00e9t\u00e9tage, 91190 Saint-Aubin - France)","MICALIS - MICrobiologie de l'ALImentation au Service de la Sant\u00e9 (F-78350 JOUY-EN-JOSAS - France)","SYNBIOCHEM Centre, Manchester Institute of Biotechnology (United Kingdom)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CNRS-UMR8030/Laboratoire iSSB, Universit\u00e9 Paris-Saclay, 91000, \u00c9vry, France. jean-loup.faulon@inra.fr","institution_ids":["https://openalex.org/I277688954","https://openalex.org/I1294671590"]},{"raw_affiliation_string":"Micalis Institute, INRA, AgroParisTech, Universit\u00e9 Paris-Saclay, 78350, Jouy-en-Josas, France. jean-loup.faulon@inra.fr","institution_ids":["https://openalex.org/I277688954","https://openalex.org/I3017594750"]},{"raw_affiliation_string":"SYNBIOCHEM Centre, Manchester Institute of Biotechnology, University of Manchester, 131 Princess Street, Manchester, M1 7DN, UK. jean-loup.faulon@inra.fr","institution_ids":["https://openalex.org/I28407311"]},{"raw_affiliation_string":"UMR 8030 - G\u00e9nomique m\u00e9tabolique (GENOSCOPE, 2 rue Gaston Cr\u00e9mieux 91057 Evry Cedex - France)","institution_ids":["https://openalex.org/I4210096708"]},{"raw_affiliation_string":"Universit\u00e9 Paris Saclay (COmUE) (Espace Technologique, B\u00e2t. Discovery - RD 128 - 2\u00e8 \u00e9t\u00e9tage, 91190 Saint-Aubin - France)","institution_ids":["https://openalex.org/I277688954"]},{"raw_affiliation_string":"MICALIS - MICrobiologie de l'ALImentation au Service de la Sant\u00e9 (F-78350 JOUY-EN-JOSAS - France)","institution_ids":["https://openalex.org/I3017594750"]},{"raw_affiliation_string":"SYNBIOCHEM Centre, Manchester Institute of Biotechnology (United Kingdom)","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5052158750"],"corresponding_institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I277688954","https://openalex.org/I28407311","https://openalex.org/I3017594750","https://openalex.org/I4210096708"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":0.7852,"has_fulltext":true,"cited_by_count":22,"citation_normalized_percentile":{"value":0.72509512,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"9","issue":"1","first_page":"64","last_page":"64"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10932","display_name":"Microbial Metabolic Engineering and Bioproduction","score":0.45730000734329224,"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/T10932","display_name":"Microbial Metabolic Engineering and Bioproduction","score":0.45730000734329224,"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/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.19509999454021454,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.08590000122785568,"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/workflow","display_name":"Workflow","score":0.8794913291931152},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.8506461977958679},{"id":"https://openalex.org/keywords/metabolome","display_name":"Metabolome","score":0.7614953517913818},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7454940676689148},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.700396716594696},{"id":"https://openalex.org/keywords/enumeration","display_name":"Enumeration","score":0.6034378409385681},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5156118273735046},{"id":"https://openalex.org/keywords/chemical-database","display_name":"Chemical database","score":0.47609198093414307},{"id":"https://openalex.org/keywords/analytics","display_name":"Analytics","score":0.4435702860355377},{"id":"https://openalex.org/keywords/open-source","display_name":"Open source","score":0.4210275113582611},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.39820852875709534},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.35587263107299805},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.33827072381973267},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.26912522315979004},{"id":"https://openalex.org/keywords/metabolomics","display_name":"Metabolomics","score":0.2350761890411377},{"id":"https://openalex.org/keywords/software","display_name":"Software","score":0.20750799775123596},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.167645663022995},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.1381065547466278},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.09237578511238098}],"concepts":[{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.8794913291931152},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.8506461977958679},{"id":"https://openalex.org/C135870905","wikidata":"https://www.wikidata.org/wiki/Q903667","display_name":"Metabolome","level":3,"score":0.7614953517913818},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7454940676689148},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.700396716594696},{"id":"https://openalex.org/C156340839","wikidata":"https://www.wikidata.org/wiki/Q2704791","display_name":"Enumeration","level":2,"score":0.6034378409385681},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5156118273735046},{"id":"https://openalex.org/C203394866","wikidata":"https://www.wikidata.org/wiki/Q2881060","display_name":"Chemical database","level":2,"score":0.47609198093414307},{"id":"https://openalex.org/C79158427","wikidata":"https://www.wikidata.org/wiki/Q485396","display_name":"Analytics","level":2,"score":0.4435702860355377},{"id":"https://openalex.org/C3018397939","wikidata":"https://www.wikidata.org/wiki/Q3644502","display_name":"Open source","level":3,"score":0.4210275113582611},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.39820852875709534},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.35587263107299805},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.33827072381973267},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.26912522315979004},{"id":"https://openalex.org/C21565614","wikidata":"https://www.wikidata.org/wiki/Q12149006","display_name":"Metabolomics","level":2,"score":0.2350761890411377},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.20750799775123596},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.167645663022995},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.1381065547466278},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.09237578511238098},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","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},{"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/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","level":1,"score":0.0}],"mesh":[],"locations_count":8,"locations":[{"id":"doi:10.1186/s13321-017-0252-9","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-017-0252-9","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-017-0252-9","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:29260340","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/29260340","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:pure.atira.dk:openaire/fc0b39c9-f9e7-483e-ae17-6d7de132b8fa","is_oa":true,"landing_page_url":"https://research.manchester.ac.uk/en/publications/fc0b39c9-f9e7-483e-ae17-6d7de132b8fa","pdf_url":null,"source":{"id":"https://openalex.org/S4306400662","display_name":"Research Explorer (The University of Manchester)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I28407311","host_organization_name":"University of Manchester","host_organization_lineage":["https://openalex.org/I28407311"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Koch, M, Duigou, T, Carbonell, P & Faulon, J-L 2017, 'Molecular structures enumeration and virtual screening in the chemical space with RetroPath2.0', Journal of Cheminformatics, vol. 9, 64. https://doi.org/10.1186/s13321-017-0252-9","raw_type":"info:eu-repo/semantics/publishedVersion"},{"id":"pmh:oai:HAL:hal-02623106v1","is_oa":true,"landing_page_url":"https://hal.inrae.fr/hal-02623106","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL (Le Centre pour la Communication Scientifique Directe)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1294671590","host_organization_name":"Centre National de la Recherche Scientifique","host_organization_lineage":["https://openalex.org/I1294671590"],"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":"https://jcheminf.springeropen.com/","raw_type":"Journal articles"},{"id":"pmh:oai:HAL:hal-04275352v1","is_oa":false,"landing_page_url":"https://hal.science/hal-04275352","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL (Le Centre pour la Communication Scientifique Directe)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1294671590","host_organization_name":"Centre National de la Recherche Scientifique","host_organization_lineage":["https://openalex.org/I1294671590"],"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, 2017, 9 (1), pp.64. ⟨10.1186/s13321-017-0252-9⟩","raw_type":"Journal articles"},{"id":"pmh:oai:doaj.org/article:05ed55beac6d46c4872de25236c9915d","is_oa":true,"landing_page_url":"https://doaj.org/article/05ed55beac6d46c4872de25236c9915d","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":"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 9, Iss 1, Pp 1-17 (2017)","raw_type":"article"},{"id":"pmh:oai:europepmc.org:4650089","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/5736515","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"},{"id":"pmh:oai:pure.atira.dk:publications/fc0b39c9-f9e7-483e-ae17-6d7de132b8fa","is_oa":true,"landing_page_url":"https://www.research.manchester.ac.uk/portal/en/publications/molecular-structures-enumeration-and-virtual-screening-in-the-chemical-space-with-retropath20(fc0b39c9-f9e7-483e-ae17-6d7de132b8fa).html","pdf_url":null,"source":{"id":"https://openalex.org/S4306400662","display_name":"Research Explorer (The University of Manchester)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I28407311","host_organization_name":"University of Manchester","host_organization_lineage":["https://openalex.org/I28407311"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Koch, M, Duigou, T, Carbonell, P & Faulon, J-L 2017, 'Molecular structures enumeration and virtual screening in the chemical space with RetroPath2.0', Journal of Cheminformatics, vol. 9, 64. https://doi.org/10.1186/s13321-017-0252-9","raw_type":"info:eu-repo/semantics/publishedVersion"}],"best_oa_location":{"id":"doi:10.1186/s13321-017-0252-9","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-017-0252-9","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-017-0252-9","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":0.4399999976158142,"display_name":"Industry, innovation and infrastructure","id":"https://metadata.un.org/sdg/9"}],"awards":[{"id":"https://openalex.org/G2243314598","display_name":"CENTRE FOR SYNTHETIC BIOLOGY OF FINE AND SPECIALITY CHEMICALS","funder_award_id":"BB/M017702/1","funder_id":"https://openalex.org/F4320334629","funder_display_name":"Biotechnology and Biological Sciences Research Council"},{"id":"https://openalex.org/G2932793492","display_name":null,"funder_award_id":"EP/N025504/1","funder_id":"https://openalex.org/F4320334629","funder_display_name":"Biotechnology and Biological Sciences Research Council"},{"id":"https://openalex.org/G5741078668","display_name":null,"funder_award_id":"EP/N025504/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G579361868","display_name":null,"funder_award_id":"BB/M017702","funder_id":"https://openalex.org/F4320334629","funder_display_name":"Biotechnology and Biological Sciences Research Council"},{"id":"https://openalex.org/G8235708366","display_name":null,"funder_award_id":"ANR-15-CE1-0008","funder_id":"https://openalex.org/F4320320883","funder_display_name":"Agence Nationale de la Recherche"},{"id":"https://openalex.org/G8338972749","display_name":null,"funder_award_id":"ANR-15-CE21-0008","funder_id":"https://openalex.org/F4320320883","funder_display_name":"Agence Nationale de la Recherche"},{"id":"https://openalex.org/G969512823","display_name":"Towards a Bio-based Manufacturing Platform for High Strength Aramid (Aromatic Polyamide) Synthetic Fibres Using Synthetic Biology","funder_award_id":"EP/N025504/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G995922834","display_name":null,"funder_award_id":"BB/M017702/1","funder_id":"https://openalex.org/F4320334629","funder_display_name":"Biotechnology and Biological Sciences Research Council"}],"funders":[{"id":"https://openalex.org/F4320320883","display_name":"Agence Nationale de la Recherche","ror":"https://ror.org/00rbzpz17"},{"id":"https://openalex.org/F4320332167","display_name":"Directorate for Biological Sciences","ror":"https://ror.org/001xhss06"},{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"},{"id":"https://openalex.org/F4320334629","display_name":"Biotechnology and Biological Sciences Research Council","ror":"https://ror.org/00cwqg982"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2950160930.pdf","grobid_xml":"https://content.openalex.org/works/W2950160930.grobid-xml"},"referenced_works_count":48,"referenced_works":["https://openalex.org/W560846839","https://openalex.org/W1577825084","https://openalex.org/W1598764712","https://openalex.org/W1835740130","https://openalex.org/W1934481644","https://openalex.org/W1952732684","https://openalex.org/W1968954310","https://openalex.org/W1980581986","https://openalex.org/W1989752926","https://openalex.org/W1990451437","https://openalex.org/W1992043510","https://openalex.org/W1997996256","https://openalex.org/W1999227640","https://openalex.org/W2001101330","https://openalex.org/W2004797093","https://openalex.org/W2022664874","https://openalex.org/W2030555543","https://openalex.org/W2040103915","https://openalex.org/W2041874651","https://openalex.org/W2045160307","https://openalex.org/W2063000216","https://openalex.org/W2063028213","https://openalex.org/W2081061641","https://openalex.org/W2086121092","https://openalex.org/W2092448217","https://openalex.org/W2110791536","https://openalex.org/W2114704115","https://openalex.org/W2124737787","https://openalex.org/W2131504364","https://openalex.org/W2141360829","https://openalex.org/W2150779180","https://openalex.org/W2151074799","https://openalex.org/W2158348245","https://openalex.org/W2160000945","https://openalex.org/W2161104773","https://openalex.org/W2165612309","https://openalex.org/W2200017991","https://openalex.org/W2303048226","https://openalex.org/W2308910547","https://openalex.org/W2319614057","https://openalex.org/W2324964582","https://openalex.org/W2466795701","https://openalex.org/W2489959488","https://openalex.org/W2547265256","https://openalex.org/W2621548818","https://openalex.org/W2949078105","https://openalex.org/W4249629601","https://openalex.org/W4253330939"],"related_works":["https://openalex.org/W4232045916","https://openalex.org/W4318472429","https://openalex.org/W4244321733","https://openalex.org/W2000295674","https://openalex.org/W1997389443","https://openalex.org/W2045582289","https://openalex.org/W4405704355","https://openalex.org/W2326230513","https://openalex.org/W2083843551","https://openalex.org/W1973079533"],"abstract_inverted_index":{"BACKGROUND:":[0],"Network":[1],"generation":[2],"tools":[3,28],"coupled":[4],"with":[5,149,172,199],"chemical":[6,118,237],"reaction":[7,107,151,179],"rules":[8,33,152],"have":[9],"been":[10,48,73],"mainly":[11],"developed":[12,74],"for":[13,19,64],"synthesis":[14],"planning":[15],"and":[16,56,125,213,216,239,247],"more":[17],"recently":[18],"metabolic":[20],"engineering.":[21],"Using":[22],"the":[23,52,80,83,117,187,202,236,259,262,266,271],"same":[24],"core":[25,59],"algorithm,":[26],"these":[27],"apply":[29],"a":[30,35,42,65,100,103,121,145,224],"set":[31,37,44,105,122],"of":[32,38,45,67,82,99,106,123,190,226,261],"to":[34,115,136,153,167,211],"source":[36,55,85,246],"compounds,":[39],"stopping":[40],"when":[41],"sink":[43],"compounds":[46],"has":[47,72],"produced.":[49],"When":[50],"using":[51,102,176],"appropriate":[53],"sink,":[54],"rules,":[57],"this":[58,112],"algorithm":[60],"can":[61,94],"be":[62],"used":[63],"variety":[66,225],"applications":[68],"beyond":[69,265],"those":[70],"it":[71,243],"for.":[75],"RESULTS:":[76],"Here,":[77],"we":[78,89,93],"showcase":[79],"use":[81,111,159,212,227,267],"open":[84,245],"workflow":[86,161,198,252],"RetroPath2.0.":[87],"First,":[88],"mathematically":[90],"prove":[91],"that":[92],"generate":[95],"all":[96],"structural":[97],"isomers":[98],"molecule":[101],"reduced":[104],"rules.":[108,180],"We":[109,142,157,207,219],"then":[110],"enumeration":[113],"strategy":[114],"screen":[116],"space":[119],"around":[120,134,147],"monomers":[124],"predict":[126],"their":[127],"glass":[128],"transition":[129],"temperatures,":[130],"as":[131,133],"well":[132],"aminoglycosides":[135,148],"search":[137],"structures":[138],"maximizing":[139],"antibacterial":[140],"activity.":[141],"also":[143],"perform":[144],"screening":[146,234],"enzymatic":[150,178],"ensure":[154],"biosynthetic":[155],"accessibility.":[156],"finally":[158],"our":[160,197],"on":[162,186,250],"an":[163,191,209],"E.":[164,169,192],"coli":[165,170,193],"model":[166],"complete":[168],"metabolome,":[171],"novel":[173,182],"molecules":[174,183],"generated":[175],"promiscuous":[177],"These":[181],"are":[184],"searched":[185],"MS":[188],"spectra":[189],"cell":[194],"lysate":[195],"interfacing":[196],"OpenMS":[200],"through":[201,223],"KNIME":[203],"Analytics":[204],"Platform.":[205],"CONCLUSION:":[206],"provide":[208],"easy":[210],"modify,":[214],"modular,":[215],"open-source":[217],"workflow.":[218],"demonstrate":[220],"its":[221],"versatility":[222],"cases":[228,268],"including":[229],"molecular":[230],"structure":[231],"enumeration,":[232],"virtual":[233],"in":[235,270],"space,":[238],"metabolome":[240],"completion.":[241],"Because":[242],"is":[244],"freely":[248],"available":[249],"MyExperiment.org,":[251],"community":[253],"contributions":[254],"should":[255],"likely":[256],"expand":[257],"further":[258],"features":[260],"tool,":[263],"even":[264],"presented":[269],"paper.":[272]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":4}],"updated_date":"2026-06-19T15:47:20.252518","created_date":"2025-10-10T00:00:00"}