{"id":"https://openalex.org/W3030948478","doi":"https://doi.org/10.1186/s13321-020-00441-8","title":"SMILES-based deep generative scaffold decorator for de-novo drug design","display_name":"SMILES-based deep generative scaffold decorator for de-novo drug design","publication_year":2020,"publication_date":"2020-05-29","ids":{"openalex":"https://openalex.org/W3030948478","doi":"https://doi.org/10.1186/s13321-020-00441-8","mag":"3030948478","pmid":"https://pubmed.ncbi.nlm.nih.gov/33431013"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-020-00441-8","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-020-00441-8","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-020-00441-8","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/s13321-020-00441-8","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5025373665","display_name":"Josep Ar\u00fas\u2010Pous","orcid":"https://orcid.org/0000-0002-9860-2944"},"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"]},{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]},{"id":"https://openalex.org/I4210159719","display_name":"AstraZeneca (Germany)","ror":"https://ror.org/054q96n74","country_code":"DE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210159719"]}],"countries":["CH","DE","SE"],"is_corresponding":true,"raw_author_name":"Josep Ar\u00fas-Pous","raw_affiliation_strings":["Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, 3012, Bern, Switzerland. josep.arus@dcb.unibe.ch","Molecular AI, Hit Discovery, Discovery Sciences, BioPharmaceutical R&D, AstraZeneca, Gothenburg, Sweden. josep.arus@dcb.unibe.ch","Molecular AI, Hit Discovery, Discovery Sciences, BioPharmaceutical R&D, AstraZeneca, Gothenburg, Sweden"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of Bern, Freiestrasse 3, 3012, Bern, Switzerland. josep.arus@dcb.unibe.ch","institution_ids":["https://openalex.org/I118564535"]},{"raw_affiliation_string":"Molecular AI, Hit Discovery, Discovery Sciences, BioPharmaceutical R&D, AstraZeneca, Gothenburg, Sweden. josep.arus@dcb.unibe.ch","institution_ids":["https://openalex.org/I4210159719"]},{"raw_affiliation_string":"Molecular AI, Hit Discovery, Discovery Sciences, BioPharmaceutical R&D, AstraZeneca, Gothenburg, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028024125","display_name":"Atanas Patronov","orcid":"https://orcid.org/0000-0002-9797-6573"},"institutions":[{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Atanas Patronov","raw_affiliation_strings":["Molecular AI, Hit Discovery, Discovery Sciences, BioPharmaceutical R&D, AstraZeneca, Gothenburg, Sweden"],"affiliations":[{"raw_affiliation_string":"Molecular AI, Hit Discovery, Discovery Sciences, BioPharmaceutical R&D, AstraZeneca, Gothenburg, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046421751","display_name":"Esben Jannik Bjerrum","orcid":"https://orcid.org/0000-0003-1614-7376"},"institutions":[{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Esben Jannik Bjerrum","raw_affiliation_strings":["Molecular AI, Hit Discovery, Discovery Sciences, BioPharmaceutical R&D, AstraZeneca, Gothenburg, Sweden"],"affiliations":[{"raw_affiliation_string":"Molecular AI, Hit Discovery, Discovery Sciences, BioPharmaceutical R&D, AstraZeneca, Gothenburg, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051401603","display_name":"Christian Tyrchan","orcid":"https://orcid.org/0000-0002-6470-984X"},"institutions":[{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Christian Tyrchan","raw_affiliation_strings":["Medicinal Chemistry, Respiratory Inflammation, and Autoimmune (RIA), BioPharmaceutical R&D, AstraZeneca, Gothenburg, Sweden"],"affiliations":[{"raw_affiliation_string":"Medicinal Chemistry, Respiratory Inflammation, and Autoimmune (RIA), BioPharmaceutical R&D, AstraZeneca, Gothenburg, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]},{"author_position":"middle","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"],"affiliations":[{"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/A5100729955","display_name":"Hongming Chen","orcid":"https://orcid.org/0000-0002-4470-876X"},"institutions":[{"id":"https://openalex.org/I4210107668","display_name":"Guangzhou Regenerative Medicine and Health Guangdong Laboratory","ror":"https://ror.org/01n179w26","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210107668"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hongming Chen","raw_affiliation_strings":["Chemistry and Chemical Biology Centre, Guangzhou Regenerative Medicine and Health -Guangdong Laboratory, Guangzhou, China"],"affiliations":[{"raw_affiliation_string":"Chemistry and Chemical Biology Centre, Guangzhou Regenerative Medicine and Health -Guangdong Laboratory, Guangzhou, China","institution_ids":["https://openalex.org/I4210107668"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5076975589","display_name":"Ola Engkvist","orcid":"https://orcid.org/0000-0003-4970-6461"},"institutions":[{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Ola Engkvist","raw_affiliation_strings":["Molecular AI, Hit Discovery, Discovery Sciences, BioPharmaceutical R&D, AstraZeneca, Gothenburg, Sweden"],"affiliations":[{"raw_affiliation_string":"Molecular AI, Hit Discovery, Discovery Sciences, BioPharmaceutical R&D, AstraZeneca, Gothenburg, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]}],"institutions":[],"countries_distinct_count":4,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5025373665"],"corresponding_institution_ids":["https://openalex.org/I118564535","https://openalex.org/I4210143795","https://openalex.org/I4210159719"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":18.6424,"has_fulltext":true,"cited_by_count":211,"citation_normalized_percentile":{"value":0.99411628,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":100},"biblio":{"volume":"12","issue":"1","first_page":"38","last_page":"38"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9988999962806702,"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":0.9988999962806702,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9811999797821045,"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/T12254","display_name":"Machine Learning in Bioinformatics","score":0.980400025844574,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6797548532485962},{"id":"https://openalex.org/keywords/scaffold","display_name":"Scaffold","score":0.5964847803115845},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.48101478815078735},{"id":"https://openalex.org/keywords/generative-grammar","display_name":"Generative grammar","score":0.4375174343585968},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.4341175854206085},{"id":"https://openalex.org/keywords/software-engineering","display_name":"Software engineering","score":0.3519459366798401},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.3347516655921936},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.3135494887828827},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.26757317781448364},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.2150810956954956},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.15051445364952087},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.12779280543327332},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.09211385250091553}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6797548532485962},{"id":"https://openalex.org/C89429830","wikidata":"https://www.wikidata.org/wiki/Q735710","display_name":"Scaffold","level":2,"score":0.5964847803115845},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.48101478815078735},{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.4375174343585968},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.4341175854206085},{"id":"https://openalex.org/C115903868","wikidata":"https://www.wikidata.org/wiki/Q80993","display_name":"Software engineering","level":1,"score":0.3519459366798401},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.3347516655921936},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.3135494887828827},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.26757317781448364},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.2150810956954956},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.15051445364952087},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.12779280543327332},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.09211385250091553}],"mesh":[],"locations_count":5,"locations":[{"id":"doi:10.1186/s13321-020-00441-8","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-020-00441-8","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-020-00441-8","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:33431013","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/33431013","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:148851","is_oa":true,"landing_page_url":"https://boris.unibe.ch/148851/","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":"Ar\u00fas-Pous, Josep; Patronov, Atanas; Bjerrum, Esben Jannik; Tyrchan, Christian; Reymond, Jean-Louis; Chen, Hongming; Engkvist, Ola (2020). SMILES-based deep generative scaffold decorator for de-novo drug design. Journal of cheminformatics, 12(1) Springer 10.1186/s13321-020-00441-8 <http://dx.doi.org/10.1186/s13321-020-00441-8>","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:doaj.org/article:c20116d0411b447eaa88d36151b88006","is_oa":true,"landing_page_url":"https://doaj.org/article/c20116d0411b447eaa88d36151b88006","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 12, Iss 1, Pp 1-18 (2020)","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:7260788","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/7260788","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"}],"best_oa_location":{"id":"doi:10.1186/s13321-020-00441-8","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-020-00441-8","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-020-00441-8","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":0.46000000834465027,"display_name":"Sustainable cities and communities","id":"https://metadata.un.org/sdg/11"}],"awards":[{"id":"https://openalex.org/G1002412395","display_name":null,"funder_award_id":"676434","funder_id":"https://openalex.org/F4320338337","funder_display_name":"H2020 Marie Sk\u0142odowska-Curie Actions"},{"id":"https://openalex.org/G1093674026","display_name":null,"funder_award_id":"agreement","funder_id":"https://openalex.org/F4320320924","funder_display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung"},{"id":"https://openalex.org/G1974542962","display_name":null,"funder_award_id":"Sk\u0142odowska","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G2020622295","display_name":null,"funder_award_id":"Big Data","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G2689612763","display_name":null,"funder_award_id":"Marie","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G3896220730","display_name":"R\u00f4les et cibles des prot\u00e9ines G h\u00e9t\u00e9rotrim\u00e9rique G dans la division asym\u00e9trique.","funder_award_id":"67643","funder_id":"https://openalex.org/F4320320924","funder_display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung"},{"id":"https://openalex.org/G4956428346","display_name":null,"funder_award_id":"Horizon 2020 research and innovatio","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G5036817778","display_name":null,"funder_award_id":"European Union's Horizon 2020 research and innov","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G5103510783","display_name":null,"funder_award_id":"676434","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G65162470","display_name":null,"funder_award_id":"Swiss National Science Foundation (SNF)","funder_id":"https://openalex.org/F4320320924","funder_display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung"},{"id":"https://openalex.org/G8318064016","display_name":null,"funder_award_id":"Horizon","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"},{"id":"https://openalex.org/G848032724","display_name":null,"funder_award_id":"Science","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G8633428685","display_name":null,"funder_award_id":"European Union's Horizon 2020 research and innovat","funder_id":"https://openalex.org/F4320320300","funder_display_name":"European Commission"}],"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/F4320320300","display_name":"European Commission","ror":"https://ror.org/00k4n6c32"},{"id":"https://openalex.org/F4320320924","display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung","ror":"https://ror.org/00yjd3n13"},{"id":"https://openalex.org/F4320338337","display_name":"H2020 Marie Sk\u0142odowska-Curie Actions","ror":null}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3030948478.pdf","grobid_xml":"https://content.openalex.org/works/W3030948478.grobid-xml"},"referenced_works_count":46,"referenced_works":["https://openalex.org/W1500036797","https://openalex.org/W1902237438","https://openalex.org/W1975147762","https://openalex.org/W1984994707","https://openalex.org/W1991286793","https://openalex.org/W1996100382","https://openalex.org/W2005518172","https://openalex.org/W2038702914","https://openalex.org/W2041686943","https://openalex.org/W2050451453","https://openalex.org/W2060531713","https://openalex.org/W2064675550","https://openalex.org/W2085111584","https://openalex.org/W2128245586","https://openalex.org/W2166478947","https://openalex.org/W2244501064","https://openalex.org/W2529996553","https://openalex.org/W2542459869","https://openalex.org/W2558999090","https://openalex.org/W2562677145","https://openalex.org/W2578240541","https://openalex.org/W2593632281","https://openalex.org/W2610148085","https://openalex.org/W2746340587","https://openalex.org/W2765224015","https://openalex.org/W2790808809","https://openalex.org/W2803206732","https://openalex.org/W2899771611","https://openalex.org/W2912171584","https://openalex.org/W2925830236","https://openalex.org/W2939314313","https://openalex.org/W2947950688","https://openalex.org/W2949676527","https://openalex.org/W2963028280","https://openalex.org/W2963445908","https://openalex.org/W2982209755","https://openalex.org/W2989615256","https://openalex.org/W2991736596","https://openalex.org/W2992072991","https://openalex.org/W2992613109","https://openalex.org/W2999242200","https://openalex.org/W3006696589","https://openalex.org/W3008588639","https://openalex.org/W3025593963","https://openalex.org/W3098269892","https://openalex.org/W4252520800"],"related_works":["https://openalex.org/W2081717811","https://openalex.org/W2695162732","https://openalex.org/W2884765235","https://openalex.org/W2351880312","https://openalex.org/W2380075625","https://openalex.org/W3136373005","https://openalex.org/W2349140385","https://openalex.org/W2092217920","https://openalex.org/W1991154725","https://openalex.org/W3174329078"],"abstract_inverted_index":{"Molecular":[0],"generative":[1,55],"models":[2,31,146,224,256],"trained":[3,65,148,225],"with":[4,44,102,119,127,149,208,226,234,272],"small":[5,128,156],"sets":[6],"of":[7,17,27,89,92,100,135,158,174,188],"molecules":[8,37,43,59,190,262],"represented":[9],"as":[10,109,276],"SMILES":[11,28,121],"strings":[12],"can":[13,63,115],"generate":[14,36],"large":[15,98],"regions":[16],"the":[18,24,133,136,205,246,255,267,290],"chemical":[19],"space.":[20],"Unfortunately,":[21],"due":[22],"to":[23,35,76,122,168,213,229,240,245,260,269,289],"sequential":[25],"nature":[26],"strings,":[29],"these":[30],"are":[32,143],"not":[33],"able":[34,167,259],"given":[38],"a":[39,51,77,97,110,150,155,171,185,286],"scaffold":[40,247],"(i.e.,":[41],"partially-built":[42],"explicit":[45],"attachment":[46],"points).":[47],"Herein":[48],"we":[49],"report":[50],"new":[52,78],"SMILES-based":[53],"molecular":[54,69,79,178,297],"architecture":[56,137,283],"that":[57,83,216,236,281],"generates":[58],"from":[60,66,154,191],"scaffolds":[61,101,175,207,233],"and":[62,114,140,165,176,243],"be":[64,116,241],"any":[67],"arbitrary":[68],"set.":[70],"This":[71,220],"approach":[72],"is":[73],"possible":[74,87],"thanks":[75],"set":[80,152,157,187],"pre-processing":[81],"algorithm":[82],"exhaustively":[84],"slices":[85],"all":[86],"combinations":[88],"acyclic":[90],"bonds":[91],"every":[93],"molecule,":[94],"combinatorically":[95],"obtaining":[96],"number":[99],"their":[103],"respective":[104],"decorations.":[105,219],"Moreover,":[106],"it":[107,271],"serves":[108],"data":[111],"augmentation":[112],"technique":[113],"readily":[117],"coupled":[118],"randomized":[120],"obtain":[123,177],"even":[124],"better":[125],"results":[126],"sets.":[129],"Two":[130],"examples":[131],"showcasing":[132],"potential":[134],"in":[138],"medicinal":[139],"synthetic":[141,197,250],"chemistry":[142,198],"described:":[144],"First,":[145],"were":[147,166,210,237,257],"training":[151],"obtained":[153],"Dopamine":[159],"Receptor":[160],"D2":[161],"(DRD2)":[162],"active":[163,181],"modulators":[164],"meaningfully":[169],"decorate":[170,231,261],"wide":[172],"range":[173],"series":[179],"predicted":[180,239],"on":[182],"DRD2.":[183],"Second,":[184],"larger":[186],"drug-like":[189],"ChEMBL":[192],"was":[193],"selectively":[194,230],"sliced":[195],"using":[196,248,263],"constraints":[199],"(RECAP":[200],"rules).":[201],"In":[202,252],"this":[203,227,282],"case,":[204],"resulting":[206],"decorations":[209],"filtered":[211],"only":[212],"allow":[214],"those":[215],"included":[217],"fragment-like":[218],"filtering":[221],"process":[222],"allowed":[223],"dataset":[228],"diverse":[232],"fragments":[235],"generally":[238],"synthesizable":[242],"attachable":[244],"known":[249],"approaches.":[251],"both":[253],"cases,":[254],"already":[258,291],"specific":[264],"knowledge":[265],"without":[266],"need":[268],"add":[270],"other":[273],"techniques,":[274],"such":[275],"reinforcement":[277],"learning.":[278],"We":[279],"envision":[280],"will":[284],"become":[285],"useful":[287],"addition":[288],"existent":[292],"architectures":[293],"for":[294],"de":[295],"novo":[296],"generation.":[298]},"counts_by_year":[{"year":2026,"cited_by_count":10},{"year":2025,"cited_by_count":33},{"year":2024,"cited_by_count":39},{"year":2023,"cited_by_count":35},{"year":2022,"cited_by_count":33},{"year":2021,"cited_by_count":54},{"year":2020,"cited_by_count":7}],"updated_date":"2026-04-13T07:58:08.660418","created_date":"2025-10-10T00:00:00"}