{"id":"https://openalex.org/W4412784829","doi":"https://doi.org/10.1021/acs.jcim.4c02041","title":"Transfer Learning for Heterocycle Retrosynthesis","display_name":"Transfer Learning for Heterocycle Retrosynthesis","publication_year":2025,"publication_date":"2025-07-29","ids":{"openalex":"https://openalex.org/W4412784829","doi":"https://doi.org/10.1021/acs.jcim.4c02041","pmid":"https://pubmed.ncbi.nlm.nih.gov/40729356"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c02041","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c02041","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c02041?ref=article_openPDF","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"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 Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c02041?ref=article_openPDF","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5096444494","display_name":"Ewa Wieczorek","orcid":null},"institutions":[{"id":"https://openalex.org/I131579929","display_name":"Mansfield University","ror":"https://ror.org/01emtgd92","country_code":"US","type":"education","lineage":["https://openalex.org/I131579929"]},{"id":"https://openalex.org/I2800133710","display_name":"Discovery Centre","ror":"https://ror.org/02g5x8q86","country_code":"CA","type":"archive","lineage":["https://openalex.org/I2800133710"]},{"id":"https://openalex.org/I40120149","display_name":"University of Oxford","ror":"https://ror.org/052gg0110","country_code":"GB","type":"education","lineage":["https://openalex.org/I40120149"]},{"id":"https://openalex.org/I4210132925","display_name":"Alzheimer\u2019s Research UK","ror":"https://ror.org/02ymzm013","country_code":"GB","type":"nonprofit","lineage":["https://openalex.org/I4210132925"]}],"countries":["CA","GB","US"],"is_corresponding":false,"raw_author_name":"Ewa Wieczorek","raw_affiliation_strings":["Alzheimer\u2019s Research UK Oxford Drug Discovery Institute, Centre for Artificial Intelligence in Precision Medicine, Centre for Medicines Discovery, Nuffield Department of Medicine","Chemistry Research Laboratory, 12 Mansfield Road, Oxford OX1 3TA, U.K","University of Oxford","Alzheimer's Research UK Oxford Drug Discovery Institute, Centre for Artificial Intelligence in Precision Medicine, Centre for Medicines Discovery, Nuffield Department of Medicine, University of Oxford, Oxford OX3 7FZ, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Alzheimer\u2019s Research UK Oxford Drug Discovery Institute, Centre for Artificial Intelligence in Precision Medicine, Centre for Medicines Discovery, Nuffield Department of Medicine","institution_ids":["https://openalex.org/I4210132925","https://openalex.org/I2800133710"]},{"raw_affiliation_string":"Chemistry Research Laboratory, 12 Mansfield Road, Oxford OX1 3TA, U.K","institution_ids":["https://openalex.org/I131579929"]},{"raw_affiliation_string":"University of Oxford","institution_ids":["https://openalex.org/I40120149"]},{"raw_affiliation_string":"Alzheimer's Research UK Oxford Drug Discovery Institute, Centre for Artificial Intelligence in Precision Medicine, Centre for Medicines Discovery, Nuffield Department of Medicine, University of Oxford, Oxford OX3 7FZ, U.K","institution_ids":["https://openalex.org/I4210132925"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5096468713","display_name":"Joshua W. Sin","orcid":null},"institutions":[{"id":"https://openalex.org/I131579929","display_name":"Mansfield University","ror":"https://ror.org/01emtgd92","country_code":"US","type":"education","lineage":["https://openalex.org/I131579929"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Joshua W. Sin","raw_affiliation_strings":["Chemistry Research Laboratory, 12 Mansfield Road, Oxford OX1 3TA, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemistry Research Laboratory, 12 Mansfield Road, Oxford OX1 3TA, U.K","institution_ids":["https://openalex.org/I131579929"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5119135834","display_name":"Sara Tanovic","orcid":null},"institutions":[{"id":"https://openalex.org/I131579929","display_name":"Mansfield University","ror":"https://ror.org/01emtgd92","country_code":"US","type":"education","lineage":["https://openalex.org/I131579929"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Sara Tanovic","raw_affiliation_strings":["Chemistry Research Laboratory, 12 Mansfield Road, Oxford OX1 3TA, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemistry Research Laboratory, 12 Mansfield Road, Oxford OX1 3TA, U.K","institution_ids":["https://openalex.org/I131579929"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088991656","display_name":"Matthew T. O. Holland","orcid":"https://orcid.org/0000-0003-2322-4384"},"institutions":[{"id":"https://openalex.org/I131579929","display_name":"Mansfield University","ror":"https://ror.org/01emtgd92","country_code":"US","type":"education","lineage":["https://openalex.org/I131579929"]},{"id":"https://openalex.org/I2800133710","display_name":"Discovery Centre","ror":"https://ror.org/02g5x8q86","country_code":"CA","type":"archive","lineage":["https://openalex.org/I2800133710"]},{"id":"https://openalex.org/I40120149","display_name":"University of Oxford","ror":"https://ror.org/052gg0110","country_code":"GB","type":"education","lineage":["https://openalex.org/I40120149"]},{"id":"https://openalex.org/I4210132925","display_name":"Alzheimer\u2019s Research UK","ror":"https://ror.org/02ymzm013","country_code":"GB","type":"nonprofit","lineage":["https://openalex.org/I4210132925"]}],"countries":["CA","GB","US"],"is_corresponding":false,"raw_author_name":"Matthew T. O. Holland","raw_affiliation_strings":["Alzheimer\u2019s Research UK Oxford Drug Discovery Institute, Centre for Artificial Intelligence in Precision Medicine, Centre for Medicines Discovery, Nuffield Department of Medicine","Chemistry Research Laboratory, 12 Mansfield Road, Oxford OX1 3TA, U.K","University of Oxford","Alzheimer's Research UK Oxford Drug Discovery Institute, Centre for Artificial Intelligence in Precision Medicine, Centre for Medicines Discovery, Nuffield Department of Medicine, University of Oxford, Oxford OX3 7FZ, U.K"],"raw_orcid":"https://orcid.org/0000-0003-2322-4384","affiliations":[{"raw_affiliation_string":"Alzheimer\u2019s Research UK Oxford Drug Discovery Institute, Centre for Artificial Intelligence in Precision Medicine, Centre for Medicines Discovery, Nuffield Department of Medicine","institution_ids":["https://openalex.org/I4210132925","https://openalex.org/I2800133710"]},{"raw_affiliation_string":"Chemistry Research Laboratory, 12 Mansfield Road, Oxford OX1 3TA, U.K","institution_ids":["https://openalex.org/I131579929"]},{"raw_affiliation_string":"University of Oxford","institution_ids":["https://openalex.org/I40120149"]},{"raw_affiliation_string":"Alzheimer's Research UK Oxford Drug Discovery Institute, Centre for Artificial Intelligence in Precision Medicine, Centre for Medicines Discovery, Nuffield Department of Medicine, University of Oxford, Oxford OX3 7FZ, U.K","institution_ids":["https://openalex.org/I4210132925"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026110584","display_name":"Liam Wilbraham","orcid":"https://orcid.org/0000-0003-4522-6380"},"institutions":[{"id":"https://openalex.org/I4210146410","display_name":"Science Oxford","ror":"https://ror.org/04j8yhy50","country_code":"GB","type":"nonprofit","lineage":["https://openalex.org/I4210146410"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Liam Wilbraham","raw_affiliation_strings":["Exscientia plc, The Schr\u00f6dinger Building Oxford Science Park, Oxford OX4 4GE, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Exscientia plc, The Schr\u00f6dinger Building Oxford Science Park, Oxford OX4 4GE, U.K","institution_ids":["https://openalex.org/I4210146410"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048300959","display_name":"V\u00edctor Sebasti\u00e1n-P\u00e9rez","orcid":"https://orcid.org/0000-0002-8248-4496"},"institutions":[{"id":"https://openalex.org/I4210146410","display_name":"Science Oxford","ror":"https://ror.org/04j8yhy50","country_code":"GB","type":"nonprofit","lineage":["https://openalex.org/I4210146410"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Victor Sebasti\u00e1n-P\u00e9rez","raw_affiliation_strings":["Exscientia plc, The Schr\u00f6dinger Building Oxford Science Park, Oxford OX4 4GE, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Exscientia plc, The Schr\u00f6dinger Building Oxford Science Park, Oxford OX4 4GE, U.K","institution_ids":["https://openalex.org/I4210146410"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031260889","display_name":"A.R. Bradley","orcid":"https://orcid.org/0000-0002-0881-3490"},"institutions":[{"id":"https://openalex.org/I4210146410","display_name":"Science Oxford","ror":"https://ror.org/04j8yhy50","country_code":"GB","type":"nonprofit","lineage":["https://openalex.org/I4210146410"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Anthony Bradley","raw_affiliation_strings":["Exscientia plc, The Schr\u00f6dinger Building Oxford Science Park, Oxford OX4 4GE, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Exscientia plc, The Schr\u00f6dinger Building Oxford Science Park, Oxford OX4 4GE, U.K","institution_ids":["https://openalex.org/I4210146410"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5010759480","display_name":"Dominik Miketa","orcid":null},"institutions":[{"id":"https://openalex.org/I4210146410","display_name":"Science Oxford","ror":"https://ror.org/04j8yhy50","country_code":"GB","type":"nonprofit","lineage":["https://openalex.org/I4210146410"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Dominik Miketa","raw_affiliation_strings":["Exscientia plc, The Schr\u00f6dinger Building Oxford Science Park, Oxford OX4 4GE, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Exscientia plc, The Schr\u00f6dinger Building Oxford Science Park, Oxford OX4 4GE, U.K","institution_ids":["https://openalex.org/I4210146410"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5078336595","display_name":"Paul E. Brennan","orcid":"https://orcid.org/0000-0002-8950-7646"},"institutions":[{"id":"https://openalex.org/I2800133710","display_name":"Discovery Centre","ror":"https://ror.org/02g5x8q86","country_code":"CA","type":"archive","lineage":["https://openalex.org/I2800133710"]},{"id":"https://openalex.org/I40120149","display_name":"University of Oxford","ror":"https://ror.org/052gg0110","country_code":"GB","type":"education","lineage":["https://openalex.org/I40120149"]},{"id":"https://openalex.org/I4210132925","display_name":"Alzheimer\u2019s Research UK","ror":"https://ror.org/02ymzm013","country_code":"GB","type":"nonprofit","lineage":["https://openalex.org/I4210132925"]}],"countries":["CA","GB"],"is_corresponding":false,"raw_author_name":"Paul E. Brennan","raw_affiliation_strings":["Alzheimer\u2019s Research UK Oxford Drug Discovery Institute, Centre for Artificial Intelligence in Precision Medicine, Centre for Medicines Discovery, Nuffield Department of Medicine","University of Oxford","Alzheimer's Research UK Oxford Drug Discovery Institute, Centre for Artificial Intelligence in Precision Medicine, Centre for Medicines Discovery, Nuffield Department of Medicine, University of Oxford, Oxford OX3 7FZ, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Alzheimer\u2019s Research UK Oxford Drug Discovery Institute, Centre for Artificial Intelligence in Precision Medicine, Centre for Medicines Discovery, Nuffield Department of Medicine","institution_ids":["https://openalex.org/I4210132925","https://openalex.org/I2800133710"]},{"raw_affiliation_string":"University of Oxford","institution_ids":["https://openalex.org/I40120149"]},{"raw_affiliation_string":"Alzheimer's Research UK Oxford Drug Discovery Institute, Centre for Artificial Intelligence in Precision Medicine, Centre for Medicines Discovery, Nuffield Department of Medicine, University of Oxford, Oxford OX3 7FZ, U.K","institution_ids":["https://openalex.org/I4210132925"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5080148464","display_name":"Fernanda Duarte","orcid":"https://orcid.org/0000-0002-6062-8209"},"institutions":[{"id":"https://openalex.org/I131579929","display_name":"Mansfield University","ror":"https://ror.org/01emtgd92","country_code":"US","type":"education","lineage":["https://openalex.org/I131579929"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Fernanda Duarte","raw_affiliation_strings":["Chemistry Research Laboratory, 12 Mansfield Road, Oxford OX1 3TA, U.K"],"raw_orcid":"https://orcid.org/0000-0002-6062-8209","affiliations":[{"raw_affiliation_string":"Chemistry Research Laboratory, 12 Mansfield Road, Oxford OX1 3TA, U.K","institution_ids":["https://openalex.org/I131579929"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":10,"corresponding_author_ids":["https://openalex.org/A5080148464"],"corresponding_institution_ids":["https://openalex.org/I131579929"],"apc_list":null,"apc_paid":null,"fwci":1.6759,"has_fulltext":true,"cited_by_count":3,"citation_normalized_percentile":{"value":0.84338677,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":99},"biblio":{"volume":"65","issue":"15","first_page":"7851","last_page":"7861"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10911","display_name":"Chemical Synthesis and Analysis","score":0.992900013923645,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.992900013923645,"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/T12285","display_name":"Surface Chemistry and Catalysis","score":0.9883000254631042,"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9854000210762024,"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/retrosynthetic-analysis","display_name":"Retrosynthetic analysis","score":0.9913719892501831},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6724997758865356},{"id":"https://openalex.org/keywords/ring","display_name":"Ring (chemistry)","score":0.5517517924308777},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.5142409205436707},{"id":"https://openalex.org/keywords/training-set","display_name":"Training set","score":0.48333093523979187},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.46716153621673584},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.4652130901813507},{"id":"https://openalex.org/keywords/synthetic-data","display_name":"Synthetic data","score":0.44374024868011475},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2362571656703949},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.0733235776424408}],"concepts":[{"id":"https://openalex.org/C42437451","wikidata":"https://www.wikidata.org/wiki/Q902227","display_name":"Retrosynthetic analysis","level":3,"score":0.9913719892501831},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6724997758865356},{"id":"https://openalex.org/C2780378348","wikidata":"https://www.wikidata.org/wiki/Q25351438","display_name":"Ring (chemistry)","level":2,"score":0.5517517924308777},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5142409205436707},{"id":"https://openalex.org/C51632099","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Training set","level":2,"score":0.48333093523979187},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.46716153621673584},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.4652130901813507},{"id":"https://openalex.org/C160920958","wikidata":"https://www.wikidata.org/wiki/Q7662746","display_name":"Synthetic data","level":2,"score":0.44374024868011475},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2362571656703949},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.0733235776424408},{"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/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C35753019","wikidata":"https://www.wikidata.org/wiki/Q644785","display_name":"Total synthesis","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D006571","descriptor_name":"Heterocyclic Compounds","qualifier_ui":"Q000138","qualifier_name":"chemical synthesis","is_major_topic":true},{"descriptor_ui":"D006571","descriptor_name":"Heterocyclic Compounds","qualifier_ui":"Q000138","qualifier_name":"chemical synthesis","is_major_topic":true},{"descriptor_ui":"D006571","descriptor_name":"Heterocyclic Compounds","qualifier_ui":"Q000138","qualifier_name":"chemical synthesis","is_major_topic":true},{"descriptor_ui":"D006571","descriptor_name":"Heterocyclic Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D006571","descriptor_name":"Heterocyclic Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D006571","descriptor_name":"Heterocyclic Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.4c02041","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c02041","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c02041?ref=article_openPDF","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"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 Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:40729356","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40729356","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 chemical information and modeling","raw_type":null},{"id":"pmh:oai:europepmc.org:11156577","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/12344764","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:ora.ox.ac.uk:uuid:4d705b60-4360-4f2d-ad00-a0a6554b8fe8","is_oa":false,"landing_page_url":null,"pdf_url":null,"source":{"id":"https://openalex.org/S4306402636","display_name":"Oxford University Research Archive (ORA) (University of Oxford)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I40120149","host_organization_name":"University of Oxford","host_organization_lineage":["https://openalex.org/I40120149"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Jisc Publications Router","raw_type":"http://purl.org/coar/resource_type/c_dcae04bc"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.4c02041","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c02041","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c02041?ref=article_openPDF","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"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 Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1659058373","display_name":null,"funder_award_id":"ARUK-2020DDI-OX","funder_id":"https://openalex.org/F4320321081","funder_display_name":"Alzheimer\u2019s Research UK"},{"id":"https://openalex.org/G4886476515","display_name":null,"funder_award_id":"EP/S024093","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G6908532722","display_name":"EPSRC CDT in Sustainable Approaches to Biomedical Science: Responsible and Reproducible Research - SABS:R^3","funder_award_id":"EP/S024093/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"}],"funders":[{"id":"https://openalex.org/F4320321081","display_name":"Alzheimer\u2019s Research UK","ror":"https://ror.org/02ymzm013"},{"id":"https://openalex.org/F4320322322","display_name":"King Abdulaziz University","ror":"https://ror.org/02ma4wv74"},{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4412784829.pdf","grobid_xml":"https://content.openalex.org/works/W4412784829.grobid-xml"},"referenced_works_count":43,"referenced_works":["https://openalex.org/W1682403713","https://openalex.org/W1969487950","https://openalex.org/W1975147762","https://openalex.org/W1975947882","https://openalex.org/W2063021257","https://openalex.org/W2071181205","https://openalex.org/W2077102194","https://openalex.org/W2082909494","https://openalex.org/W2247581895","https://openalex.org/W2310460235","https://openalex.org/W2477622860","https://openalex.org/W2567571499","https://openalex.org/W2621742623","https://openalex.org/W2744813330","https://openalex.org/W2747592475","https://openalex.org/W2799620402","https://openalex.org/W2947423323","https://openalex.org/W2968071222","https://openalex.org/W3010145447","https://openalex.org/W3023658436","https://openalex.org/W3037417618","https://openalex.org/W3038856956","https://openalex.org/W3088265803","https://openalex.org/W3088999551","https://openalex.org/W3094771832","https://openalex.org/W3101155908","https://openalex.org/W3103092523","https://openalex.org/W3137928831","https://openalex.org/W3146384714","https://openalex.org/W3160706794","https://openalex.org/W3165522846","https://openalex.org/W3169208069","https://openalex.org/W3181403764","https://openalex.org/W4213314063","https://openalex.org/W4220747243","https://openalex.org/W4224981221","https://openalex.org/W4240234659","https://openalex.org/W4310895557","https://openalex.org/W4360810381","https://openalex.org/W4367059493","https://openalex.org/W4379598503","https://openalex.org/W4385245566","https://openalex.org/W4405318654"],"related_works":["https://openalex.org/W2090863707","https://openalex.org/W4312659495","https://openalex.org/W3101007570","https://openalex.org/W4387910575","https://openalex.org/W3176425421","https://openalex.org/W1555087354","https://openalex.org/W3091312527","https://openalex.org/W4287865546","https://openalex.org/W3007306981","https://openalex.org/W2949555133"],"abstract_inverted_index":{"Heterocycles":[0],"are":[1,60,136],"important":[2],"scaffolds":[3],"in":[4,151,163],"medicinal":[5],"chemistry":[6],"that":[7],"can":[8],"be":[9,71],"used":[10,72],"to":[11,73,86,103],"modulate":[12],"the":[13,19,32,52,95,105,112,144,147,173],"binding":[14],"mode":[15],"as":[16,18,175],"well":[17],"pharmacokinetic":[20],"properties":[21],"of":[22,26,34,97,114,128,133,146],"drugs.":[23],"The":[24,121],"importance":[25],"heterocycles":[27,59],"has":[28],"been":[29],"exemplified":[30],"by":[31,154],"publication":[33],"numerous":[35],"data":[36,46,88,107,178],"sets":[37,47],"containing":[38],"heterocyclic":[39],"rings":[40],"and":[41,57,110,139],"their":[42,77],"properties.":[43],"However,":[44],"those":[45],"lack":[48],"synthetic":[49,75,156],"routes":[50,157],"toward":[51,158],"published":[53,162],"heterocycles.":[54],"Consequently,":[55],"novel":[56],"uncommon":[58],"not":[61],"easily":[62],"synthetically":[63],"accessible.":[64],"While":[65],"retrosynthetic":[66],"prediction":[67,116],"models":[68,117],"could":[69],"usually":[70],"assist":[74],"chemists,":[76],"performance":[78,113],"is":[79],"poor":[80],"for":[81,118,170],"heterocycle":[82],"formation":[83],"reactions":[84],"due":[85],"low":[87,106],"availability.":[89],"In":[90],"this":[91],"work,":[92],"we":[93,142,166],"compare":[94],"use":[96],"four":[98],"different":[99],"transfer":[100],"learning":[101],"methods":[102],"overcome":[104],"availability":[108],"problem":[109],"improve":[111],"retrosynthesis":[115],"ring-breaking":[119],"disconnections.":[120],"mixed":[122,148],"fine-tuned":[123,149],"model":[124,150,174],"achieves":[125],"top-1":[126],"accuracy":[127],"36.5%,":[129],"and,":[130],"moreover,":[131],"62.1%":[132],"its":[134],"predictions":[135],"chemically":[137],"valid":[138],"ring-breaking.":[140],"Furthermore,":[141],"demonstrate":[143],"applicability":[145],"drug":[152],"discovery":[153],"recreating":[155],"two":[159],"drug-like":[160],"targets":[161],"2023.":[164],"Finally,":[165],"introduce":[167],"a":[168],"method":[169],"further":[171],"fine-tuning":[172],"new":[176],"reaction":[177],"becomes":[179],"available.":[180]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":1}],"updated_date":"2026-06-18T10:00:31.954636","created_date":"2025-10-10T00:00:00"}
