{"id":"https://openalex.org/W4416265171","doi":"https://doi.org/10.1038/s42004-026-02268-0","title":"Machine-learning-guided discovery of selective CK2 inhibitors with reduced CDK off-target activity","display_name":"Machine-learning-guided discovery of selective CK2 inhibitors with reduced CDK off-target activity","publication_year":2026,"publication_date":"2026-11-07","ids":{"openalex":"https://openalex.org/W4416265171","doi":"https://doi.org/10.1038/s42004-026-02268-0"},"language":"en","primary_location":{"id":"doi:10.1038/s42004-026-02268-0","doi":"https://doi.org/10.1038/s42004-026-02268-0","is_oa":true,"landing_page_url":"https://doi.org/10.1038/s42004-026-02268-0","pdf_url":"https://www.nature.com/articles/s42004-026-02268-0_reference.pdf","source":{"id":"https://openalex.org/S4210191625","display_name":"Communications Chemistry","issn_l":"2399-3669","issn":["2399-3669"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-b","jufo-1","ki-jl-1","norway-1","oarl","poland-20","russia-white-list-1"],"host_organization":"https://openalex.org/P4310319908","host_organization_name":"Nature Portfolio","host_organization_lineage":["https://openalex.org/P4310319908","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Nature Portfolio","Springer Nature"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Communications Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://www.nature.com/articles/s42004-026-02268-0_reference.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5059892887","display_name":"Huiyan Ying","orcid":"https://orcid.org/0000-0001-5878-5718","observed_orcids":["https://orcid.org/0000-0001-5878-5718"]},"institutions":[{"id":"https://openalex.org/I133731052","display_name":"University of Helsinki","ror":"https://ror.org/040af2s02","country_code":"FI","type":"education","lineage":["https://openalex.org/I133731052"]},{"id":"https://openalex.org/I4210133586","display_name":"Institute for Molecular Medicine Finland","ror":"https://ror.org/030sbze61","country_code":"FI","type":"facility","lineage":["https://openalex.org/I133731052","https://openalex.org/I4210133586"]},{"id":"https://openalex.org/I4391768107","display_name":"HiLIFE \u2013 El\u00e4m\u00e4ntieteiden Instituutti","ror":"https://ror.org/018bh0m68","country_code":"FI","type":"facility","lineage":["https://openalex.org/I133731052","https://openalex.org/I4391768107"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Huiyan Ying","raw_affiliation_strings":["Institute for Molecular Medicine Finland (FIMM), HiLIFE, University of Helsinki, Helsinki, Finland","University of Helsinki"],"raw_orcid":"https://orcid.org/0000-0001-5878-5718","affiliations":[{"raw_affiliation_string":"Institute for Molecular Medicine Finland (FIMM), HiLIFE, University of Helsinki, Helsinki, Finland","institution_ids":["https://openalex.org/I133731052","https://openalex.org/I4210133586","https://openalex.org/I4391768107"]},{"raw_affiliation_string":"University of Helsinki","institution_ids":["https://openalex.org/I133731052"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026049387","display_name":"Weikaixin Kong","orcid":"https://orcid.org/0000-0002-1070-7136","observed_orcids":["https://orcid.org/0000-0002-1070-7136"]},"institutions":[{"id":"https://openalex.org/I133731052","display_name":"University of Helsinki","ror":"https://ror.org/040af2s02","country_code":"FI","type":"education","lineage":["https://openalex.org/I133731052"]},{"id":"https://openalex.org/I4210133586","display_name":"Institute for Molecular Medicine Finland","ror":"https://ror.org/030sbze61","country_code":"FI","type":"facility","lineage":["https://openalex.org/I133731052","https://openalex.org/I4210133586"]},{"id":"https://openalex.org/I4391768107","display_name":"HiLIFE \u2013 El\u00e4m\u00e4ntieteiden Instituutti","ror":"https://ror.org/018bh0m68","country_code":"FI","type":"facility","lineage":["https://openalex.org/I133731052","https://openalex.org/I4391768107"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Weikaixin Kong","raw_affiliation_strings":["Institute for Molecular Medicine Finland (FIMM), HiLIFE, University of Helsinki, Helsinki, Finland","University of Helsinki"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute for Molecular Medicine Finland (FIMM), HiLIFE, University of Helsinki, Helsinki, Finland","institution_ids":["https://openalex.org/I133731052","https://openalex.org/I4210133586","https://openalex.org/I4391768107"]},{"raw_affiliation_string":"University of Helsinki","institution_ids":["https://openalex.org/I133731052"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5104265714","display_name":"Aron Schulman","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I133731052","display_name":"University of Helsinki","ror":"https://ror.org/040af2s02","country_code":"FI","type":"education","lineage":["https://openalex.org/I133731052"]},{"id":"https://openalex.org/I2800394112","display_name":"Helsinki University Hospital","ror":"https://ror.org/02e8hzf44","country_code":"FI","type":"healthcare","lineage":["https://openalex.org/I2800394112","https://openalex.org/I4210166427"]},{"id":"https://openalex.org/I4210133586","display_name":"Institute for Molecular Medicine Finland","ror":"https://ror.org/030sbze61","country_code":"FI","type":"facility","lineage":["https://openalex.org/I133731052","https://openalex.org/I4210133586"]},{"id":"https://openalex.org/I4391768107","display_name":"HiLIFE \u2013 El\u00e4m\u00e4ntieteiden Instituutti","ror":"https://ror.org/018bh0m68","country_code":"FI","type":"facility","lineage":["https://openalex.org/I133731052","https://openalex.org/I4391768107"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Aron Schulman","raw_affiliation_strings":["Institute for Molecular Medicine Finland (FIMM), HiLIFE, University of Helsinki, Helsinki, Finland","iCAN Digital Precision Cancer Medicine Flagship, University of Helsinki and Helsinki University Hospital, Helsinki, Finland","University of Helsinki"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute for Molecular Medicine Finland (FIMM), HiLIFE, University of Helsinki, Helsinki, Finland","institution_ids":["https://openalex.org/I133731052","https://openalex.org/I4210133586","https://openalex.org/I4391768107"]},{"raw_affiliation_string":"iCAN Digital Precision Cancer Medicine Flagship, University of Helsinki and Helsinki University Hospital, Helsinki, Finland","institution_ids":["https://openalex.org/I133731052","https://openalex.org/I2800394112"]},{"raw_affiliation_string":"University of Helsinki","institution_ids":["https://openalex.org/I133731052"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5117117450","display_name":"Nikola Panajotovikj","orcid":"https://orcid.org/0009-0003-0188-483X","observed_orcids":["https://orcid.org/0009-0003-0188-483X"]},"institutions":[{"id":"https://openalex.org/I251424209","display_name":"Universitat de Girona","ror":"https://ror.org/01xdxns91","country_code":"ES","type":"education","lineage":["https://openalex.org/I251424209"]},{"id":"https://openalex.org/I4405281164","display_name":"Parc Cient\u00edfic de Barcelona","ror":"https://ror.org/03z3b5m17","country_code":"ES","type":"nonprofit","lineage":["https://openalex.org/I4405281164","https://openalex.org/I71999127"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Nikola Panajotovikj","raw_affiliation_strings":["Chemotargets SL, Parc Cientific de Barcelona, Baldiri Reixac 4 (TR-03), Barcelona, Catalonia, Spain","Institut de Quimica Computacional i Catalisi, Facultat de Ciencies, Universitat de Girona, Girona, Catalonia, Spain","Chemotargets SL"],"raw_orcid":"https://orcid.org/0009-0003-0188-483X","affiliations":[{"raw_affiliation_string":"Chemotargets SL, Parc Cientific de Barcelona, Baldiri Reixac 4 (TR-03), Barcelona, Catalonia, Spain","institution_ids":["https://openalex.org/I4405281164"]},{"raw_affiliation_string":"Institut de Quimica Computacional i Catalisi, Facultat de Ciencies, Universitat de Girona, Girona, Catalonia, Spain","institution_ids":["https://openalex.org/I251424209"]},{"raw_affiliation_string":"Chemotargets SL","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5156343722","display_name":"Mirva P\u00e4\u00e4kk\u00f6nen","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I130217899","display_name":"\u00c5bo Akademi University","ror":"https://ror.org/029pk6x14","country_code":"FI","type":"education","lineage":["https://openalex.org/I130217899"]},{"id":"https://openalex.org/I133731052","display_name":"University of Helsinki","ror":"https://ror.org/040af2s02","country_code":"FI","type":"education","lineage":["https://openalex.org/I133731052"]},{"id":"https://openalex.org/I155660961","display_name":"University of Turku","ror":"https://ror.org/05vghhr25","country_code":"FI","type":"education","lineage":["https://openalex.org/I155660961"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Mirva P\u00e4\u00e4kk\u00f6nen","raw_affiliation_strings":["Turku Bioscience Centre, University of Turku and \u00c5bo Akademi University, Turku, Finland","University of Helsinki"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Turku Bioscience Centre, University of Turku and \u00c5bo Akademi University, Turku, Finland","institution_ids":["https://openalex.org/I130217899","https://openalex.org/I155660961"]},{"raw_affiliation_string":"University of Helsinki","institution_ids":["https://openalex.org/I133731052"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013842755","display_name":"Tanisha Malpani","orcid":"https://orcid.org/0009-0007-8065-8492","observed_orcids":["https://orcid.org/0009-0007-8065-8492"]},"institutions":[{"id":"https://openalex.org/I133731052","display_name":"University of Helsinki","ror":"https://ror.org/040af2s02","country_code":"FI","type":"education","lineage":["https://openalex.org/I133731052"]},{"id":"https://openalex.org/I2800394112","display_name":"Helsinki University Hospital","ror":"https://ror.org/02e8hzf44","country_code":"FI","type":"healthcare","lineage":["https://openalex.org/I2800394112","https://openalex.org/I4210166427"]},{"id":"https://openalex.org/I4210133586","display_name":"Institute for Molecular Medicine Finland","ror":"https://ror.org/030sbze61","country_code":"FI","type":"facility","lineage":["https://openalex.org/I133731052","https://openalex.org/I4210133586"]},{"id":"https://openalex.org/I4391768107","display_name":"HiLIFE \u2013 El\u00e4m\u00e4ntieteiden Instituutti","ror":"https://ror.org/018bh0m68","country_code":"FI","type":"facility","lineage":["https://openalex.org/I133731052","https://openalex.org/I4391768107"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Tanisha Malpani","raw_affiliation_strings":["Institute for Molecular Medicine Finland (FIMM), HiLIFE, University of Helsinki, Helsinki, Finland","iCAN Digital Precision Cancer Medicine Flagship, University of Helsinki and Helsinki University Hospital, Helsinki, Finland","Chemotargets SL"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute for Molecular Medicine Finland (FIMM), HiLIFE, University of Helsinki, Helsinki, Finland","institution_ids":["https://openalex.org/I133731052","https://openalex.org/I4210133586","https://openalex.org/I4391768107"]},{"raw_affiliation_string":"iCAN Digital Precision Cancer Medicine Flagship, University of Helsinki and Helsinki University Hospital, Helsinki, Finland","institution_ids":["https://openalex.org/I133731052","https://openalex.org/I2800394112"]},{"raw_affiliation_string":"Chemotargets SL","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027776789","display_name":"Teppo O. Leino","orcid":"https://orcid.org/0000-0003-2582-7971","observed_orcids":["https://orcid.org/0000-0003-2582-7971"]},"institutions":[{"id":"https://openalex.org/I133731052","display_name":"University of Helsinki","ror":"https://ror.org/040af2s02","country_code":"FI","type":"education","lineage":["https://openalex.org/I133731052"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Teppo O. Leino","raw_affiliation_strings":["Drug Research Program, Division of Pharmaceutical Chemistry and Technology, Faculty of Pharmacy, University of Helsinki, Helsinki, Finland","University of Helsinki"],"raw_orcid":"https://orcid.org/0000-0003-2582-7971","affiliations":[{"raw_affiliation_string":"Drug Research Program, Division of Pharmaceutical Chemistry and Technology, Faculty of Pharmacy, University of Helsinki, Helsinki, Finland","institution_ids":["https://openalex.org/I133731052"]},{"raw_affiliation_string":"University of Helsinki","institution_ids":["https://openalex.org/I133731052"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5160020549","display_name":"Ziaurrehman Tanoli","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I133731052","display_name":"University of Helsinki","ror":"https://ror.org/040af2s02","country_code":"FI","type":"education","lineage":["https://openalex.org/I133731052"]},{"id":"https://openalex.org/I4210133586","display_name":"Institute for Molecular Medicine Finland","ror":"https://ror.org/030sbze61","country_code":"FI","type":"facility","lineage":["https://openalex.org/I133731052","https://openalex.org/I4210133586"]},{"id":"https://openalex.org/I4391768107","display_name":"HiLIFE \u2013 El\u00e4m\u00e4ntieteiden Instituutti","ror":"https://ror.org/018bh0m68","country_code":"FI","type":"facility","lineage":["https://openalex.org/I133731052","https://openalex.org/I4391768107"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Ziaurrehman Tanoli","raw_affiliation_strings":["Institute for Molecular Medicine Finland (FIMM), HiLIFE, University of Helsinki, Helsinki, Finland","University of Helsinki"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute for Molecular Medicine Finland (FIMM), HiLIFE, University of Helsinki, Helsinki, Finland","institution_ids":["https://openalex.org/I133731052","https://openalex.org/I4210133586","https://openalex.org/I4391768107"]},{"raw_affiliation_string":"University of Helsinki","institution_ids":["https://openalex.org/I133731052"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5072167640","display_name":"Otto Kauko","orcid":"https://orcid.org/0000-0001-8948-9452","observed_orcids":["https://orcid.org/0000-0001-8948-9452"]},"institutions":[{"id":"https://openalex.org/I130217899","display_name":"\u00c5bo Akademi University","ror":"https://ror.org/029pk6x14","country_code":"FI","type":"education","lineage":["https://openalex.org/I130217899"]},{"id":"https://openalex.org/I155660961","display_name":"University of Turku","ror":"https://ror.org/05vghhr25","country_code":"FI","type":"education","lineage":["https://openalex.org/I155660961"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Otto Kauko","raw_affiliation_strings":["Turku Bioscience Centre, University of Turku and \u00c5bo Akademi University, Turku, Finland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Turku Bioscience Centre, University of Turku and \u00c5bo Akademi University, Turku, Finland","institution_ids":["https://openalex.org/I130217899","https://openalex.org/I155660961"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5052116809","display_name":"Jordi Mestres","orcid":"https://orcid.org/0000-0002-5202-4501","observed_orcids":["https://orcid.org/0000-0002-5202-4501"]},"institutions":[{"id":"https://openalex.org/I251424209","display_name":"Universitat de Girona","ror":"https://ror.org/01xdxns91","country_code":"ES","type":"education","lineage":["https://openalex.org/I251424209"]},{"id":"https://openalex.org/I4405281164","display_name":"Parc Cient\u00edfic de Barcelona","ror":"https://ror.org/03z3b5m17","country_code":"ES","type":"nonprofit","lineage":["https://openalex.org/I4405281164","https://openalex.org/I71999127"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Jordi Mestres","raw_affiliation_strings":["Chemotargets SL, Parc Cientific de Barcelona, Baldiri Reixac 4 (TR-03), Barcelona, Catalonia, Spain","Institut de Quimica Computacional i Catalisi, Facultat de Ciencies, Universitat de Girona, Girona, Catalonia, Spain"],"raw_orcid":"https://orcid.org/0000-0002-5202-4501","affiliations":[{"raw_affiliation_string":"Chemotargets SL, Parc Cientific de Barcelona, Baldiri Reixac 4 (TR-03), Barcelona, Catalonia, Spain","institution_ids":["https://openalex.org/I4405281164"]},{"raw_affiliation_string":"Institut de Quimica Computacional i Catalisi, Facultat de Ciencies, Universitat de Girona, Girona, Catalonia, Spain","institution_ids":["https://openalex.org/I251424209"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5016681267","display_name":"Tero A. Aittokallio","orcid":"https://orcid.org/0000-0002-0886-9769","observed_orcids":["https://orcid.org/0000-0002-0886-9769"]},"institutions":[{"id":"https://openalex.org/I1281400175","display_name":"Oslo University Hospital","ror":"https://ror.org/00j9c2840","country_code":"NO","type":"healthcare","lineage":["https://openalex.org/I1281400175"]},{"id":"https://openalex.org/I133731052","display_name":"University of Helsinki","ror":"https://ror.org/040af2s02","country_code":"FI","type":"education","lineage":["https://openalex.org/I133731052"]},{"id":"https://openalex.org/I184942183","display_name":"University of Oslo","ror":"https://ror.org/01xtthb56","country_code":"NO","type":"education","lineage":["https://openalex.org/I184942183"]},{"id":"https://openalex.org/I2800394112","display_name":"Helsinki University Hospital","ror":"https://ror.org/02e8hzf44","country_code":"FI","type":"healthcare","lineage":["https://openalex.org/I2800394112","https://openalex.org/I4210166427"]},{"id":"https://openalex.org/I4210133586","display_name":"Institute for Molecular Medicine Finland","ror":"https://ror.org/030sbze61","country_code":"FI","type":"facility","lineage":["https://openalex.org/I133731052","https://openalex.org/I4210133586"]},{"id":"https://openalex.org/I4391768107","display_name":"HiLIFE \u2013 El\u00e4m\u00e4ntieteiden Instituutti","ror":"https://ror.org/018bh0m68","country_code":"FI","type":"facility","lineage":["https://openalex.org/I133731052","https://openalex.org/I4391768107"]}],"countries":["FI","NO"],"is_corresponding":false,"raw_author_name":"Tero Aittokallio","raw_affiliation_strings":["Institute for Cancer Research, Department of Cancer Genetics, Oslo University Hospital, Oslo, Norway","Institute for Molecular Medicine Finland (FIMM), HiLIFE, University of Helsinki, Helsinki, Finland","Oslo Centre for Biostatistics and Epidemiology (OCBE), Faculty of Medicine, University of Oslo, Oslo, Norway","iCAN Digital Precision Cancer Medicine Flagship, University of Helsinki and Helsinki University Hospital, Helsinki, Finland"],"raw_orcid":"https://orcid.org/0000-0002-0886-9769","affiliations":[{"raw_affiliation_string":"Institute for Cancer Research, Department of Cancer Genetics, Oslo University Hospital, Oslo, Norway","institution_ids":["https://openalex.org/I1281400175"]},{"raw_affiliation_string":"Institute for Molecular Medicine Finland (FIMM), HiLIFE, University of Helsinki, Helsinki, Finland","institution_ids":["https://openalex.org/I133731052","https://openalex.org/I4210133586","https://openalex.org/I4391768107"]},{"raw_affiliation_string":"Oslo Centre for Biostatistics and Epidemiology (OCBE), Faculty of Medicine, University of Oslo, Oslo, Norway","institution_ids":["https://openalex.org/I184942183"]},{"raw_affiliation_string":"iCAN Digital Precision Cancer Medicine Flagship, University of Helsinki and Helsinki University Hospital, Helsinki, Finland","institution_ids":["https://openalex.org/I133731052","https://openalex.org/I2800394112"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5088861500","display_name":"Mitro Miihkinen","orcid":"https://orcid.org/0000-0001-6822-3647","observed_orcids":["https://orcid.org/0000-0001-6822-3647"]},"institutions":[{"id":"https://openalex.org/I133731052","display_name":"University of Helsinki","ror":"https://ror.org/040af2s02","country_code":"FI","type":"education","lineage":["https://openalex.org/I133731052"]},{"id":"https://openalex.org/I2800394112","display_name":"Helsinki University Hospital","ror":"https://ror.org/02e8hzf44","country_code":"FI","type":"healthcare","lineage":["https://openalex.org/I2800394112","https://openalex.org/I4210166427"]},{"id":"https://openalex.org/I4210133586","display_name":"Institute for Molecular Medicine Finland","ror":"https://ror.org/030sbze61","country_code":"FI","type":"facility","lineage":["https://openalex.org/I133731052","https://openalex.org/I4210133586"]},{"id":"https://openalex.org/I4391768107","display_name":"HiLIFE \u2013 El\u00e4m\u00e4ntieteiden Instituutti","ror":"https://ror.org/018bh0m68","country_code":"FI","type":"facility","lineage":["https://openalex.org/I133731052","https://openalex.org/I4391768107"]}],"countries":["FI"],"is_corresponding":true,"raw_author_name":"Mitro Miihkinen","raw_affiliation_strings":["Institute for Molecular Medicine Finland (FIMM), HiLIFE, University of Helsinki, Helsinki, Finland","iCAN Digital Precision Cancer Medicine Flagship, University of Helsinki and Helsinki University Hospital, Helsinki, Finland"],"raw_orcid":"https://orcid.org/0000-0001-6822-3647","affiliations":[{"raw_affiliation_string":"Institute for Molecular Medicine Finland (FIMM), HiLIFE, University of Helsinki, Helsinki, Finland","institution_ids":["https://openalex.org/I133731052","https://openalex.org/I4210133586","https://openalex.org/I4391768107"]},{"raw_affiliation_string":"iCAN Digital Precision Cancer Medicine Flagship, University of Helsinki and Helsinki University Hospital, Helsinki, Finland","institution_ids":["https://openalex.org/I133731052","https://openalex.org/I2800394112"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":10,"corresponding_author_ids":["https://openalex.org/A5088861500"],"corresponding_institution_ids":["https://openalex.org/I133731052","https://openalex.org/I2800394112","https://openalex.org/I4210133586","https://openalex.org/I4391768107"],"apc_list":{"value":3690,"currency":"USD","value_usd":3690},"apc_paid":{"value":3690,"currency":"USD","value_usd":3690},"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.00375639,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.0,"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"}},{"id":"https://openalex.org/T12534","display_name":"Protein Degradation and Inhibitors","score":0.0,"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/casein-kinase-2","display_name":"casein kinase 2","score":0.9810000061988831},{"id":"https://openalex.org/keywords/ck2-inhibitors","display_name":"CK2 inhibitors","score":0.9929999709129333},{"id":"https://openalex.org/keywords/cyclin-dependent-kinases","display_name":"cyclin-dependent kinases","score":0.8379999995231628},{"id":"https://openalex.org/keywords/off-target-toxicity","display_name":"off-target toxicity","score":0.7009999752044678},{"id":"https://openalex.org/keywords/allosteric-kinase-inhibitors","display_name":"allosteric kinase inhibitors","score":0.7319999933242798},{"id":"https://openalex.org/keywords/error-prediction-model","display_name":"error prediction model","score":0.7639999985694885},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.6779999732971191},{"id":"https://openalex.org/keywords/hit-prediction","display_name":"hit prediction","score":0.37599998712539673},{"id":"https://openalex.org/keywords/cancer-drug-targets","display_name":"cancer drug targets","score":0.527999997138977}],"concepts":[{"id":"https://openalex.org/C10679952","wikidata":"https://www.wikidata.org/wiki/Q5308937","display_name":"Druggability","level":3,"score":0.8170999884605408},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.6646999716758728},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5404999852180481},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.5234000086784363},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.47360000014305115},{"id":"https://openalex.org/C166342909","wikidata":"https://www.wikidata.org/wiki/Q845326","display_name":"Allosteric regulation","level":3,"score":0.4577000141143799},{"id":"https://openalex.org/C184235292","wikidata":"https://www.wikidata.org/wiki/Q421851","display_name":"Kinase","level":2,"score":0.44850000739097595},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.4318999946117401},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.4074000120162964},{"id":"https://openalex.org/C43521106","wikidata":"https://www.wikidata.org/wiki/Q2165493","display_name":"Pipeline (software)","level":2,"score":0.40389999747276306},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.39419999718666077},{"id":"https://openalex.org/C64903051","wikidata":"https://www.wikidata.org/wiki/Q2198549","display_name":"Drug development","level":3,"score":0.38690000772476196},{"id":"https://openalex.org/C143910341","wikidata":"https://www.wikidata.org/wiki/Q21102140","display_name":"Casein kinase 2","level":5,"score":0.36739999055862427},{"id":"https://openalex.org/C2989108626","wikidata":"https://www.wikidata.org/wiki/Q904407","display_name":"Drug target","level":2,"score":0.311599999666214},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.2953999936580658},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.2946000099182129},{"id":"https://openalex.org/C116834253","wikidata":"https://www.wikidata.org/wiki/Q2039217","display_name":"Identification (biology)","level":2,"score":0.2913999855518341},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.27869999408721924},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.27619999647140503},{"id":"https://openalex.org/C94795543","wikidata":"https://www.wikidata.org/wiki/Q3813754","display_name":"Human proteome project","level":4,"score":0.2637999951839447},{"id":"https://openalex.org/C103637391","wikidata":"https://www.wikidata.org/wiki/Q5308921","display_name":"Drug repositioning","level":3,"score":0.2563000023365021}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1038/s42004-026-02268-0","doi":"https://doi.org/10.1038/s42004-026-02268-0","is_oa":true,"landing_page_url":"https://doi.org/10.1038/s42004-026-02268-0","pdf_url":"https://www.nature.com/articles/s42004-026-02268-0_reference.pdf","source":{"id":"https://openalex.org/S4210191625","display_name":"Communications Chemistry","issn_l":"2399-3669","issn":["2399-3669"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-b","jufo-1","ki-jl-1","norway-1","oarl","poland-20","russia-white-list-1"],"host_organization":"https://openalex.org/P4310319908","host_organization_name":"Nature Portfolio","host_organization_lineage":["https://openalex.org/P4310319908","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Nature Portfolio","Springer Nature"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Communications Chemistry","raw_type":"journal-article"},{"id":"doi:10.1101/2025.11.12.688093","doi":"https://doi.org/10.1101/2025.11.12.688093","is_oa":true,"landing_page_url":"https://doi.org/10.1101/2025.11.12.688093","pdf_url":null,"source":{"id":"https://openalex.org/S4306402567","display_name":"bioRxiv (Cold Spring Harbor Laboratory)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I2750212522","host_organization_name":"Cold Spring Harbor Laboratory","host_organization_lineage":["https://openalex.org/I2750212522"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"bioRxiv","raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.1038/s42004-026-02268-0","doi":"https://doi.org/10.1038/s42004-026-02268-0","is_oa":true,"landing_page_url":"https://doi.org/10.1038/s42004-026-02268-0","pdf_url":"https://www.nature.com/articles/s42004-026-02268-0_reference.pdf","source":{"id":"https://openalex.org/S4210191625","display_name":"Communications Chemistry","issn_l":"2399-3669","issn":["2399-3669"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["cwts-core","doaj","dongbi-b","jufo-1","ki-jl-1","norway-1","oarl","poland-20","russia-white-list-1"],"host_organization":"https://openalex.org/P4310319908","host_organization_name":"Nature Portfolio","host_organization_lineage":["https://openalex.org/P4310319908","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Nature Portfolio","Springer Nature"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Communications Chemistry","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","score":0.9763000011444092,"display_name":"Good health and well-being"}],"study_designs":[],"awards":[{"id":"https://openalex.org/G8415752275","display_name":null,"funder_award_id":"2020-I78","funder_id":"https://openalex.org/F4320322725","funder_display_name":"China Scholarship Council"},{"id":"https://openalex.org/G8989450898","display_name":null,"funder_award_id":"00251048","funder_id":"https://openalex.org/F4320321726","funder_display_name":"Suomen Kulttuurirahasto"}],"funders":[{"id":"https://openalex.org/F4320310086","display_name":"Helsingin Yliopisto","ror":"https://ror.org/040af2s02"},{"id":"https://openalex.org/F4320321726","display_name":"Suomen Kulttuurirahasto","ror":"https://ror.org/027xav248"},{"id":"https://openalex.org/F4320322135","display_name":"Biomedicum Helsinki-s\u00e4\u00e4ti\u00f6","ror":"https://ror.org/02e8hzf44"},{"id":"https://openalex.org/F4320322725","display_name":"China Scholarship Council","ror":"https://ror.org/04atp4p48"},{"id":"https://openalex.org/F4320323313","display_name":"Turun Yliopisto","ror":"https://ror.org/05vghhr25"},{"id":"https://openalex.org/F4320323760","display_name":"Sigrid Jus\u00e9liuksen S\u00e4\u00e4ti\u00f6","ror":"https://ror.org/00ckakm23"},{"id":"https://openalex.org/F4320324406","display_name":"Paulon S\u00e4\u00e4ti\u00f6","ror":"https://ror.org/048e7gn38"},{"id":"https://openalex.org/F4320324828","display_name":"\u00c5bo Akademi","ror":null},{"id":"https://openalex.org/F4320328139","display_name":"Biocenter Finland","ror":"https://ror.org/03aay6c48"},{"id":"https://openalex.org/F4320333873","display_name":"Helsinki Institute of Life Science, Helsingin Yliopisto","ror":"https://ror.org/018bh0m68"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4416265171.pdf","grobid_xml":"https://content.openalex.org/works/W4416265171.grobid-xml"},"referenced_works_count":57,"referenced_works":["https://openalex.org/W979396035","https://openalex.org/W1579943541","https://openalex.org/W1988037271","https://openalex.org/W1988534836","https://openalex.org/W2018453465","https://openalex.org/W2019196704","https://openalex.org/W2039539528","https://openalex.org/W2043990744","https://openalex.org/W2054203041","https://openalex.org/W2134967712","https://openalex.org/W2150121030","https://openalex.org/W2158534713","https://openalex.org/W2167186282","https://openalex.org/W2177508090","https://openalex.org/W2319112298","https://openalex.org/W2588760275","https://openalex.org/W2887806978","https://openalex.org/W2890507936","https://openalex.org/W2912942083","https://openalex.org/W2969758322","https://openalex.org/W2984963349","https://openalex.org/W2990391624","https://openalex.org/W2992586577","https://openalex.org/W3011795964","https://openalex.org/W3014482292","https://openalex.org/W3097477146","https://openalex.org/W3107299541","https://openalex.org/W3124820795","https://openalex.org/W3147640036","https://openalex.org/W3162383196","https://openalex.org/W3164680581","https://openalex.org/W3168436232","https://openalex.org/W3189949217","https://openalex.org/W4210276538","https://openalex.org/W4210649472","https://openalex.org/W4310388409","https://openalex.org/W4321004438","https://openalex.org/W4385971578","https://openalex.org/W4388129461","https://openalex.org/W4388455891","https://openalex.org/W4390509917","https://openalex.org/W4398171276","https://openalex.org/W4398250404","https://openalex.org/W4401411045","https://openalex.org/W4401864577","https://openalex.org/W4402087452","https://openalex.org/W4402441163","https://openalex.org/W4403090823","https://openalex.org/W4404599162","https://openalex.org/W4404642710","https://openalex.org/W4408067738","https://openalex.org/W4408579100","https://openalex.org/W4409676131","https://openalex.org/W4412728027","https://openalex.org/W4412929241","https://openalex.org/W4414498278","https://openalex.org/W7213411191"],"related_works":["https://openalex.org/W7212443018","https://openalex.org/W4412363461","https://openalex.org/W4385758850","https://openalex.org/W7166659750","https://openalex.org/W7161155075","https://openalex.org/W2983737607","https://openalex.org/W3011004456","https://openalex.org/W1973180272","https://openalex.org/W2029938442","https://openalex.org/W2590525769"],"abstract_inverted_index":{"A":[0],"key":[1],"challenge":[2],"in":[3,43,55,90],"drug":[4,32,155],"development":[5],"is":[6,128],"identification":[7],"of":[8,13,21],"druggable":[9],"targets,":[10],"the":[11,76,163,187],"modulation":[12],"which":[14,48],"attenuates":[15],"disease":[16],"progression,":[17],"while":[18],"avoiding":[19],"inhibition":[20],"proteins":[22],"that":[23,65,124],"lead":[24,108],"to":[25,84,102,180],"dose-limiting":[26],"toxicities.":[27],"Here,":[28],"we":[29,63,122,148],"investigate":[30],"a":[31,39,81,96,150,182],"target,":[33],"casein":[34],"kinase":[35,41,70,167],"2":[36],"(CK2)":[37],"-":[38,46],"serine/threonine":[40],"implicated":[42],"multiple":[44],"cancers":[45],"for":[47,189],"existing":[49,77],"inhibitors":[50,161],"have":[51,80],"so":[52],"far":[53],"failed":[54],"clinical":[56,91],"trials.":[57,92],"Using":[58],"molecular":[59,132],"and":[60,106,117,136,158],"pharmacoepidemiology":[61],"approaches,":[62],"show":[64,123],"small":[66],"molecules":[67],"targeting":[68,162],"cyclin-dependent":[69],"(CDK)":[71],"family":[72],"members":[73],"CDK1/2/7/9,":[74],"including":[75],"CK2":[78,166],"inhibitors,":[79],"higher":[82],"risk":[83],"induce":[85],"adverse":[86],"effects":[87],"or":[88],"failing":[89],"We":[93],"then":[94],"establish":[95],"machine":[97],"learning":[98],"(ML)-assisted":[99],"discovery":[100,156],"pipeline":[101,157,177],"redesign":[103],"more":[104,113],"specific":[105],"allosteric":[107],"compounds":[109],"against":[110],"CK2,":[111],"with":[112,141,168],"selective":[114,126],"on-target":[115],"binding":[116],"favourable":[118],"off-target":[119],"profile.":[120],"Importantly,":[121],"such":[125],"design":[127],"possible":[129],"when":[130],"standard":[131],"docking,":[133],"CDK-liability":[134],"filtering":[135],"ML":[137],"algorithms":[138],"are":[139],"combined":[140],"an":[142],"error":[143],"prediction":[144,176],"model.":[145],"Taken":[146],"together,":[147],"report":[149],"simple":[151],"yet":[152],"efficient":[153],"ML-powered":[154],"novel":[159],"submicromolar":[160],"clinically":[164,170],"relevant":[165],"no":[169],"approved":[171],"antagonists":[172],"currently":[173],"available.":[174],"Our":[175],"was":[178],"able":[179],"achieve":[181],"90%":[183],"hit-rate,":[184],"significantly":[185],"reducing":[186],"need":[188],"subsequent":[190],"wet-lab":[191],"validation.":[192]},"counts_by_year":[],"updated_date":"2026-11-10T11:39:43.021295","created_date":"2025-11-14T00:00:00"}