{"id":"https://openalex.org/W2744129621","doi":"https://doi.org/10.1371/journal.pcbi.1005678","title":"Computational-experimental approach to drug-target interaction mapping: A case study on kinase inhibitors","display_name":"Computational-experimental approach to drug-target interaction mapping: A case study on kinase inhibitors","publication_year":2017,"publication_date":"2017-08-07","ids":{"openalex":"https://openalex.org/W2744129621","doi":"https://doi.org/10.1371/journal.pcbi.1005678","mag":"2744129621","pmid":"https://pubmed.ncbi.nlm.nih.gov/28787438"},"language":"en","primary_location":{"id":"doi:10.1371/journal.pcbi.1005678","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1005678","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1005678&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLOS Computational Biology","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1005678&type=printable","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5017141939","display_name":"Anna Cicho\u0144ska","orcid":"https://orcid.org/0000-0003-1072-8858"},"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/I32943570","display_name":"Helsinki Institute for Information Technology","ror":"https://ror.org/05kph4940","country_code":"FI","type":"facility","lineage":["https://openalex.org/I133731052","https://openalex.org/I32943570","https://openalex.org/I9927081"]},{"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/I9927081","display_name":"Aalto University","ror":"https://ror.org/020hwjq30","country_code":"FI","type":"education","lineage":["https://openalex.org/I9927081"]}],"countries":["FI"],"is_corresponding":true,"raw_author_name":"Anna Cichonska","raw_affiliation_strings":["Helsinki Institute for Information Technology HIIT, Department of Computer Science, Aalto University, Espoo, Finland","Institute for Molecular Medicine Finland FIMM, University of Helsinki, Helsinki, Finland"],"raw_orcid":"https://orcid.org/0000-0003-1072-8858","affiliations":[{"raw_affiliation_string":"Helsinki Institute for Information Technology HIIT, Department of Computer Science, Aalto University, Espoo, Finland","institution_ids":["https://openalex.org/I32943570","https://openalex.org/I9927081"]},{"raw_affiliation_string":"Institute for Molecular Medicine Finland FIMM, University of Helsinki, Helsinki, Finland","institution_ids":["https://openalex.org/I133731052","https://openalex.org/I4210133586"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5049038656","display_name":"Balaguru Ravikumar","orcid":"https://orcid.org/0000-0003-0500-533X"},"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"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Balaguru Ravikumar","raw_affiliation_strings":["Institute for Molecular Medicine Finland FIMM, University of Helsinki, Helsinki, Finland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute for Molecular Medicine Finland FIMM, University of Helsinki, Helsinki, Finland","institution_ids":["https://openalex.org/I133731052","https://openalex.org/I4210133586"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055691523","display_name":"Elina Parri","orcid":"https://orcid.org/0000-0002-9144-5421"},"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"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Elina Parri","raw_affiliation_strings":["Institute for Molecular Medicine Finland FIMM, University of Helsinki, Helsinki, Finland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute for Molecular Medicine Finland FIMM, University of Helsinki, Helsinki, Finland","institution_ids":["https://openalex.org/I133731052","https://openalex.org/I4210133586"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026664404","display_name":"Sanna Timonen","orcid":"https://orcid.org/0000-0002-8139-5950"},"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"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Sanna Timonen","raw_affiliation_strings":["Institute for Molecular Medicine Finland FIMM, University of Helsinki, Helsinki, Finland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute for Molecular Medicine Finland FIMM, University of Helsinki, Helsinki, Finland","institution_ids":["https://openalex.org/I133731052","https://openalex.org/I4210133586"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021993986","display_name":"Tapio Pahikkala","orcid":"https://orcid.org/0000-0003-4183-2455"},"institutions":[{"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":"Tapio Pahikkala","raw_affiliation_strings":["Department of Information Technology, University of Turku, Turku, Finland"],"raw_orcid":"https://orcid.org/0000-0003-4183-2455","affiliations":[{"raw_affiliation_string":"Department of Information Technology, University of Turku, Turku, Finland","institution_ids":["https://openalex.org/I155660961"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084144711","display_name":"Antti Airola","orcid":"https://orcid.org/0000-0002-1010-4386"},"institutions":[{"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":"Antti Airola","raw_affiliation_strings":["Department of Information Technology, University of Turku, Turku, Finland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Information Technology, University of Turku, Turku, Finland","institution_ids":["https://openalex.org/I155660961"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067760174","display_name":"Krister Wennerberg","orcid":"https://orcid.org/0000-0002-1352-4220"},"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"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Krister Wennerberg","raw_affiliation_strings":["Institute for Molecular Medicine Finland FIMM, University of Helsinki, Helsinki, Finland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute for Molecular Medicine Finland FIMM, University of Helsinki, Helsinki, Finland","institution_ids":["https://openalex.org/I133731052","https://openalex.org/I4210133586"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091883185","display_name":"Juho Rousu","orcid":"https://orcid.org/0000-0002-0705-4314"},"institutions":[{"id":"https://openalex.org/I32943570","display_name":"Helsinki Institute for Information Technology","ror":"https://ror.org/05kph4940","country_code":"FI","type":"facility","lineage":["https://openalex.org/I133731052","https://openalex.org/I32943570","https://openalex.org/I9927081"]},{"id":"https://openalex.org/I9927081","display_name":"Aalto University","ror":"https://ror.org/020hwjq30","country_code":"FI","type":"education","lineage":["https://openalex.org/I9927081"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Juho Rousu","raw_affiliation_strings":["Helsinki Institute for Information Technology HIIT, Department of Computer Science, Aalto University, Espoo, Finland"],"raw_orcid":"https://orcid.org/0000-0002-0705-4314","affiliations":[{"raw_affiliation_string":"Helsinki Institute for Information Technology HIIT, Department of Computer Science, Aalto University, Espoo, Finland","institution_ids":["https://openalex.org/I32943570","https://openalex.org/I9927081"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5016681267","display_name":"Tero Aittokallio","orcid":"https://orcid.org/0000-0002-0886-9769"},"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/I155660961","display_name":"University of Turku","ror":"https://ror.org/05vghhr25","country_code":"FI","type":"education","lineage":["https://openalex.org/I155660961"]},{"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"]}],"countries":["FI"],"is_corresponding":true,"raw_author_name":"Tero Aittokallio","raw_affiliation_strings":["Department of Mathematics and Statistics, University of Turku, Turku, Finland","Institute for Molecular Medicine Finland FIMM, University of Helsinki, Helsinki, Finland"],"raw_orcid":"https://orcid.org/0000-0002-0886-9769","affiliations":[{"raw_affiliation_string":"Department of Mathematics and Statistics, University of Turku, Turku, Finland","institution_ids":["https://openalex.org/I155660961"]},{"raw_affiliation_string":"Institute for Molecular Medicine Finland FIMM, University of Helsinki, Helsinki, Finland","institution_ids":["https://openalex.org/I133731052","https://openalex.org/I4210133586"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5016681267","https://openalex.org/A5017141939"],"corresponding_institution_ids":["https://openalex.org/I133731052","https://openalex.org/I155660961","https://openalex.org/I32943570","https://openalex.org/I4210133586","https://openalex.org/I9927081"],"apc_list":{"value":2655,"currency":"USD","value_usd":2655},"apc_paid":{"value":2655,"currency":"USD","value_usd":2655},"fwci":9.5635,"has_fulltext":true,"cited_by_count":130,"citation_normalized_percentile":{"value":0.98591273,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":100},"biblio":{"volume":"13","issue":"8","first_page":"e1005678","last_page":"e1005678"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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":0.9998000264167786,"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/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9972000122070312,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10887","display_name":"Bioinformatics and Genomic Networks","score":0.9668999910354614,"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/computational-biology","display_name":"Computational biology","score":0.6447652578353882},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.6433581709861755},{"id":"https://openalex.org/keywords/ibrutinib","display_name":"Ibrutinib","score":0.5537991523742676},{"id":"https://openalex.org/keywords/kinase","display_name":"Kinase","score":0.5147190690040588},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.49359309673309326},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.4918665885925293},{"id":"https://openalex.org/keywords/brutons-tyrosine-kinase","display_name":"Bruton's tyrosine kinase","score":0.4738728702068329},{"id":"https://openalex.org/keywords/drug-development","display_name":"Drug development","score":0.45782265067100525},{"id":"https://openalex.org/keywords/chembl","display_name":"chEMBL","score":0.45270535349845886},{"id":"https://openalex.org/keywords/tyrosine-kinase","display_name":"Tyrosine kinase","score":0.4503445029258728},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.3508104979991913},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3414399027824402},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.33800286054611206},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.3070158362388611},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.23580041527748108},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.16718080639839172},{"id":"https://openalex.org/keywords/signal-transduction","display_name":"Signal transduction","score":0.1455952525138855},{"id":"https://openalex.org/keywords/genetics","display_name":"Genetics","score":0.12985020875930786}],"concepts":[{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.6447652578353882},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.6433581709861755},{"id":"https://openalex.org/C2779878957","wikidata":"https://www.wikidata.org/wiki/Q5984881","display_name":"Ibrutinib","level":4,"score":0.5537991523742676},{"id":"https://openalex.org/C184235292","wikidata":"https://www.wikidata.org/wiki/Q421851","display_name":"Kinase","level":2,"score":0.5147190690040588},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.49359309673309326},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.4918665885925293},{"id":"https://openalex.org/C90059517","wikidata":"https://www.wikidata.org/wiki/Q423572","display_name":"Bruton's tyrosine kinase","level":4,"score":0.4738728702068329},{"id":"https://openalex.org/C64903051","wikidata":"https://www.wikidata.org/wiki/Q2198549","display_name":"Drug development","level":3,"score":0.45782265067100525},{"id":"https://openalex.org/C63222358","wikidata":"https://www.wikidata.org/wiki/Q6120337","display_name":"chEMBL","level":3,"score":0.45270535349845886},{"id":"https://openalex.org/C42362537","wikidata":"https://www.wikidata.org/wiki/Q87099740","display_name":"Tyrosine kinase","level":3,"score":0.4503445029258728},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.3508104979991913},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3414399027824402},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.33800286054611206},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.3070158362388611},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.23580041527748108},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.16718080639839172},{"id":"https://openalex.org/C62478195","wikidata":"https://www.wikidata.org/wiki/Q828130","display_name":"Signal transduction","level":2,"score":0.1455952525138855},{"id":"https://openalex.org/C54355233","wikidata":"https://www.wikidata.org/wiki/Q7162","display_name":"Genetics","level":1,"score":0.12985020875930786},{"id":"https://openalex.org/C2777938653","wikidata":"https://www.wikidata.org/wiki/Q1088156","display_name":"Chronic lymphocytic leukemia","level":3,"score":0.0},{"id":"https://openalex.org/C2778461978","wikidata":"https://www.wikidata.org/wiki/Q29496","display_name":"Leukemia","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015233","descriptor_name":"Models, Statistical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015233","descriptor_name":"Models, Statistical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015233","descriptor_name":"Models, Statistical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","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":8,"locations":[{"id":"doi:10.1371/journal.pcbi.1005678","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1005678","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1005678&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLOS Computational Biology","raw_type":"journal-article"},{"id":"pmid:28787438","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/28787438","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":"PLoS computational biology","raw_type":null},{"id":"pmh:oai:helda.helsinki.fi:10138/214423","is_oa":true,"landing_page_url":"http://hdl.handle.net/10138/214423","pdf_url":"http://hdl.handle.net/10138/214423","source":{"id":"https://openalex.org/S4210213322","display_name":"Ty\u00f6v\u00e4entutkimus Vuosikirja","issn_l":"0784-1272","issn":["0784-1272","1459-7780"],"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":"","raw_type":"Article"},{"id":"pmh:oai:RePEc:plo:pcbi00:1005678","is_oa":false,"landing_page_url":"https://journals.plos.org/ploscompbiol/article?id=10.1371/journal.pcbi.1005678","pdf_url":null,"source":{"id":"https://openalex.org/S4306401271","display_name":"RePEc: Research Papers in Economics","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I77793887","host_organization_name":"Federal Reserve Bank of St. Louis","host_organization_lineage":["https://openalex.org/I77793887"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"article"},{"id":"pmh:oai:aaltodoc.aalto.fi:123456789/28786","is_oa":true,"landing_page_url":"https://aaltodoc.aalto.fi/handle/123456789/28786","pdf_url":null,"source":{"id":"https://openalex.org/S4306401662","display_name":"Aaltodoc (Aalto University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I9927081","host_organization_name":"Aalto University","host_organization_lineage":["https://openalex.org/I9927081"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:doaj.org/article:7279e5f8bd5b43b087551e17292e5595","is_oa":true,"landing_page_url":"https://doaj.org/article/7279e5f8bd5b43b087551e17292e5595","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"PLoS Computational Biology, Vol 13, Iss 8, p e1005678 (2017)","raw_type":"article"},{"id":"pmh:oai:figshare.com:article/5283907","is_oa":true,"landing_page_url":"https://figshare.com/articles/dataset/Computational-experimental_approach_to_drug-target_interaction_mapping_A_case_study_on_kinase_inhibitors/5283907","pdf_url":null,"source":{"id":"https://openalex.org/S4377196282","display_name":"Figshare","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210132348","host_organization_name":"Figshare (United Kingdom)","host_organization_lineage":["https://openalex.org/I4210132348"],"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":"","raw_type":"Dataset"},{"id":"pmh:oai:pubmedcentral.nih.gov:5560747","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/5560747","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"PLoS Comput Biol","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1371/journal.pcbi.1005678","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1005678","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1005678&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLOS Computational Biology","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Decent work and economic growth","id":"https://metadata.un.org/sdg/8","score":0.5600000023841858}],"awards":[{"id":"https://openalex.org/G1695794977","display_name":null,"funder_award_id":"272577","funder_id":"https://openalex.org/F4320321108","funder_display_name":"Academy of Finland"},{"id":"https://openalex.org/G2314282588","display_name":null,"funder_award_id":"295496","funder_id":"https://openalex.org/F4320321108","funder_display_name":"Academy of Finland"},{"id":"https://openalex.org/G2353456466","display_name":null,"funder_award_id":"272437","funder_id":"https://openalex.org/F4320321108","funder_display_name":"Academy of Finland"},{"id":"https://openalex.org/G3462188708","display_name":null,"funder_award_id":"295504","funder_id":"https://openalex.org/F4320321108","funder_display_name":"Academy of Finland"},{"id":"https://openalex.org/G3756483984","display_name":null,"funder_award_id":"310507","funder_id":"https://openalex.org/F4320321108","funder_display_name":"Academy of Finland"},{"id":"https://openalex.org/G7252477371","display_name":null,"funder_award_id":"277293","funder_id":"https://openalex.org/F4320321108","funder_display_name":"Academy of Finland"},{"id":"https://openalex.org/G7447462295","display_name":null,"funder_award_id":"289903","funder_id":"https://openalex.org/F4320321108","funder_display_name":"Academy of Finland"},{"id":"https://openalex.org/G8184400517","display_name":null,"funder_award_id":"269862","funder_id":"https://openalex.org/F4320321108","funder_display_name":"Academy of Finland"}],"funders":[{"id":"https://openalex.org/F4320321108","display_name":"Academy of Finland","ror":"https://ror.org/05k73zm37"},{"id":"https://openalex.org/F4320323760","display_name":"Sigrid Jus\u00e9liuksen S\u00e4\u00e4ti\u00f6","ror":"https://ror.org/00ckakm23"},{"id":"https://openalex.org/F4320323824","display_name":"Sy\u00f6p\u00e4j\u00e4rjest\u00f6t","ror":"https://ror.org/05pgg4z49"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2744129621.pdf","grobid_xml":"https://content.openalex.org/works/W2744129621.grobid-xml"},"referenced_works_count":65,"referenced_works":["https://openalex.org/W1731081199","https://openalex.org/W1755117326","https://openalex.org/W1862448690","https://openalex.org/W1928552520","https://openalex.org/W1972156862","https://openalex.org/W1975875968","https://openalex.org/W1976576119","https://openalex.org/W1980174503","https://openalex.org/W1984014392","https://openalex.org/W2015904350","https://openalex.org/W2022609682","https://openalex.org/W2023839852","https://openalex.org/W2026521278","https://openalex.org/W2033757486","https://openalex.org/W2033906815","https://openalex.org/W2035585923","https://openalex.org/W2064264167","https://openalex.org/W2076668628","https://openalex.org/W2079745490","https://openalex.org/W2082032299","https://openalex.org/W2086286404","https://openalex.org/W2087064593","https://openalex.org/W2088970363","https://openalex.org/W2106029302","https://openalex.org/W2107081909","https://openalex.org/W2107158607","https://openalex.org/W2108933868","https://openalex.org/W2109991441","https://openalex.org/W2117022661","https://openalex.org/W2126671570","https://openalex.org/W2126996906","https://openalex.org/W2128245586","https://openalex.org/W2130479394","https://openalex.org/W2131321938","https://openalex.org/W2135007932","https://openalex.org/W2138274020","https://openalex.org/W2151971404","https://openalex.org/W2152265294","https://openalex.org/W2153531183","https://openalex.org/W2153838454","https://openalex.org/W2154718035","https://openalex.org/W2158926004","https://openalex.org/W2167212630","https://openalex.org/W2177411254","https://openalex.org/W2200017991","https://openalex.org/W2256119113","https://openalex.org/W2256553158","https://openalex.org/W2259538443","https://openalex.org/W2318546857","https://openalex.org/W2330317998","https://openalex.org/W2398999308","https://openalex.org/W2404321006","https://openalex.org/W2419892062","https://openalex.org/W2440171437","https://openalex.org/W2494869284","https://openalex.org/W2527836113","https://openalex.org/W2556014018","https://openalex.org/W2558698012","https://openalex.org/W2563678022","https://openalex.org/W2580903965","https://openalex.org/W2592742128","https://openalex.org/W2597855421","https://openalex.org/W2739999456","https://openalex.org/W3105403777","https://openalex.org/W6732280925"],"related_works":["https://openalex.org/W1830209188","https://openalex.org/W2990290302","https://openalex.org/W3083764575","https://openalex.org/W2557815702","https://openalex.org/W2955099322","https://openalex.org/W2168006562","https://openalex.org/W2614001962","https://openalex.org/W2512656347","https://openalex.org/W2981016883","https://openalex.org/W2047415399"],"abstract_inverted_index":{"Due":[0],"to":[1,29,160],"relatively":[2,125],"high":[3,126,204],"costs":[4],"and":[5,74,84,117,136,220,228,247,250,282],"labor":[6],"required":[7],"for":[8,42,62,81,145,169,256,270,283,290],"experimental":[9,53,148,235],"profiling":[10,115],"of":[11,16,35,47,87,128,142,165,213,277,279,286],"the":[12,37,48,56,82,97,134,140,143,147,158,216,223,229,245,263,275,284],"full":[13],"target":[14,167,288],"space":[15],"chemical":[17],"compounds,":[18,281],"various":[19],"machine":[20],"learning":[21],"models":[22],"have":[23],"been":[24],"proposed":[25],"as":[26,96],"cost-effective":[27],"means":[28],"advance":[30],"this":[31],"process":[32],"in":[33,55,110,150],"terms":[34],"predicting":[36,166],"most":[38,46],"potent":[39],"compound-target":[40,152],"interactions":[41,89,168],"subsequent":[43],"verification.":[44],"However,":[45],"model":[49,144,159,254],"predictions":[50],"lack":[51],"direct":[52],"validation":[54,236,248,255],"laboratory,":[57],"making":[58],"their":[59],"practical":[60,257,268],"benefits":[61,269],"drug":[63,174,291],"discovery":[64],"or":[65],"repurposing":[66,292],"applications":[67],"largely":[68],"unknown.":[69],"Here,":[70],"we":[71,104,156,187,207],"therefore":[72,251],"introduce":[73],"carefully":[75],"test":[76],"a":[77,91,111,161,171,183],"systematic":[78],"computational-experimental":[79],"framework":[80],"prediction":[83,98],"pre-clinical":[85],"verification":[86],"drug-target":[88],"using":[90],"well-established":[92],"kernel-based":[93,264],"regression":[94],"algorithm":[95],"model.":[99],"To":[100],"evaluate":[101],"its":[102],"performance,":[103],"first":[105],"predicted":[106,135,205],"unmeasured":[107],"binding":[108,179],"affinities":[109],"large-scale":[112],"kinase":[113,226,231],"inhibitor":[114,194],"study,":[116,186],"then":[118],"experimentally":[119,208],"tested":[120],"100":[121],"compound-kinase":[122],"pairs.":[123],"The":[124],"correlation":[127],"0.77":[129],"(p":[130],"<":[131],"0.0001)":[132],"between":[133,244],"measured":[137],"bioactivities":[138],"supports":[139],"potential":[141],"filling":[146],"gaps":[149],"existing":[151],"interaction":[153],"maps.":[154],"Further,":[155],"subjected":[157],"more":[162],"challenging":[163],"task":[164],"such":[170],"new":[172,211,287],"candidate":[173],"compound":[175],"that":[176,262],"lacks":[177],"prior":[178],"profile":[180],"information.":[181],"As":[182],"specific":[184],"case":[185],"used":[188],"tivozanib,":[189,214],"an":[190],"investigational":[191,280],"VEGF":[192],"receptor":[193],"with":[195,203],"currently":[196],"unknown":[197],"off-target":[198],"profile.":[199],"Among":[200],"7":[201],"kinases":[202,218],"affinity,":[206],"validated":[209],"4":[210],"off-targets":[212],"namely":[215],"Src-family":[217],"FRK":[219],"FYN":[221],"A,":[222],"non-receptor":[224],"tyrosine":[225],"ABL1,":[227],"serine/threonine":[230],"SLK.":[232],"Our":[233],"sub-sequent":[234],"protocol":[237],"effectively":[238],"avoids":[239],"any":[240],"possible":[241],"information":[242],"leakage":[243],"training":[246],"data,":[249],"enables":[252],"rigorous":[253],"applications.":[258,293],"These":[259],"results":[260],"demonstrate":[261],"modeling":[265],"approach":[266],"offers":[267],"probing":[271],"novel":[272],"insights":[273],"into":[274],"mode":[276],"action":[278],"identification":[285],"selectivities":[289]},"counts_by_year":[{"year":2026,"cited_by_count":8},{"year":2025,"cited_by_count":8},{"year":2024,"cited_by_count":22},{"year":2023,"cited_by_count":16},{"year":2022,"cited_by_count":12},{"year":2021,"cited_by_count":19},{"year":2020,"cited_by_count":17},{"year":2019,"cited_by_count":14},{"year":2018,"cited_by_count":12},{"year":2017,"cited_by_count":2}],"updated_date":"2026-07-23T08:03:31.855105","created_date":"2025-10-10T00:00:00"}