{"id":"https://openalex.org/W2109991441","doi":"https://doi.org/10.1093/bib/bbu010","title":"Toward more realistic drug-target interaction predictions","display_name":"Toward more realistic drug-target interaction predictions","publication_year":2014,"publication_date":"2014-04-09","ids":{"openalex":"https://openalex.org/W2109991441","doi":"https://doi.org/10.1093/bib/bbu010","mag":"2109991441","pmid":"https://pubmed.ncbi.nlm.nih.gov/24723570"},"language":"en","primary_location":{"id":"doi:10.1093/bib/bbu010","is_oa":false,"landing_page_url":"https://doi.org/10.1093/bib/bbu010","pdf_url":null,"source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"is_oa":false,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Briefings in Bioinformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4364066","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","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"]},{"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/I52099693","display_name":"University of York","ror":"https://ror.org/04m01e293","country_code":"GB","type":"education","lineage":["https://openalex.org/I52099693"]}],"countries":["FI","GB"],"is_corresponding":false,"raw_author_name":"T. Pahikkala","raw_affiliation_strings":["Department of Biology, University of York, U","Institute for Molecular Medicine Finland (FIMM), P.O. Box 20 (Tukholmankatu 8), FI-00014 University of Helsinki, Helsinki, Finland","FIMM, University of Helsinki, Finland","Department of Information Technology, University of Turku, Finland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biology, University of York, U","institution_ids":["https://openalex.org/I52099693"]},{"raw_affiliation_string":"Institute for Molecular Medicine Finland (FIMM), P.O. Box 20 (Tukholmankatu 8), FI-00014 University of Helsinki, Helsinki, Finland","institution_ids":["https://openalex.org/I4210133586"]},{"raw_affiliation_string":"FIMM, University of Helsinki, Finland","institution_ids":["https://openalex.org/I4210133586"]},{"raw_affiliation_string":"Department of Information Technology, University of 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"]},{"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/I52099693","display_name":"University of York","ror":"https://ror.org/04m01e293","country_code":"GB","type":"education","lineage":["https://openalex.org/I52099693"]}],"countries":["FI","GB"],"is_corresponding":false,"raw_author_name":"A. Airola","raw_affiliation_strings":["Department of Information Technology, University of Turku, Finland","Department of Biology, University of York, U","FIMM, University of Helsinki, Finland","Institute for Molecular Medicine Finland (FIMM), P.O. Box 20 (Tukholmankatu 8), FI-00014 University of Helsinki, Helsinki, Finland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Information Technology, University of Turku, Finland","institution_ids":["https://openalex.org/I155660961"]},{"raw_affiliation_string":"Department of Biology, University of York, U","institution_ids":["https://openalex.org/I52099693"]},{"raw_affiliation_string":"FIMM, University of Helsinki, Finland","institution_ids":["https://openalex.org/I4210133586"]},{"raw_affiliation_string":"Institute for Molecular Medicine Finland (FIMM), P.O. Box 20 (Tukholmankatu 8), FI-00014 University of Helsinki, Helsinki, Finland","institution_ids":["https://openalex.org/I4210133586"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007296307","display_name":"Samuli Pietil\u00e4","orcid":null},"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"]},{"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/I52099693","display_name":"University of York","ror":"https://ror.org/04m01e293","country_code":"GB","type":"education","lineage":["https://openalex.org/I52099693"]}],"countries":["FI","GB"],"is_corresponding":false,"raw_author_name":"S. Pietila","raw_affiliation_strings":["Institute for Molecular Medicine Finland (FIMM), P.O. Box 20 (Tukholmankatu 8), FI-00014 University of Helsinki, Helsinki, Finland","Department of Biology, University of York, U","FIMM, University of Helsinki, Finland","Department of Information Technology, University of Turku, Finland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute for Molecular Medicine Finland (FIMM), P.O. Box 20 (Tukholmankatu 8), FI-00014 University of Helsinki, Helsinki, Finland","institution_ids":["https://openalex.org/I4210133586"]},{"raw_affiliation_string":"Department of Biology, University of York, U","institution_ids":["https://openalex.org/I52099693"]},{"raw_affiliation_string":"FIMM, University of Helsinki, Finland","institution_ids":["https://openalex.org/I4210133586"]},{"raw_affiliation_string":"Department of Information Technology, University of Turku, Finland","institution_ids":["https://openalex.org/I155660961"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090689126","display_name":"Sushil Kumar Shakyawar","orcid":"https://orcid.org/0000-0003-4046-6836"},"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"]},{"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/I52099693","display_name":"University of York","ror":"https://ror.org/04m01e293","country_code":"GB","type":"education","lineage":["https://openalex.org/I52099693"]}],"countries":["FI","GB"],"is_corresponding":false,"raw_author_name":"S. Shakyawar","raw_affiliation_strings":["FIMM, University of Helsinki, Finland","Institute for Molecular Medicine Finland (FIMM), P.O. Box 20 (Tukholmankatu 8), FI-00014 University of Helsinki, Helsinki, Finland","Department of Biology, University of York, U","Department of Information Technology, University of Turku, Finland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"FIMM, University of Helsinki, Finland","institution_ids":["https://openalex.org/I4210133586"]},{"raw_affiliation_string":"Institute for Molecular Medicine Finland (FIMM), P.O. Box 20 (Tukholmankatu 8), FI-00014 University of Helsinki, Helsinki, Finland","institution_ids":["https://openalex.org/I4210133586"]},{"raw_affiliation_string":"Department of Biology, University of York, U","institution_ids":["https://openalex.org/I52099693"]},{"raw_affiliation_string":"Department of Information Technology, University of Turku, Finland","institution_ids":["https://openalex.org/I155660961"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001104871","display_name":"Agnieszka Szwajda","orcid":null},"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"]},{"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/I52099693","display_name":"University of York","ror":"https://ror.org/04m01e293","country_code":"GB","type":"education","lineage":["https://openalex.org/I52099693"]}],"countries":["FI","GB"],"is_corresponding":false,"raw_author_name":"A. Szwajda","raw_affiliation_strings":["Department of Biology, University of York, U","Department of Information Technology, University of Turku, Finland","FIMM, University of Helsinki, Finland","Institute for Molecular Medicine Finland (FIMM), P.O. Box 20 (Tukholmankatu 8), FI-00014 University of Helsinki, Helsinki, Finland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biology, University of York, U","institution_ids":["https://openalex.org/I52099693"]},{"raw_affiliation_string":"Department of Information Technology, University of Turku, Finland","institution_ids":["https://openalex.org/I155660961"]},{"raw_affiliation_string":"FIMM, University of Helsinki, Finland","institution_ids":["https://openalex.org/I4210133586"]},{"raw_affiliation_string":"Institute for Molecular Medicine Finland (FIMM), P.O. Box 20 (Tukholmankatu 8), FI-00014 University of Helsinki, Helsinki, Finland","institution_ids":["https://openalex.org/I4210133586"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083397767","display_name":"Jing Tang","orcid":"https://orcid.org/0000-0001-7480-7710"},"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"]},{"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/I52099693","display_name":"University of York","ror":"https://ror.org/04m01e293","country_code":"GB","type":"education","lineage":["https://openalex.org/I52099693"]}],"countries":["FI","GB"],"is_corresponding":false,"raw_author_name":"J. Tang","raw_affiliation_strings":["Department of Biology, University of York, U","Department of Information Technology, University of Turku, Finland","Institute for Molecular Medicine Finland (FIMM), P.O. Box 20 (Tukholmankatu 8), FI-00014 University of Helsinki, Helsinki, Finland","FIMM, University of Helsinki, Finland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biology, University of York, U","institution_ids":["https://openalex.org/I52099693"]},{"raw_affiliation_string":"Department of Information Technology, University of Turku, Finland","institution_ids":["https://openalex.org/I155660961"]},{"raw_affiliation_string":"Institute for Molecular Medicine Finland (FIMM), P.O. Box 20 (Tukholmankatu 8), FI-00014 University of Helsinki, Helsinki, Finland","institution_ids":["https://openalex.org/I4210133586"]},{"raw_affiliation_string":"FIMM, University of Helsinki, Finland","institution_ids":["https://openalex.org/I4210133586"]}]},{"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/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"]},{"id":"https://openalex.org/I52099693","display_name":"University of York","ror":"https://ror.org/04m01e293","country_code":"GB","type":"education","lineage":["https://openalex.org/I52099693"]}],"countries":["FI","GB"],"is_corresponding":true,"raw_author_name":"T. Aittokallio","raw_affiliation_strings":["Department of Biology, University of York, U","FIMM, University of Helsinki, Finland","Department of Information Technology, University of Turku, Finland","Institute for Molecular Medicine Finland (FIMM), P.O. Box 20 (Tukholmankatu 8), FI-00014 University of Helsinki, Helsinki, Finland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biology, University of York, U","institution_ids":["https://openalex.org/I52099693"]},{"raw_affiliation_string":"FIMM, University of Helsinki, Finland","institution_ids":["https://openalex.org/I4210133586"]},{"raw_affiliation_string":"Department of Information Technology, University of Turku, Finland","institution_ids":["https://openalex.org/I155660961"]},{"raw_affiliation_string":"Institute for Molecular Medicine Finland (FIMM), P.O. Box 20 (Tukholmankatu 8), FI-00014 University of Helsinki, Helsinki, Finland","institution_ids":["https://openalex.org/I4210133586"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5016681267"],"corresponding_institution_ids":["https://openalex.org/I155660961","https://openalex.org/I4210133586","https://openalex.org/I52099693"],"apc_list":{"value":4011,"currency":"USD","value_usd":4011},"apc_paid":null,"fwci":19.5494,"has_fulltext":false,"cited_by_count":571,"citation_normalized_percentile":{"value":0.9958913,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":100},"biblio":{"volume":"16","issue":"2","first_page":"325","last_page":"337"},"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/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":1.0,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9776999950408936,"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/T10887","display_name":"Bioinformatics and Genomic Networks","score":0.9725000262260437,"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/benchmarking","display_name":"Benchmarking","score":0.7611024975776672},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.736785888671875},{"id":"https://openalex.org/keywords/drug-target","display_name":"Drug target","score":0.7319357395172119},{"id":"https://openalex.org/keywords/binary-classification","display_name":"Binary classification","score":0.7066540122032166},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.6503746509552002},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5952444076538086},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.5458016395568848},{"id":"https://openalex.org/keywords/test-set","display_name":"Test set","score":0.5366439819335938},{"id":"https://openalex.org/keywords/binary-number","display_name":"Binary number","score":0.47801411151885986},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.4542255699634552},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.4294048547744751},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3399055004119873},{"id":"https://openalex.org/keywords/support-vector-machine","display_name":"Support vector machine","score":0.2762855291366577},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.22686609625816345},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.10889095067977905},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.09483394026756287},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.09443899989128113}],"concepts":[{"id":"https://openalex.org/C86251818","wikidata":"https://www.wikidata.org/wiki/Q816754","display_name":"Benchmarking","level":2,"score":0.7611024975776672},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.736785888671875},{"id":"https://openalex.org/C2989108626","wikidata":"https://www.wikidata.org/wiki/Q904407","display_name":"Drug target","level":2,"score":0.7319357395172119},{"id":"https://openalex.org/C66905080","wikidata":"https://www.wikidata.org/wiki/Q17005494","display_name":"Binary classification","level":3,"score":0.7066540122032166},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.6503746509552002},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5952444076538086},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5458016395568848},{"id":"https://openalex.org/C169903167","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Test set","level":2,"score":0.5366439819335938},{"id":"https://openalex.org/C48372109","wikidata":"https://www.wikidata.org/wiki/Q3913","display_name":"Binary number","level":2,"score":0.47801411151885986},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.4542255699634552},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.4294048547744751},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3399055004119873},{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.2762855291366577},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.22686609625816345},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.10889095067977905},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.09483394026756287},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.09443899989128113},{"id":"https://openalex.org/C162853370","wikidata":"https://www.wikidata.org/wiki/Q39809","display_name":"Marketing","level":1,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C94375191","wikidata":"https://www.wikidata.org/wiki/Q11205","display_name":"Arithmetic","level":1,"score":0.0},{"id":"https://openalex.org/C144133560","wikidata":"https://www.wikidata.org/wiki/Q4830453","display_name":"Business","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D000069553","descriptor_name":"Supervised Machine Learning","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D000069553","descriptor_name":"Supervised Machine Learning","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D000069553","descriptor_name":"Supervised Machine Learning","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","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":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008954","descriptor_name":"Models, Biological","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":false},{"descriptor_ui":"D015233","descriptor_name":"Models, Statistical","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":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D062313","descriptor_name":"Databases, Pharmaceutical","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D062313","descriptor_name":"Databases, Pharmaceutical","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D062313","descriptor_name":"Databases, Pharmaceutical","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1093/bib/bbu010","is_oa":false,"landing_page_url":"https://doi.org/10.1093/bib/bbu010","pdf_url":null,"source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"is_oa":false,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Briefings in Bioinformatics","raw_type":"journal-article"},{"id":"pmid:24723570","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24723570","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":"Briefings in bioinformatics","raw_type":null},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.818.1727","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.818.1727","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"ftp://ftp.ncbi.nlm.nih.gov/pub/pmc/36/8a/bbu010.PMC4364066.pdf","raw_type":"text"},{"id":"pmh:oai:europepmc.org:3334975","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4364066","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"}],"best_oa_location":{"id":"pmh:oai:europepmc.org:3334975","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/4364066","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"},"sustainable_development_goals":[],"awards":[{"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/G4670598035","display_name":null,"funder_award_id":"120569","funder_id":"https://openalex.org/F4320321108","funder_display_name":"Academy of Finland"},{"id":"https://openalex.org/G6890761459","display_name":null,"funder_award_id":"134020","funder_id":"https://openalex.org/F4320321108","funder_display_name":"Academy of Finland"},{"id":"https://openalex.org/G7261189020","display_name":null,"funder_award_id":"133227, 140880, 269862, 272437","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/F4320322754","display_name":"Kansainv\u00e4lisen Liikkuvuuden ja Yhteisty\u00f6n Keskus","ror":"https://ror.org/00wj0f678"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":48,"referenced_works":["https://openalex.org/W1505119859","https://openalex.org/W1972072043","https://openalex.org/W1972987731","https://openalex.org/W1975551833","https://openalex.org/W1976576119","https://openalex.org/W1979537657","https://openalex.org/W1984084871","https://openalex.org/W2002643138","https://openalex.org/W2005918389","https://openalex.org/W2008840001","https://openalex.org/W2018796817","https://openalex.org/W2033591223","https://openalex.org/W2035585923","https://openalex.org/W2040369353","https://openalex.org/W2041046391","https://openalex.org/W2043235003","https://openalex.org/W2044002635","https://openalex.org/W2058867629","https://openalex.org/W2064264167","https://openalex.org/W2079745490","https://openalex.org/W2085890279","https://openalex.org/W2086286404","https://openalex.org/W2096541451","https://openalex.org/W2098318720","https://openalex.org/W2106029302","https://openalex.org/W2107956883","https://openalex.org/W2112917490","https://openalex.org/W2114256688","https://openalex.org/W2125033229","https://openalex.org/W2125505137","https://openalex.org/W2127864418","https://openalex.org/W2129860849","https://openalex.org/W2129916980","https://openalex.org/W2132474663","https://openalex.org/W2135007932","https://openalex.org/W2138512826","https://openalex.org/W2138745145","https://openalex.org/W2139516171","https://openalex.org/W2139736926","https://openalex.org/W2141007997","https://openalex.org/W2142602210","https://openalex.org/W2153838454","https://openalex.org/W2161607603","https://openalex.org/W2165698076","https://openalex.org/W2167212630","https://openalex.org/W2169815691","https://openalex.org/W2213612645","https://openalex.org/W2398999308"],"related_works":["https://openalex.org/W2553548503","https://openalex.org/W3045995536","https://openalex.org/W2109991441","https://openalex.org/W2226749982","https://openalex.org/W1967404732","https://openalex.org/W4310831746","https://openalex.org/W4386507285","https://openalex.org/W4379010217","https://openalex.org/W3206915023","https://openalex.org/W2035359345"],"abstract_inverted_index":{"A":[0],"number":[1],"of":[2,14,40,85,105,170,204,217,237],"supervised":[3,195],"machine":[4],"learning":[5],"models":[6,27,48],"have":[7],"recently":[8],"been":[9],"introduced":[10],"for":[11,32,42,74,89,241],"the":[12,46,63,103,115,138,194,214,218,222,234,238],"prediction":[13,47,116,184,198,219],"drug-target":[15,71,87,182,196,239],"interactions":[16,88,240],"based":[17],"on":[18,190],"chemical":[19],"structure":[20],"and":[21,53,95,134,149,155,161,208],"genomic":[22],"sequence":[23],"information.":[24],"Although":[25],"these":[26,171],"could":[28],"offer":[29],"improved":[30],"means":[31],"many":[33],"network":[34],"pharmacology":[35],"applications,":[36,224],"such":[37,205],"as":[38,77,79,225,227],"repositioning":[39],"drugs":[41,160,164],"new":[43],"therapeutic":[44],"uses,":[45],"are":[49],"often":[50],"being":[51],"constructed":[52],"evaluated":[54],"under":[55],"overly":[56],"simplified":[57],"settings":[58],"that":[59,108,211,232],"do":[60],"not":[61],"reflect":[62],"real-life":[64],"problem":[65,119],"in":[66,114,137,202,221],"practical":[67,223],"applications.":[68],"Using":[69],"quantitative":[70],"bioactivity":[72],"assays":[73],"kinase":[75,242],"inhibitors,":[76],"well":[78,226],"a":[80],"popular":[81],"benchmarking":[82,229],"data":[83,131,230],"set":[84,132],"binary":[86,122],"enzyme,":[90],"ion":[91],"channel,":[92],"nuclear":[93],"receptor":[94,98],"G":[96],"protein-coupled":[97],"targets,":[99,162],"we":[100],"illustrate":[101],"here":[102],"effects":[104],"four":[106],"factors":[107,172],"may":[109],"lead":[110],"to":[111,178,192],"dramatic":[112],"differences":[113],"results:":[117],"(i)":[118],"formulation":[120],"(standard":[121],"classification":[123],"or":[124,146,165,167],"more":[125,200],"realistic":[126,201],"regression":[127],"formulation),":[128],"(ii)":[129],"evaluation":[130,143,209],"(drug":[133],"target":[135],"families":[136],"application":[139],"use":[140],"case),":[141],"(iii)":[142],"procedure":[144],"(simple":[145],"nested":[147],"cross-validation)":[148],"(iv)":[150],"experimental":[151],"setting":[152],"(whether":[153],"training":[154],"test":[156],"sets":[157,231],"share":[158],"common":[159],"only":[163],"targets":[166],"neither).":[168],"Each":[169],"should":[173],"be":[174],"taken":[175],"into":[176],"consideration":[177],"avoid":[179],"reporting":[180],"overoptimistic":[181],"interaction":[183,197],"results.":[185],"We":[186],"also":[187],"suggest":[188],"guidelines":[189],"how":[191],"make":[193],"studies":[199],"terms":[203],"model":[206],"formulations":[207],"setups":[210],"better":[212],"address":[213],"inherent":[215],"complexity":[216],"task":[220],"novel":[228],"capture":[233],"continuous":[235],"nature":[236],"inhibitors.":[243]},"counts_by_year":[{"year":2026,"cited_by_count":40},{"year":2025,"cited_by_count":72},{"year":2024,"cited_by_count":100},{"year":2023,"cited_by_count":69},{"year":2022,"cited_by_count":75},{"year":2021,"cited_by_count":62},{"year":2020,"cited_by_count":42},{"year":2019,"cited_by_count":28},{"year":2018,"cited_by_count":27},{"year":2017,"cited_by_count":22},{"year":2016,"cited_by_count":15},{"year":2015,"cited_by_count":13},{"year":2014,"cited_by_count":6}],"updated_date":"2026-07-23T08:03:31.855105","created_date":"2025-10-10T00:00:00"}