{"id":"https://openalex.org/W1988807132","doi":"https://doi.org/10.1021/ci900367j","title":"A Maximum Common Subgraph Kernel Method for Predicting the Chromosome Aberration Test","display_name":"A Maximum Common Subgraph Kernel Method for Predicting the Chromosome Aberration Test","publication_year":2010,"publication_date":"2010-09-30","ids":{"openalex":"https://openalex.org/W1988807132","doi":"https://doi.org/10.1021/ci900367j","mag":"1988807132","pmid":"https://pubmed.ncbi.nlm.nih.gov/20883013"},"language":"en","primary_location":{"id":"doi:10.1021/ci900367j","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci900367j","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5103578317","display_name":"Johannes Mohr","orcid":null},"institutions":[{"id":"https://openalex.org/I4577782","display_name":"Technische Universit\u00e4t Berlin","ror":"https://ror.org/03v4gjf40","country_code":"DE","type":"education","lineage":["https://openalex.org/I4577782"]},{"id":"https://openalex.org/I67348948","display_name":"Bayer (Germany)","ror":"https://ror.org/04hmn8g73","country_code":"DE","type":"company","lineage":["https://openalex.org/I67348948"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Johannes Mohr","raw_affiliation_strings":["School for Electrical Engineering and Computer Science, Berlin Institute of Technology, Berlin, Germany, and Bayer Schering Pharma AG, Berlin, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School for Electrical Engineering and Computer Science, Berlin Institute of Technology, Berlin, Germany, and Bayer Schering Pharma AG, Berlin, Germany","institution_ids":["https://openalex.org/I67348948","https://openalex.org/I4577782"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5080362374","display_name":"Brijnesh J. Jain","orcid":"https://orcid.org/0000-0003-1844-6687"},"institutions":[{"id":"https://openalex.org/I4577782","display_name":"Technische Universit\u00e4t Berlin","ror":"https://ror.org/03v4gjf40","country_code":"DE","type":"education","lineage":["https://openalex.org/I4577782"]},{"id":"https://openalex.org/I67348948","display_name":"Bayer (Germany)","ror":"https://ror.org/04hmn8g73","country_code":"DE","type":"company","lineage":["https://openalex.org/I67348948"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Brijnesh Jain","raw_affiliation_strings":["School for Electrical Engineering and Computer Science, Berlin Institute of Technology, Berlin, Germany, and Bayer Schering Pharma AG, Berlin, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School for Electrical Engineering and Computer Science, Berlin Institute of Technology, Berlin, Germany, and Bayer Schering Pharma AG, Berlin, Germany","institution_ids":["https://openalex.org/I67348948","https://openalex.org/I4577782"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5074379435","display_name":"Andreas Sutter","orcid":"https://orcid.org/0000-0002-6137-0430"},"institutions":[{"id":"https://openalex.org/I4577782","display_name":"Technische Universit\u00e4t Berlin","ror":"https://ror.org/03v4gjf40","country_code":"DE","type":"education","lineage":["https://openalex.org/I4577782"]},{"id":"https://openalex.org/I67348948","display_name":"Bayer (Germany)","ror":"https://ror.org/04hmn8g73","country_code":"DE","type":"company","lineage":["https://openalex.org/I67348948"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Andreas Sutter","raw_affiliation_strings":["School for Electrical Engineering and Computer Science, Berlin Institute of Technology, Berlin, Germany, and Bayer Schering Pharma AG, Berlin, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School for Electrical Engineering and Computer Science, Berlin Institute of Technology, Berlin, Germany, and Bayer Schering Pharma AG, Berlin, Germany","institution_ids":["https://openalex.org/I67348948","https://openalex.org/I4577782"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5038269097","display_name":"Antonius ter Laak","orcid":"https://orcid.org/0000-0003-1820-002X"},"institutions":[{"id":"https://openalex.org/I4577782","display_name":"Technische Universit\u00e4t Berlin","ror":"https://ror.org/03v4gjf40","country_code":"DE","type":"education","lineage":["https://openalex.org/I4577782"]},{"id":"https://openalex.org/I67348948","display_name":"Bayer (Germany)","ror":"https://ror.org/04hmn8g73","country_code":"DE","type":"company","lineage":["https://openalex.org/I67348948"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Antonius Ter Laak","raw_affiliation_strings":["School for Electrical Engineering and Computer Science, Berlin Institute of Technology, Berlin, Germany, and Bayer Schering Pharma AG, Berlin, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School for Electrical Engineering and Computer Science, Berlin Institute of Technology, Berlin, Germany, and Bayer Schering Pharma AG, Berlin, Germany","institution_ids":["https://openalex.org/I67348948","https://openalex.org/I4577782"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5076121810","display_name":"Thomas Steger\u2010Hartmann","orcid":"https://orcid.org/0000-0003-4258-3008"},"institutions":[{"id":"https://openalex.org/I4577782","display_name":"Technische Universit\u00e4t Berlin","ror":"https://ror.org/03v4gjf40","country_code":"DE","type":"education","lineage":["https://openalex.org/I4577782"]},{"id":"https://openalex.org/I67348948","display_name":"Bayer (Germany)","ror":"https://ror.org/04hmn8g73","country_code":"DE","type":"company","lineage":["https://openalex.org/I67348948"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Thomas Steger-Hartmann","raw_affiliation_strings":["School for Electrical Engineering and Computer Science, Berlin Institute of Technology, Berlin, Germany, and Bayer Schering Pharma AG, Berlin, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School for Electrical Engineering and Computer Science, Berlin Institute of Technology, Berlin, Germany, and Bayer Schering Pharma AG, Berlin, Germany","institution_ids":["https://openalex.org/I67348948","https://openalex.org/I4577782"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Nikolaus Heinrich","orcid":null},"institutions":[{"id":"https://openalex.org/I4577782","display_name":"Technische Universit\u00e4t Berlin","ror":"https://ror.org/03v4gjf40","country_code":"DE","type":"education","lineage":["https://openalex.org/I4577782"]},{"id":"https://openalex.org/I67348948","display_name":"Bayer (Germany)","ror":"https://ror.org/04hmn8g73","country_code":"DE","type":"company","lineage":["https://openalex.org/I67348948"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Nikolaus Heinrich","raw_affiliation_strings":["School for Electrical Engineering and Computer Science, Berlin Institute of Technology, Berlin, Germany, and Bayer Schering Pharma AG, Berlin, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School for Electrical Engineering and Computer Science, Berlin Institute of Technology, Berlin, Germany, and Bayer Schering Pharma AG, Berlin, Germany","institution_ids":["https://openalex.org/I67348948","https://openalex.org/I4577782"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5103171859","display_name":"Klaus Obermayer","orcid":"https://orcid.org/0000-0002-5057-6142"},"institutions":[{"id":"https://openalex.org/I4577782","display_name":"Technische Universit\u00e4t Berlin","ror":"https://ror.org/03v4gjf40","country_code":"DE","type":"education","lineage":["https://openalex.org/I4577782"]},{"id":"https://openalex.org/I67348948","display_name":"Bayer (Germany)","ror":"https://ror.org/04hmn8g73","country_code":"DE","type":"company","lineage":["https://openalex.org/I67348948"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Klaus Obermayer","raw_affiliation_strings":["School for Electrical Engineering and Computer Science, Berlin Institute of Technology, Berlin, Germany, and Bayer Schering Pharma AG, Berlin, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School for Electrical Engineering and Computer Science, Berlin Institute of Technology, Berlin, Germany, and Bayer Schering Pharma AG, Berlin, Germany","institution_ids":["https://openalex.org/I67348948","https://openalex.org/I4577782"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5103578317"],"corresponding_institution_ids":["https://openalex.org/I4577782","https://openalex.org/I67348948"],"apc_list":null,"apc_paid":null,"fwci":2.405,"has_fulltext":false,"cited_by_count":21,"citation_normalized_percentile":{"value":0.8802455,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"50","issue":"10","first_page":"1821","last_page":"1838"},"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/T10885","display_name":"Gene expression and cancer classification","score":0.9884999990463257,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10207","display_name":"Advanced biosensing and bioanalysis techniques","score":0.9693999886512756,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.643922746181488},{"id":"https://openalex.org/keywords/support-vector-machine","display_name":"Support vector machine","score":0.5865707397460938},{"id":"https://openalex.org/keywords/kernel","display_name":"Kernel (algebra)","score":0.5257003307342529},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.5153555274009705},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.5147848129272461},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.5086108446121216},{"id":"https://openalex.org/keywords/chromosome-aberration","display_name":"Chromosome aberration","score":0.4791523814201355},{"id":"https://openalex.org/keywords/consistency","display_name":"Consistency (knowledge bases)","score":0.45681604743003845},{"id":"https://openalex.org/keywords/chromosome","display_name":"Chromosome","score":0.44635024666786194},{"id":"https://openalex.org/keywords/test-set","display_name":"Test set","score":0.4276198744773865},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.3337112069129944},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.2083134949207306},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.1200357973575592}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.643922746181488},{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.5865707397460938},{"id":"https://openalex.org/C74193536","wikidata":"https://www.wikidata.org/wiki/Q574844","display_name":"Kernel (algebra)","level":2,"score":0.5257003307342529},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5153555274009705},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.5147848129272461},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5086108446121216},{"id":"https://openalex.org/C2994296024","wikidata":"https://www.wikidata.org/wiki/Q744962","display_name":"Chromosome aberration","level":4,"score":0.4791523814201355},{"id":"https://openalex.org/C2776436953","wikidata":"https://www.wikidata.org/wiki/Q5163215","display_name":"Consistency (knowledge bases)","level":2,"score":0.45681604743003845},{"id":"https://openalex.org/C30481170","wikidata":"https://www.wikidata.org/wiki/Q37748","display_name":"Chromosome","level":3,"score":0.44635024666786194},{"id":"https://openalex.org/C169903167","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Test set","level":2,"score":0.4276198744773865},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.3337112069129944},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2083134949207306},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1200357973575592},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","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":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002869","descriptor_name":"Chromosome Aberrations","qualifier_ui":"Q000139","qualifier_name":"chemically induced","is_major_topic":false},{"descriptor_ui":"D002869","descriptor_name":"Chromosome Aberrations","qualifier_ui":"Q000139","qualifier_name":"chemically induced","is_major_topic":false},{"descriptor_ui":"D002869","descriptor_name":"Chromosome Aberrations","qualifier_ui":"Q000139","qualifier_name":"chemically induced","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008957","descriptor_name":"Models, Genetic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008957","descriptor_name":"Models, Genetic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008957","descriptor_name":"Models, Genetic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009152","descriptor_name":"Mutagenicity Tests","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D009152","descriptor_name":"Mutagenicity Tests","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D009152","descriptor_name":"Mutagenicity Tests","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D009153","descriptor_name":"Mutagens","qualifier_ui":"Q000009","qualifier_name":"adverse effects","is_major_topic":false},{"descriptor_ui":"D009153","descriptor_name":"Mutagens","qualifier_ui":"Q000009","qualifier_name":"adverse effects","is_major_topic":false},{"descriptor_ui":"D009153","descriptor_name":"Mutagens","qualifier_ui":"Q000009","qualifier_name":"adverse effects","is_major_topic":false},{"descriptor_ui":"D009153","descriptor_name":"Mutagens","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009153","descriptor_name":"Mutagens","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009153","descriptor_name":"Mutagens","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D064420","descriptor_name":"Drug-Related Side Effects and Adverse Reactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D064420","descriptor_name":"Drug-Related Side Effects and Adverse Reactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D064420","descriptor_name":"Drug-Related Side Effects and Adverse Reactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci900367j","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci900367j","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:20883013","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/20883013","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Industry, innovation and infrastructure","score":0.5299999713897705,"id":"https://metadata.un.org/sdg/9"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":53,"referenced_works":["https://openalex.org/W47328177","https://openalex.org/W57804100","https://openalex.org/W129251135","https://openalex.org/W264932315","https://openalex.org/W1515020792","https://openalex.org/W1561532579","https://openalex.org/W1638267571","https://openalex.org/W1966051445","https://openalex.org/W1966785965","https://openalex.org/W1969884322","https://openalex.org/W1974133018","https://openalex.org/W1975894067","https://openalex.org/W1989729701","https://openalex.org/W1990283121","https://openalex.org/W1995370815","https://openalex.org/W2005239815","https://openalex.org/W2016610112","https://openalex.org/W2017337590","https://openalex.org/W2026544535","https://openalex.org/W2026625220","https://openalex.org/W2027615998","https://openalex.org/W2029533715","https://openalex.org/W2040884411","https://openalex.org/W2048227489","https://openalex.org/W2052776535","https://openalex.org/W2054654413","https://openalex.org/W2062461906","https://openalex.org/W2064884852","https://openalex.org/W2067475796","https://openalex.org/W2068198382","https://openalex.org/W2080530497","https://openalex.org/W2081301924","https://openalex.org/W2082604242","https://openalex.org/W2084319555","https://openalex.org/W2087910193","https://openalex.org/W2088682918","https://openalex.org/W2118633304","https://openalex.org/W2122922362","https://openalex.org/W2135835957","https://openalex.org/W2136369407","https://openalex.org/W2136507529","https://openalex.org/W2141461755","https://openalex.org/W2148603752","https://openalex.org/W2150569521","https://openalex.org/W2153520664","https://openalex.org/W2155537504","https://openalex.org/W2159537329","https://openalex.org/W2159667057","https://openalex.org/W2497546886","https://openalex.org/W2560276770","https://openalex.org/W2911964244","https://openalex.org/W2912485311","https://openalex.org/W4285719527"],"related_works":["https://openalex.org/W2263663981","https://openalex.org/W2368952999","https://openalex.org/W2086343121","https://openalex.org/W1600379936","https://openalex.org/W2004058902","https://openalex.org/W2379458154","https://openalex.org/W2050171995","https://openalex.org/W2314761016","https://openalex.org/W2415182150","https://openalex.org/W2048622055"],"abstract_inverted_index":{"The":[0,83],"chromosome":[1,44,163],"aberration":[2,45,164],"test":[3,46],"is":[4,56],"frequently":[5],"used":[6,199],"for":[7,53,68,97,111,157],"the":[8,11,28,43,70,77,80,86,99,106,121,145,152,159,162,211],"assessment":[9],"of":[10,13,30,72,79,85,101,154,161],"potential":[12,107],"chemicals":[14],"and":[15,50,176,181],"drugs":[16],"to":[17,27,41,115,134,144,150,195,206],"elicit":[18],"genetic":[19],"damage":[20],"in":[21,24,34,90,200],"mammalian":[22],"cells":[23],"vitro.":[25],"Due":[26],"limitations":[29],"experimental":[31],"genotoxicity":[32],"testing":[33],"early":[35],"drug":[36],"discovery":[37],"phases,":[38],"a":[39,64,92,127,168,183,193],"model":[40,130],"predict":[42],"yielding":[47],"high":[48,139,173],"accuracy":[49],"providing":[51],"guidance":[52],"structure":[54,78],"optimization":[55],"urgently":[57],"needed.":[58],"In":[59,113,148,192],"this":[60,73],"paper,":[61],"we":[62,166,188],"describe":[63],"machine":[65,110,119],"learning":[66],"approach":[67,123],"predicting":[69,158],"outcome":[71,160],"assay":[74],"based":[75],"on":[76],"investigated":[81],"compound.":[82],"novelty":[84],"proposed":[87,122,212],"method":[88,213],"consists":[89],"combining":[91],"maximum":[93],"common":[94],"subgraph":[95],"kernel":[96,209],"measuring":[98],"similarity":[100],"two":[102],"chemical":[103],"graphs":[104],"with":[105,138],"support":[108,117],"vector":[109,118],"classification.":[112],"contrast":[114],"standard":[116,196],"classifiers,":[120],"does":[124],"not":[125],"provide":[126],"black":[128],"box":[129],"but":[131],"rather":[132],"allows":[133],"visualize":[135],"structural":[136],"elements":[137],"positive":[140],"or":[141],"negative":[142],"contribution":[143],"class":[146],"decision.":[147],"order":[149],"compare":[151],"performance":[153],"different":[155],"methods":[156,197],"test,":[165],"compiled":[167],"large":[169],"data":[170],"set":[171],"exhibiting":[172],"quality,":[174],"reliability,":[175],"consistency":[177],"from":[178],"public":[179],"sources":[180],"configured":[182],"fixed":[184],"cross-validation":[185],"protocol,":[186],"which":[187],"make":[189],"publicly":[190],"available.":[191],"comparison":[194],"currently":[198],"pharmaceutical":[201],"industry":[202],"as":[203,205],"well":[204],"other":[207],"graph":[208],"approaches,":[210],"achieved":[214],"significantly":[215],"better":[216],"performance.":[217]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":4},{"year":2013,"cited_by_count":4},{"year":2012,"cited_by_count":1}],"updated_date":"2026-06-16T07:32:37.131356","created_date":"2025-10-10T00:00:00"}
