{"id":"https://openalex.org/W2054834487","doi":"https://doi.org/10.1021/ci400186n","title":"Classification of Compounds with Distinct or Overlapping Multi-Target Activities and Diverse Molecular Mechanisms Using Emerging Chemical Patterns","display_name":"Classification of Compounds with Distinct or Overlapping Multi-Target Activities and Diverse Molecular Mechanisms Using Emerging Chemical Patterns","publication_year":2013,"publication_date":"2013-05-21","ids":{"openalex":"https://openalex.org/W2054834487","doi":"https://doi.org/10.1021/ci400186n","mag":"2054834487"},"language":"en","primary_location":{"id":"doi:10.1021/ci400186n","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci400186n","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"],"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/A5061959920","display_name":"Vigneshwaran Namasivayam","orcid":"https://orcid.org/0000-0003-3031-3377"},"institutions":[{"id":"https://openalex.org/I135140700","display_name":"University of Bonn","ror":"https://ror.org/041nas322","country_code":"DE","type":"education","lineage":["https://openalex.org/I135140700"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Vigneshwaran Namasivayam","raw_affiliation_strings":["Department\rof Life Science Informatics, B-IT, Rheinische Friedrich-Wilhelms-Universit\u00e4t Bonn, Dahlmannstr. 2, D-53113 Bonn, Germany"],"affiliations":[{"raw_affiliation_string":"Department\rof Life Science Informatics, B-IT, Rheinische Friedrich-Wilhelms-Universit\u00e4t Bonn, Dahlmannstr. 2, D-53113 Bonn, Germany","institution_ids":["https://openalex.org/I135140700"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101738041","display_name":"Ye Hu","orcid":"https://orcid.org/0000-0002-8620-2484"},"institutions":[{"id":"https://openalex.org/I135140700","display_name":"University of Bonn","ror":"https://ror.org/041nas322","country_code":"DE","type":"education","lineage":["https://openalex.org/I135140700"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Ye Hu","raw_affiliation_strings":["Department\rof Life Science Informatics, B-IT, Rheinische Friedrich-Wilhelms-Universit\u00e4t Bonn, Dahlmannstr. 2, D-53113 Bonn, Germany"],"affiliations":[{"raw_affiliation_string":"Department\rof Life Science Informatics, B-IT, Rheinische Friedrich-Wilhelms-Universit\u00e4t Bonn, Dahlmannstr. 2, D-53113 Bonn, Germany","institution_ids":["https://openalex.org/I135140700"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5073803970","display_name":"Jenny Balfer","orcid":null},"institutions":[{"id":"https://openalex.org/I135140700","display_name":"University of Bonn","ror":"https://ror.org/041nas322","country_code":"DE","type":"education","lineage":["https://openalex.org/I135140700"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Jenny Balfer","raw_affiliation_strings":["Department\rof Life Science Informatics, B-IT, Rheinische Friedrich-Wilhelms-Universit\u00e4t Bonn, Dahlmannstr. 2, D-53113 Bonn, Germany"],"affiliations":[{"raw_affiliation_string":"Department\rof Life Science Informatics, B-IT, Rheinische Friedrich-Wilhelms-Universit\u00e4t Bonn, Dahlmannstr. 2, D-53113 Bonn, Germany","institution_ids":["https://openalex.org/I135140700"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5039926688","display_name":"J\u00fcrgen Bajorath","orcid":"https://orcid.org/0000-0002-0557-5714"},"institutions":[{"id":"https://openalex.org/I135140700","display_name":"University of Bonn","ror":"https://ror.org/041nas322","country_code":"DE","type":"education","lineage":["https://openalex.org/I135140700"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"J\u00fcrgen Bajorath","raw_affiliation_strings":["Department\rof Life Science Informatics, B-IT, Rheinische Friedrich-Wilhelms-Universit\u00e4t Bonn, Dahlmannstr. 2, D-53113 Bonn, Germany"],"affiliations":[{"raw_affiliation_string":"Department\rof Life Science Informatics, B-IT, Rheinische Friedrich-Wilhelms-Universit\u00e4t Bonn, Dahlmannstr. 2, D-53113 Bonn, Germany","institution_ids":["https://openalex.org/I135140700"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5061959920"],"corresponding_institution_ids":["https://openalex.org/I135140700"],"apc_list":null,"apc_paid":null,"fwci":6.1632,"has_fulltext":false,"cited_by_count":21,"citation_normalized_percentile":{"value":0.96735611,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"53","issue":"6","first_page":"1272","last_page":"1281"},"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9708999991416931,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9399999976158142,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5373365879058838},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5187004804611206},{"id":"https://openalex.org/keywords/mechanism","display_name":"Mechanism (biology)","score":0.5172241926193237},{"id":"https://openalex.org/keywords/training-set","display_name":"Training set","score":0.5008044242858887},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.490403413772583},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.48371508717536926},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.36440375447273254},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2182406783103943},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.06860572099685669}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5373365879058838},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5187004804611206},{"id":"https://openalex.org/C89611455","wikidata":"https://www.wikidata.org/wiki/Q6804646","display_name":"Mechanism (biology)","level":2,"score":0.5172241926193237},{"id":"https://openalex.org/C51632099","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Training set","level":2,"score":0.5008044242858887},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.490403413772583},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.48371508717536926},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.36440375447273254},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2182406783103943},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.06860572099685669},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","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}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/ci400186n","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci400186n","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"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/4","score":0.5199999809265137,"display_name":"Quality Education"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":22,"referenced_works":["https://openalex.org/W1570448133","https://openalex.org/W1972935024","https://openalex.org/W1994126845","https://openalex.org/W2002987877","https://openalex.org/W2032949433","https://openalex.org/W2033945825","https://openalex.org/W2056881083","https://openalex.org/W2065725424","https://openalex.org/W2095254254","https://openalex.org/W2096541451","https://openalex.org/W2096560421","https://openalex.org/W2105260718","https://openalex.org/W2111282295","https://openalex.org/W2119821739","https://openalex.org/W2126146704","https://openalex.org/W2127099194","https://openalex.org/W2146606205","https://openalex.org/W2213539420","https://openalex.org/W2531563875","https://openalex.org/W2561675875","https://openalex.org/W2911964244","https://openalex.org/W4230674625"],"related_works":["https://openalex.org/W2382997850","https://openalex.org/W2390968135","https://openalex.org/W2382213751","https://openalex.org/W2351750670","https://openalex.org/W1597848696","https://openalex.org/W2354715126","https://openalex.org/W2388563748","https://openalex.org/W2375179084","https://openalex.org/W2366646518","https://openalex.org/W2784560833"],"abstract_inverted_index":{"The":[0,34],"emerging":[1],"chemical":[2],"patterns":[3],"(ECP)":[4],"approach":[5,121],"has":[6],"been":[7,20],"introduced":[8],"for":[9],"compound":[10,73],"classification.":[11],"Thus":[12],"far,":[13],"only":[14,112],"very":[15,107],"few":[16],"ECP":[17,27,78,98,120],"applications":[18],"have":[19],"reported.":[21],"Here,":[22],"we":[23],"further":[24],"investigate":[25],"the":[26,90,104,119],"methodology":[28],"by":[29],"studying":[30],"complex":[31],"classification":[32,68],"problems.":[33],"analysis":[35],"involves":[36],"multi-target":[37],"data":[38,55,91],"sets":[39,56,110],"with":[40,63,111],"systematically":[41],"organized":[42],"subsets":[43,74],"of":[44,59,106],"compounds":[45,62],"having":[46],"distinct":[47],"or":[48,75],"overlapping":[49],"target":[50],"activities":[51],"and,":[52],"in":[53],"addition,":[54],"containing":[57],"classes":[58],"specifically":[60],"active":[61],"different":[64],"mechanism-of-action.":[65],"In":[66],"systematic":[67],"trials":[69],"focusing":[70],"on":[71,89,103],"individual":[72],"mechanistic":[76],"classes,":[77],"calculations":[79],"utilizing":[80],"numerical":[81],"descriptors":[82],"achieve":[83],"moderate":[84],"to":[85],"high":[86,95],"sensitivity,":[87],"dependent":[88],"set,":[92],"and":[93],"consistently":[94],"specificity.":[96],"Accurate":[97],"predictions":[99],"are":[100],"already":[101],"obtained":[102],"basis":[105],"small":[108],"learning":[109,126],"three":[113],"positive":[114],"training":[115],"instances,":[116],"which":[117],"distinguishes":[118],"from":[122],"many":[123],"other":[124],"machine":[125],"techniques.":[127]},"counts_by_year":[{"year":2021,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":5},{"year":2014,"cited_by_count":8},{"year":2013,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2016-06-24T00:00:00"}
