{"id":"https://openalex.org/W4220753559","doi":"https://doi.org/10.1007/s10822-022-00442-9","title":"Evolution of Support Vector Machine and Regression Modeling in Chemoinformatics and Drug Discovery","display_name":"Evolution of Support Vector Machine and Regression Modeling in Chemoinformatics and Drug Discovery","publication_year":2022,"publication_date":"2022-03-19","ids":{"openalex":"https://openalex.org/W4220753559","doi":"https://doi.org/10.1007/s10822-022-00442-9","pmid":"https://pubmed.ncbi.nlm.nih.gov/35304657"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-022-00442-9","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-022-00442-9","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-022-00442-9.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://link.springer.com/content/pdf/10.1007/s10822-022-00442-9.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5038390721","display_name":"Raquel Rodr\u00edguez-P\u00e9rez","orcid":"https://orcid.org/0000-0002-2992-3402"},"institutions":[{"id":"https://openalex.org/I1283582996","display_name":"Novartis (Switzerland)","ror":"https://ror.org/02f9zrr09","country_code":"CH","type":"company","lineage":["https://openalex.org/I1283582996"]},{"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"]},{"id":"https://openalex.org/I4400600974","display_name":"Novartis Institutes for BioMedical Research","ror":"https://ror.org/053gv2m95","country_code":null,"type":"funder","lineage":["https://openalex.org/I1283582996","https://openalex.org/I4400600974"]}],"countries":["CH","DE"],"is_corresponding":true,"raw_author_name":"Raquel Rodr\u00edguez-P\u00e9rez","raw_affiliation_strings":["Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universit\u00e4t, Friedrich-Hirzebruch-Allee 6, D-53115, Bonn, Germany","Novartis Institutes for Biomedical Research, Novartis Campus, CH-4002, Basel, Switzerland"],"affiliations":[{"raw_affiliation_string":"Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universit\u00e4t, Friedrich-Hirzebruch-Allee 6, D-53115, Bonn, Germany","institution_ids":["https://openalex.org/I135140700"]},{"raw_affiliation_string":"Novartis Institutes for Biomedical Research, Novartis Campus, CH-4002, Basel, Switzerland","institution_ids":["https://openalex.org/I1283582996","https://openalex.org/I4400600974"]}]},{"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/I1283582996","display_name":"Novartis (Switzerland)","ror":"https://ror.org/02f9zrr09","country_code":"CH","type":"company","lineage":["https://openalex.org/I1283582996"]},{"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"]},{"id":"https://openalex.org/I4400600974","display_name":"Novartis Institutes for BioMedical Research","ror":"https://ror.org/053gv2m95","country_code":null,"type":"funder","lineage":["https://openalex.org/I1283582996","https://openalex.org/I4400600974"]}],"countries":["CH","DE"],"is_corresponding":false,"raw_author_name":"J\u00fcrgen Bajorath","raw_affiliation_strings":["Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universit\u00e4t, Friedrich-Hirzebruch-Allee 6, D-53115, Bonn, Germany. bajorath@bit.uni-bonn.de","Novartis Institutes for Biomedical Research, Novartis Campus, CH-4002, Basel, Switzerland. bajorath@bit.uni-bonn.de","Novartis Institutes for Biomedical Research, Novartis Campus, CH-4002, Basel, Switzerland","Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universit\u00e4t, Friedrich-Hirzebruch-Allee 6, D-53115, Bonn, Germany"],"affiliations":[{"raw_affiliation_string":"Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universit\u00e4t, Friedrich-Hirzebruch-Allee 6, D-53115, Bonn, Germany. bajorath@bit.uni-bonn.de","institution_ids":["https://openalex.org/I135140700"]},{"raw_affiliation_string":"Novartis Institutes for Biomedical Research, Novartis Campus, CH-4002, Basel, Switzerland. bajorath@bit.uni-bonn.de","institution_ids":["https://openalex.org/I1283582996"]},{"raw_affiliation_string":"Novartis Institutes for Biomedical Research, Novartis Campus, CH-4002, Basel, Switzerland","institution_ids":["https://openalex.org/I1283582996","https://openalex.org/I4400600974"]},{"raw_affiliation_string":"Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universit\u00e4t, Friedrich-Hirzebruch-Allee 6, D-53115, Bonn, Germany","institution_ids":["https://openalex.org/I135140700"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5038390721"],"corresponding_institution_ids":["https://openalex.org/I1283582996","https://openalex.org/I135140700","https://openalex.org/I4400600974"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":{"value":2890,"currency":"EUR","value_usd":3690},"fwci":29.4099,"has_fulltext":true,"cited_by_count":213,"citation_normalized_percentile":{"value":0.99803472,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":100},"biblio":{"volume":"36","issue":"5","first_page":"355","last_page":"362"},"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/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9829000234603882,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9739999771118164,"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/cheminformatics","display_name":"Cheminformatics","score":0.8958863615989685},{"id":"https://openalex.org/keywords/support-vector-machine","display_name":"Support vector machine","score":0.8577413558959961},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.777273416519165},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.7391494512557983},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6193694472312927},{"id":"https://openalex.org/keywords/ranking","display_name":"Ranking (information retrieval)","score":0.5415603518486023},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.5303913950920105},{"id":"https://openalex.org/keywords/curse-of-dimensionality","display_name":"Curse of dimensionality","score":0.4707739055156708},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.4459378719329834},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.42134371399879456},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.18445828557014465}],"concepts":[{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.8958863615989685},{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.8577413558959961},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.777273416519165},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.7391494512557983},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6193694472312927},{"id":"https://openalex.org/C189430467","wikidata":"https://www.wikidata.org/wiki/Q7293293","display_name":"Ranking (information retrieval)","level":2,"score":0.5415603518486023},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.5303913950920105},{"id":"https://openalex.org/C111030470","wikidata":"https://www.wikidata.org/wiki/Q1430460","display_name":"Curse of dimensionality","level":2,"score":0.4707739055156708},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.4459378719329834},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.42134371399879456},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.18445828557014465},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D000080911","descriptor_name":"Cheminformatics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000080911","descriptor_name":"Cheminformatics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000080911","descriptor_name":"Cheminformatics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D060388","descriptor_name":"Support Vector Machine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D060388","descriptor_name":"Support Vector Machine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D060388","descriptor_name":"Support Vector Machine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1007/s10822-022-00442-9","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-022-00442-9","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-022-00442-9.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:35304657","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/35304657","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 computer-aided molecular design","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:9325859","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/9325859","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Comput Aided Mol Des","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1007/s10822-022-00442-9","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-022-00442-9","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-022-00442-9.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320324900","display_name":"Rheinische Friedrich-Wilhelms-Universit\u00e4t Bonn","ror":"https://ror.org/041nas322"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4220753559.pdf","grobid_xml":"https://content.openalex.org/works/W4220753559.grobid-xml"},"referenced_works_count":43,"referenced_works":["https://openalex.org/W330953206","https://openalex.org/W1964357740","https://openalex.org/W1965809471","https://openalex.org/W1966517947","https://openalex.org/W1974166884","https://openalex.org/W1986684432","https://openalex.org/W1988195734","https://openalex.org/W1996327711","https://openalex.org/W2005518172","https://openalex.org/W2006203663","https://openalex.org/W2009550290","https://openalex.org/W2025262086","https://openalex.org/W2025580327","https://openalex.org/W2028265816","https://openalex.org/W2030322724","https://openalex.org/W2032733199","https://openalex.org/W2039609876","https://openalex.org/W2046613566","https://openalex.org/W2047603685","https://openalex.org/W2059274030","https://openalex.org/W2061627538","https://openalex.org/W2067866176","https://openalex.org/W2081301924","https://openalex.org/W2083406301","https://openalex.org/W2086442285","https://openalex.org/W2087347434","https://openalex.org/W2100672820","https://openalex.org/W2143798637","https://openalex.org/W2144503044","https://openalex.org/W2152681556","https://openalex.org/W2156909104","https://openalex.org/W2159822007","https://openalex.org/W2165618135","https://openalex.org/W2278722429","https://openalex.org/W2436108096","https://openalex.org/W2483714367","https://openalex.org/W2517880718","https://openalex.org/W2594639291","https://openalex.org/W2595840341","https://openalex.org/W2605274794","https://openalex.org/W2760085125","https://openalex.org/W2761058956","https://openalex.org/W2790808809"],"related_works":["https://openalex.org/W4382246684","https://openalex.org/W4387845407","https://openalex.org/W2902857455","https://openalex.org/W4207004502","https://openalex.org/W4212982662","https://openalex.org/W2160244398","https://openalex.org/W2907885506","https://openalex.org/W2022444336","https://openalex.org/W2601867172","https://openalex.org/W4207063555"],"abstract_inverted_index":{"The":[0,76],"support":[1],"vector":[2],"machine":[3,13],"(SVM)":[4],"algorithm":[5],"is":[6,46,79],"one":[7,108],"of":[8,44,53,63,99,109,139],"the":[9,61,96,110,122,137],"most":[10],"widely":[11],"used":[12],"learning":[14,101],"(ML)":[15],"methods":[16,71,113],"for":[17,36,72,116,145],"predicting":[18],"active":[19],"compounds":[20],"and":[21,26,84,88,127,129,150],"molecular":[22],"properties.":[23],"In":[24,95],"chemoinformatics":[25],"drug":[27],"discovery,":[28],"SVM":[29,45,57,77,103,123,140],"has":[30],"been":[31],"a":[32,39,142],"state-of-the-art":[33],"ML":[34,112],"approach":[35,78,144],"more":[37],"than":[38],"decade.":[40],"A":[41],"unique":[42],"attribute":[43],"that":[47,66,133],"it":[48],"operates":[49],"in":[50,114],"feature":[51],"spaces":[52],"increasing":[54],"dimensionality.":[55],"Hence,":[56],"conceptually":[58],"departs":[59],"from":[60],"paradigm":[62],"low":[64],"dimensionality":[65],"applies":[67],"to":[68,81,136],"many":[69],"other":[70],"chemical":[73],"space":[74],"navigation.":[75],"applicable":[80],"compound":[82,146,152],"classification,":[83,147],"ranking,":[85],"multi-class":[86],"predictions,":[87,149],"-in":[89],"algorithmically":[90],"modified":[91],"form-":[92],"regression":[93],"modeling.":[94],"emerging":[97],"era":[98],"deep":[100],"(DL),":[102],"retains":[104],"its":[105],"relevance":[106],"as":[107,141],"premier":[111,143],"chemoinformatics,":[115],"reasons":[117],"discussed":[118],"herein.":[119],"We":[120],"describe":[121],"methodology":[124],"including":[125],"strengths":[126],"weaknesses":[128],"discuss":[130],"selected":[131],"applications":[132],"have":[134],"contributed":[135],"evolution":[138],"property":[148],"virtual":[151],"screening.":[153]},"counts_by_year":[{"year":2026,"cited_by_count":18},{"year":2025,"cited_by_count":80},{"year":2024,"cited_by_count":70},{"year":2023,"cited_by_count":42},{"year":2022,"cited_by_count":3}],"updated_date":"2026-04-02T15:55:50.835912","created_date":"2025-10-10T00:00:00"}