{"id":"https://openalex.org/W2076461322","doi":"https://doi.org/10.1007/s10822-005-3785-3","title":"A support vector machine approach to classify human cytochrome P450 3A4 inhibitors","display_name":"A support vector machine approach to classify human cytochrome P450 3A4 inhibitors","publication_year":2005,"publication_date":"2005-03-01","ids":{"openalex":"https://openalex.org/W2076461322","doi":"https://doi.org/10.1007/s10822-005-3785-3","mag":"2076461322","pmid":"https://pubmed.ncbi.nlm.nih.gov/16059671"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-005-3785-3","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-005-3785-3","pdf_url":null,"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":null,"license_id":null,"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":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5029948268","display_name":"Jan M. Kriegl","orcid":null},"institutions":[{"id":"https://openalex.org/I1330995197","display_name":"Boehringer Ingelheim (Germany)","ror":"https://ror.org/00q32j219","country_code":"DE","type":"company","lineage":["https://openalex.org/I1330995197"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Jan M. Kriegl","raw_affiliation_strings":["Computational Chemistry, Department of Lead Discovery, Boehringer Ingelheim Pharma GmbH & Co. KG, D-88397, Biberach, Germany. jan.kriegl@bc.boehringer-ingelheim.com","Computational Chemistry, Department of Lead Discovery, Boehringer Ingelheim Pharma GmbH & Co. KG, D-88397, Biberach, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational Chemistry, Department of Lead Discovery, Boehringer Ingelheim Pharma GmbH & Co. KG, D-88397, Biberach, Germany. jan.kriegl@bc.boehringer-ingelheim.com","institution_ids":["https://openalex.org/I1330995197"]},{"raw_affiliation_string":"Computational Chemistry, Department of Lead Discovery, Boehringer Ingelheim Pharma GmbH & Co. KG, D-88397, Biberach, Germany","institution_ids":["https://openalex.org/I1330995197"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007467272","display_name":"Thomas Arnhold","orcid":"https://orcid.org/0009-0006-9102-6792"},"institutions":[{"id":"https://openalex.org/I1330995197","display_name":"Boehringer Ingelheim (Germany)","ror":"https://ror.org/00q32j219","country_code":"DE","type":"company","lineage":["https://openalex.org/I1330995197"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Thomas Arnhold","raw_affiliation_strings":["DDS-DMPK, Department of Drug Discovery Support,  Boehringer Ingelheim Pharma GmbH & Co. KG, D-88397 , Biberach, Germany","DDS-DMPK, Department of Drug Discovery Support, Boehringer Ingelheim Pharma GmbH & Co. KG, Biberach, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"DDS-DMPK, Department of Drug Discovery Support,  Boehringer Ingelheim Pharma GmbH & Co. KG, D-88397 , Biberach, Germany","institution_ids":["https://openalex.org/I1330995197"]},{"raw_affiliation_string":"DDS-DMPK, Department of Drug Discovery Support, Boehringer Ingelheim Pharma GmbH & Co. KG, Biberach, Germany","institution_ids":["https://openalex.org/I1330995197"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5078568475","display_name":"Bernd Beck","orcid":null},"institutions":[{"id":"https://openalex.org/I1330995197","display_name":"Boehringer Ingelheim (Germany)","ror":"https://ror.org/00q32j219","country_code":"DE","type":"company","lineage":["https://openalex.org/I1330995197"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Bernd Beck","raw_affiliation_strings":["Computational Chemistry, Department of Lead Discovery, Boehringer Ingelheim Pharma GmbH & Co. KG, D-88397, Biberach, Germany","Computational Chemistry, Department of Lead Discovery, Boehringer Ingelheim Pharma GmbH & Co. KG, Biberach, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational Chemistry, Department of Lead Discovery, Boehringer Ingelheim Pharma GmbH & Co. KG, D-88397, Biberach, Germany","institution_ids":["https://openalex.org/I1330995197"]},{"raw_affiliation_string":"Computational Chemistry, Department of Lead Discovery, Boehringer Ingelheim Pharma GmbH & Co. KG, Biberach, Germany","institution_ids":["https://openalex.org/I1330995197"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5011361588","display_name":"Thomas Fox","orcid":"https://orcid.org/0000-0002-1054-4701"},"institutions":[{"id":"https://openalex.org/I1330995197","display_name":"Boehringer Ingelheim (Germany)","ror":"https://ror.org/00q32j219","country_code":"DE","type":"company","lineage":["https://openalex.org/I1330995197"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Thomas Fox","raw_affiliation_strings":["Computational Chemistry, Department of Lead Discovery, Boehringer Ingelheim Pharma GmbH & Co. KG, D-88397, Biberach, Germany","Computational Chemistry, Department of Lead Discovery, Boehringer Ingelheim Pharma GmbH & Co. KG, Biberach, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computational Chemistry, Department of Lead Discovery, Boehringer Ingelheim Pharma GmbH & Co. KG, D-88397, Biberach, Germany","institution_ids":["https://openalex.org/I1330995197"]},{"raw_affiliation_string":"Computational Chemistry, Department of Lead Discovery, Boehringer Ingelheim Pharma GmbH & Co. KG, Biberach, Germany","institution_ids":["https://openalex.org/I1330995197"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5029948268"],"corresponding_institution_ids":["https://openalex.org/I1330995197"],"apc_list":{"value":3690,"currency":"USD","value_usd":3690},"apc_paid":null,"fwci":7.0044,"has_fulltext":false,"cited_by_count":64,"citation_normalized_percentile":{"value":0.97906563,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"19","issue":"3","first_page":"189","last_page":"201"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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":0.9998999834060669,"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":0.9991000294685364,"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/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.9962000250816345,"subfield":{"id":"https://openalex.org/subfields/3004","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/support-vector-machine","display_name":"Support vector machine","score":0.8685659170150757},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5907268524169922},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.5870710611343384},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.5691621899604797},{"id":"https://openalex.org/keywords/kernel","display_name":"Kernel (algebra)","score":0.5653102397918701},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.540481686592102},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.4825005531311035},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3768566846847534},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.3316357731819153},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.32997995615005493},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.31722691655158997},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.2405015230178833},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.22517293691635132},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.19447475671768188},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.13748109340667725},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.0685487687587738}],"concepts":[{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.8685659170150757},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5907268524169922},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5870710611343384},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.5691621899604797},{"id":"https://openalex.org/C74193536","wikidata":"https://www.wikidata.org/wiki/Q574844","display_name":"Kernel (algebra)","level":2,"score":0.5653102397918701},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.540481686592102},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.4825005531311035},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3768566846847534},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.3316357731819153},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.32997995615005493},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.31722691655158997},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.2405015230178833},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.22517293691635132},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.19447475671768188},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.13748109340667725},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0685487687587738},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015999","descriptor_name":"Multivariate Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015999","descriptor_name":"Multivariate Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015999","descriptor_name":"Multivariate Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051544","descriptor_name":"Cytochrome P-450 CYP3A","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051544","descriptor_name":"Cytochrome P-450 CYP3A","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051544","descriptor_name":"Cytochrome P-450 CYP3A","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D065607","descriptor_name":"Cytochrome P-450 Enzyme Inhibitors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D065607","descriptor_name":"Cytochrome P-450 Enzyme Inhibitors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D065607","descriptor_name":"Cytochrome P-450 Enzyme Inhibitors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-005-3785-3","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-005-3785-3","pdf_url":null,"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:16059671","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/16059671","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}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being","score":0.5600000023841858}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":48,"referenced_works":["https://openalex.org/W1549439022","https://openalex.org/W1563896178","https://openalex.org/W1571439140","https://openalex.org/W1577625914","https://openalex.org/W1832059623","https://openalex.org/W1968925886","https://openalex.org/W1970009415","https://openalex.org/W1975206909","https://openalex.org/W1976225191","https://openalex.org/W1977851348","https://openalex.org/W1992229282","https://openalex.org/W2003060201","https://openalex.org/W2003222087","https://openalex.org/W2005051528","https://openalex.org/W2007615684","https://openalex.org/W2014919794","https://openalex.org/W2017422910","https://openalex.org/W2017670951","https://openalex.org/W2031011202","https://openalex.org/W2037906595","https://openalex.org/W2042022290","https://openalex.org/W2055800653","https://openalex.org/W2067818689","https://openalex.org/W2070098436","https://openalex.org/W2075180687","https://openalex.org/W2077973224","https://openalex.org/W2078565594","https://openalex.org/W2093896943","https://openalex.org/W2096552347","https://openalex.org/W2099397781","https://openalex.org/W2106109834","https://openalex.org/W2107432340","https://openalex.org/W2109553965","https://openalex.org/W2116296021","https://openalex.org/W2118286367","https://openalex.org/W2119821739","https://openalex.org/W2124583192","https://openalex.org/W2128864226","https://openalex.org/W2148012276","https://openalex.org/W2152681556","https://openalex.org/W2154598050","https://openalex.org/W2155236584","https://openalex.org/W2156423252","https://openalex.org/W2156909104","https://openalex.org/W2165618135","https://openalex.org/W2172000360","https://openalex.org/W2172236497","https://openalex.org/W2486095760"],"related_works":["https://openalex.org/W2912862995","https://openalex.org/W3129816939","https://openalex.org/W2985427592","https://openalex.org/W3174709249","https://openalex.org/W2017055503","https://openalex.org/W2059230675","https://openalex.org/W2376003823","https://openalex.org/W2594726310","https://openalex.org/W2355193834","https://openalex.org/W2135835957"],"abstract_inverted_index":null,"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":1},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":6},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":3},{"year":2012,"cited_by_count":2}],"updated_date":"2026-07-23T08:03:31.855105","created_date":"2025-10-10T00:00:00"}