{"id":"https://openalex.org/W2017670951","doi":"https://doi.org/10.1002/1521-3838(200208)21:3<249::aid-qsar249>3.0.co;2-s","title":"A fast virtual screening filter for cytochrome P450 3A4 inhibition liability of compound libraries","display_name":"A fast virtual screening filter for cytochrome P450 3A4 inhibition liability of compound libraries","publication_year":2002,"publication_date":"2002-08-01","ids":{"openalex":"https://openalex.org/W2017670951","doi":"https://doi.org/10.1002/1521-3838(200208)21:3<249::aid-qsar249>3.0.co;2-s","mag":"2017670951"},"language":"en","primary_location":{"id":"doi:10.1002/1521-3838(200208)21:3<249::aid-qsar249>3.0.co;2-s","doi":"https://doi.org/10.1002/1521-3838(200208)21:3<249::aid-qsar249>3.0.co;2-s","is_oa":false,"landing_page_url":"https://doi.org/10.1002/1521-3838(200208)21:3<249::aid-qsar249>3.0.co;2-s","pdf_url":null,"source":{"id":"https://openalex.org/S123793971","display_name":"Quantitative Structure-Activity Relationships","issn_l":"0931-8771","issn":["0931-8771","1521-3838"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Quantitative Structure-Activity Relationships","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"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/A5045593142","display_name":"Jochen Zuegge","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I118019719","display_name":"F. Hoffmann-La Roche AG","ror":"https://ror.org/00by1q217","country_code":"CH","type":"company","lineage":["https://openalex.org/I118019719"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Jochen Zuegge","raw_affiliation_strings":["F. Hoffmann-La Roche AG, Pharmaceuticals Division, CH-4070 Basel, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"F. Hoffmann-La Roche AG, Pharmaceuticals Division, CH-4070 Basel, Switzerland","institution_ids":["https://openalex.org/I118019719"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036309068","display_name":"Uli Fechner","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I118019719","display_name":"F. Hoffmann-La Roche AG","ror":"https://ror.org/00by1q217","country_code":"CH","type":"company","lineage":["https://openalex.org/I118019719"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Uli Fechner","raw_affiliation_strings":["F. Hoffmann-La Roche AG, Pharmaceuticals Division, CH-4070 Basel, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"F. Hoffmann-La Roche AG, Pharmaceuticals Division, CH-4070 Basel, Switzerland","institution_ids":["https://openalex.org/I118019719"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Olivier Roche","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I118019719","display_name":"F. Hoffmann-La Roche AG","ror":"https://ror.org/00by1q217","country_code":"CH","type":"company","lineage":["https://openalex.org/I118019719"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Olivier Roche","raw_affiliation_strings":["F. Hoffmann-La Roche AG, Pharmaceuticals Division, CH-4070 Basel, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"F. Hoffmann-La Roche AG, Pharmaceuticals Division, CH-4070 Basel, Switzerland","institution_ids":["https://openalex.org/I118019719"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055401474","display_name":"Neil John Parrott","orcid":"https://orcid.org/0000-0001-6821-7714","observed_orcids":["https://orcid.org/0000-0001-6821-7714"]},"institutions":[{"id":"https://openalex.org/I118019719","display_name":"F. Hoffmann-La Roche AG","ror":"https://ror.org/00by1q217","country_code":"CH","type":"company","lineage":["https://openalex.org/I118019719"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Neil\u2005J. Parrott","raw_affiliation_strings":["F. Hoffmann-La Roche AG, Pharmaceuticals Division, CH-4070 Basel, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"F. Hoffmann-La Roche AG, Pharmaceuticals Division, CH-4070 Basel, Switzerland","institution_ids":["https://openalex.org/I118019719"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5076975589","display_name":"Ola Engkvist","orcid":"https://orcid.org/0000-0003-4970-6461","observed_orcids":["https://orcid.org/0000-0003-4970-6461"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Ola Engkvist","raw_affiliation_strings":["CallistoGen AG, Neuendorfstrasse 24b, D-16761 Hennigsdorf, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CallistoGen AG, Neuendorfstrasse 24b, D-16761 Hennigsdorf, Germany","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5028135456","display_name":"Gisbert Schneider","orcid":"https://orcid.org/0000-0001-6706-1084","observed_orcids":["https://orcid.org/0000-0001-6706-1084","https://orcid.org/0000-0002-0702-6428"]},"institutions":[{"id":"https://openalex.org/I118019719","display_name":"F. Hoffmann-La Roche AG","ror":"https://ror.org/00by1q217","country_code":"CH","type":"company","lineage":["https://openalex.org/I118019719"]}],"countries":["CH"],"is_corresponding":true,"raw_author_name":"Gisbert Schneider","raw_affiliation_strings":["F. Hoffmann-La Roche AG, Pharmaceuticals Division, CH-4070 Basel, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"F. Hoffmann-La Roche AG, Pharmaceuticals Division, CH-4070 Basel, Switzerland","institution_ids":["https://openalex.org/I118019719"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5028135456"],"corresponding_institution_ids":["https://openalex.org/I118019719"],"apc_list":null,"apc_paid":null,"fwci":2.6722,"has_fulltext":false,"cited_by_count":40,"citation_normalized_percentile":{"value":0.90559896,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":87,"max":97},"biblio":{"volume":"21","issue":"3","first_page":"249","last_page":"256"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.0003000000142492354,"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"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.0,"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/cyp3a4-inhibition","display_name":"CYP3A4 inhibition","score":0.9639999866485596},{"id":"https://openalex.org/keywords/drug-drug-interactions","display_name":"drug-drug interactions","score":0.9300000071525574},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"virtual screening","score":0.5529999732971191},{"id":"https://openalex.org/keywords/binary-classification","display_name":"binary classification","score":0.8330000042915344},{"id":"https://openalex.org/keywords/adme-properties","display_name":"ADME properties","score":0.6100000143051147},{"id":"https://openalex.org/keywords/chemical-libraries","display_name":"chemical libraries","score":0.5600000023841858},{"id":"https://openalex.org/keywords/prediction-speed","display_name":"prediction speed","score":0.5569999814033508},{"id":"https://openalex.org/keywords/molecular-descriptors","display_name":"molecular descriptors","score":0.5839999914169312}],"concepts":[{"id":"https://openalex.org/C69366308","wikidata":"https://www.wikidata.org/wiki/Q2272286","display_name":"ADME","level":3,"score":0.6962659358978271},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.6814595460891724},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5634068250656128},{"id":"https://openalex.org/C109650736","wikidata":"https://www.wikidata.org/wiki/Q424440","display_name":"CYP3A4","level":4,"score":0.44784560799598694},{"id":"https://openalex.org/C66905080","wikidata":"https://www.wikidata.org/wiki/Q17005494","display_name":"Binary classification","level":3,"score":0.42998093366622925},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.39174607396125793},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.37859058380126953},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.3701237738132477},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3603166937828064},{"id":"https://openalex.org/C526171541","wikidata":"https://www.wikidata.org/wiki/Q407693","display_name":"Cytochrome P450","level":3,"score":0.3389757573604584},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.3303070664405823},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.32932305335998535},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.20167440176010132},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.09710973501205444},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.09507450461387634},{"id":"https://openalex.org/C62231903","wikidata":"https://www.wikidata.org/wiki/Q1057","display_name":"Metabolism","level":2,"score":0.0},{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/1521-3838(200208)21:3<249::aid-qsar249>3.0.co;2-s","doi":"https://doi.org/10.1002/1521-3838(200208)21:3<249::aid-qsar249>3.0.co;2-s","is_oa":false,"landing_page_url":"https://doi.org/10.1002/1521-3838(200208)21:3<249::aid-qsar249>3.0.co;2-s","pdf_url":null,"source":{"id":"https://openalex.org/S123793971","display_name":"Quantitative Structure-Activity Relationships","issn_l":"0931-8771","issn":["0931-8771","1521-3838"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Quantitative Structure-Activity Relationships","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.46810001134872437,"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being"}],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320309432","display_name":"F. Hoffmann-La Roche","ror":"https://ror.org/00by1q217"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W2008184555","https://openalex.org/W2129425310","https://openalex.org/W2021080722","https://openalex.org/W2101646342","https://openalex.org/W2144070700","https://openalex.org/W2076461322","https://openalex.org/W2033357036","https://openalex.org/W1968500384","https://openalex.org/W2020847930","https://openalex.org/W2078565594"],"abstract_inverted_index":{"Current":[0],"virtual":[1,28],"screening":[2],"applications":[3],"focus":[4],"not":[5],"only":[6],"on":[7,12,143],"biological":[8],"activity,":[9],"but":[10],"also":[11],"additional":[13],"relevant":[14],"properties":[15],"of":[16,41,57,74,80,92,98],"drug":[17],"candidates,":[18],"like":[19],"absorption,":[20],"distribution,":[21],"metabolism,":[22],"and":[23,96],"excretion":[24],"(ADME).":[25],"In":[26],"first-pass":[27],"screening,":[29],"these":[30],"prediction":[31,52,135],"systems":[32],"must":[33,43],"be":[34,44],"very":[35],"fast":[36],"because":[37],"typically":[38],"several":[39],"millions":[40],"compounds":[42],"processed.":[45],"We":[46],"have":[47],"developed":[48],"a":[49,81,99,113,120,134,144],"linear":[50],"PLS-based":[51],"system":[53,68],"for":[54,133],"binary":[55],"classification":[56],"drug-drug":[58],"interaction":[59],"liability":[60],"caused":[61],"by":[62],"cytochrome":[63],"P450":[64],"3A4":[65],"inhibition.":[66],"The":[67,104,128],"was":[69,107],"trained":[70],"using":[71],"IC50":[72],"values":[73],"311":[75],"carefully":[76],"selected":[77],"molecules":[78],"out":[79],"raw":[82],"data":[83,95,102],"set":[84],"containing":[85],"1152":[86],"compounds.":[87],"It":[88,115],"correctly":[89],"predicts":[90],"95%":[91],"the":[93],"training":[94],"90%":[97],"semi-independent":[100],"validation":[101],"set.":[103],"PLS":[105],"model":[106],"calculated":[108],"from":[109],"333":[110],"descriptors":[111],"encoding":[112],"molecule.":[114],"outperforms":[116],"an":[117],"approach":[118],"utilizing":[119],"three":[121],"layered":[122],"feed-forward":[123],"artificial":[124],"neural":[125],"network":[126],"architecture.":[127],"average":[129],"calculation":[130],"time":[131],"required":[132],"is":[136],"less":[137],"than":[138],"0.3":[139],"seconds":[140],"per":[141],"molecule":[142],"single":[145],"microprocessor.":[146]},"counts_by_year":[{"year":2021,"cited_by_count":1},{"year":2019,"cited_by_count":3},{"year":2017,"cited_by_count":1}],"updated_date":"2026-11-05T12:25:35.769452","created_date":"2016-06-24T00:00:00"}
