{"id":"https://openalex.org/W2292656056","doi":"https://doi.org/10.1109/bmei.2015.7401557","title":"Virtual screening of cytochrome P450 2A6 inhibitors from traditional Chinese medicine using support vector machine and molecular docking","display_name":"Virtual screening of cytochrome P450 2A6 inhibitors from traditional Chinese medicine using support vector machine and molecular docking","publication_year":2015,"publication_date":"2015-10-01","ids":{"openalex":"https://openalex.org/W2292656056","doi":"https://doi.org/10.1109/bmei.2015.7401557","mag":"2292656056"},"language":"en","primary_location":{"id":"doi:10.1109/bmei.2015.7401557","is_oa":false,"landing_page_url":"https://doi.org/10.1109/bmei.2015.7401557","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"2015 8th International Conference on Biomedical Engineering and Informatics (BMEI)","raw_type":"proceedings-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/A5087432456","display_name":"Ganggang Luo","orcid":"https://orcid.org/0000-0002-4175-2263"},"institutions":[{"id":"https://openalex.org/I17747738","display_name":"Beijing University of Chinese Medicine","ror":"https://ror.org/05damtm70","country_code":"CN","type":"education","lineage":["https://openalex.org/I17747738"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Ganggang Luo","raw_affiliation_strings":["School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, China"],"affiliations":[{"raw_affiliation_string":"School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, China","institution_ids":["https://openalex.org/I17747738"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101995770","display_name":"Fang L\u00fc","orcid":"https://orcid.org/0000-0003-1247-1523"},"institutions":[{"id":"https://openalex.org/I17747738","display_name":"Beijing University of Chinese Medicine","ror":"https://ror.org/05damtm70","country_code":"CN","type":"education","lineage":["https://openalex.org/I17747738"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Fang Lu","raw_affiliation_strings":["School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, China"],"affiliations":[{"raw_affiliation_string":"School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, China","institution_ids":["https://openalex.org/I17747738"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5112315588","display_name":"Ludi Jiang","orcid":null},"institutions":[{"id":"https://openalex.org/I17747738","display_name":"Beijing University of Chinese Medicine","ror":"https://ror.org/05damtm70","country_code":"CN","type":"education","lineage":["https://openalex.org/I17747738"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ludi Jiang","raw_affiliation_strings":["School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, China"],"affiliations":[{"raw_affiliation_string":"School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, China","institution_ids":["https://openalex.org/I17747738"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5042716287","display_name":"Yilian Cai","orcid":null},"institutions":[{"id":"https://openalex.org/I17747738","display_name":"Beijing University of Chinese Medicine","ror":"https://ror.org/05damtm70","country_code":"CN","type":"education","lineage":["https://openalex.org/I17747738"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yilian Cai","raw_affiliation_strings":["School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, China"],"affiliations":[{"raw_affiliation_string":"School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, China","institution_ids":["https://openalex.org/I17747738"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5100621557","display_name":"Yanling Zhang","orcid":"https://orcid.org/0000-0001-6344-8804"},"institutions":[{"id":"https://openalex.org/I17747738","display_name":"Beijing University of Chinese Medicine","ror":"https://ror.org/05damtm70","country_code":"CN","type":"education","lineage":["https://openalex.org/I17747738"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yanling Zhang","raw_affiliation_strings":["School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, China"],"affiliations":[{"raw_affiliation_string":"School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, China","institution_ids":["https://openalex.org/I17747738"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5087432456"],"corresponding_institution_ids":["https://openalex.org/I17747738"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.14626994,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":null,"issue":null,"first_page":"505","last_page":"509"},"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9980999827384949,"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":0.9939000010490417,"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/cyp2a6","display_name":"CYP2A6","score":0.7977572083473206},{"id":"https://openalex.org/keywords/discriminative-model","display_name":"Discriminative model","score":0.6632688045501709},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.6185812950134277},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.6156871318817139},{"id":"https://openalex.org/keywords/support-vector-machine","display_name":"Support vector machine","score":0.6003103256225586},{"id":"https://openalex.org/keywords/cytochrome-p450","display_name":"Cytochrome P450","score":0.5272830128669739},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5148729085922241},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.4178909957408905},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.39789339900016785},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.32838428020477295},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.31509658694267273},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.31202638149261475},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3065744638442993},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.2856435477733612},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.25080668926239014},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.1923947036266327},{"id":"https://openalex.org/keywords/cyp1a2","display_name":"CYP1A2","score":0.12416449189186096}],"concepts":[{"id":"https://openalex.org/C196013638","wikidata":"https://www.wikidata.org/wiki/Q14874295","display_name":"CYP2A6","level":5,"score":0.7977572083473206},{"id":"https://openalex.org/C97931131","wikidata":"https://www.wikidata.org/wiki/Q5282087","display_name":"Discriminative model","level":2,"score":0.6632688045501709},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.6185812950134277},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.6156871318817139},{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.6003103256225586},{"id":"https://openalex.org/C526171541","wikidata":"https://www.wikidata.org/wiki/Q407693","display_name":"Cytochrome P450","level":3,"score":0.5272830128669739},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5148729085922241},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.4178909957408905},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.39789339900016785},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.32838428020477295},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.31509658694267273},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.31202638149261475},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3065744638442993},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.2856435477733612},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.25080668926239014},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.1923947036266327},{"id":"https://openalex.org/C86745063","wikidata":"https://www.wikidata.org/wiki/Q3737406","display_name":"CYP1A2","level":4,"score":0.12416449189186096},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1109/bmei.2015.7401557","is_oa":false,"landing_page_url":"https://doi.org/10.1109/bmei.2015.7401557","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"2015 8th International Conference on Biomedical Engineering and Informatics (BMEI)","raw_type":"proceedings-article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.6700000166893005,"display_name":"Reduced inequalities","id":"https://metadata.un.org/sdg/10"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":23,"referenced_works":["https://openalex.org/W1523451698","https://openalex.org/W1570448133","https://openalex.org/W1867313983","https://openalex.org/W1911378236","https://openalex.org/W1972288654","https://openalex.org/W1976405228","https://openalex.org/W1985687417","https://openalex.org/W2053666163","https://openalex.org/W2053819173","https://openalex.org/W2060134307","https://openalex.org/W2080891410","https://openalex.org/W2081595885","https://openalex.org/W2086592903","https://openalex.org/W2096690433","https://openalex.org/W2121960436","https://openalex.org/W2132040980","https://openalex.org/W2133430502","https://openalex.org/W2135835957","https://openalex.org/W2139225812","https://openalex.org/W2148942490","https://openalex.org/W2151067537","https://openalex.org/W2160276909","https://openalex.org/W2951826866"],"related_works":["https://openalex.org/W2773493604","https://openalex.org/W2269591907","https://openalex.org/W2027065525","https://openalex.org/W2057846043","https://openalex.org/W2093426296","https://openalex.org/W2407107523","https://openalex.org/W2054521565","https://openalex.org/W2336040088","https://openalex.org/W2019582647","https://openalex.org/W2038399774"],"abstract_inverted_index":{"Cytochrome":[0],"P450":[1,11],"2A6":[2],"(CYP2A6),":[3],"which":[4,87,110,151],"is":[5,17,22],"a":[6,113],"member":[7],"of":[8,27,34,41,58,102,116,143,167,174,187],"the":[9,25,30,38,42,65,72,93,136,140,165,184],"cytochrome":[10],"(CYP450)":[12],"mixed-function":[13],"oxidase":[14],"system":[15],"and":[16,45,85,128,179],"highly":[18],"expressed":[19],"in":[20,24,29,112,139,189],"liver,":[21],"involved":[23],"metabolism":[26],"drugs":[28,188],"body.":[31],"The":[32],"inhibition":[33,158],"it":[35],"often":[36],"reduces":[37],"metabolic":[39],"rate":[40],"corresponding":[43],"metabolites":[44],"then":[46,129],"may":[47],"cause":[48],"unwanted":[49],"drug-drug":[50],"interaction":[51],"(DDI).":[52],"In":[53],"this":[54],"study,":[55],"discriminative":[56],"models":[57],"CYP2A6":[59,103,144,175],"inhibitors":[60,101,173],"were":[61,88,121,146],"created":[62],"by":[63,124],"using":[64,125],"support":[66],"vector":[67],"machine":[68],"(SVM)":[69],"method.":[70],"And":[71],"optimal":[73,94],"model":[74,95],"was":[75,96],"selected":[76],"based":[77],"on":[78,160],"three":[79],"assessment":[80],"criteria,":[81],"including":[82],"accuracy,":[83],"sensitivity":[84],"specificity,":[86],"all":[89],"above":[90],"95%.":[91],"Then,":[92],"used":[97],"to":[98],"distinguish":[99],"potential":[100,172],"from":[104,176],"traditional":[105],"Chinese":[106],"medicine":[107],"database":[108],"(TCMD),":[109],"resulting":[111],"hit":[114],"list":[115],"619":[117],"compounds.":[118],"These":[119],"compounds":[120,131],"further":[122],"refined":[123],"molecular":[126],"docking":[127],"23":[130],"with":[132],"higher":[133],"scores":[134],"than":[135],"original":[137],"ligand":[138],"crystal":[141],"structure":[142],"enzyme":[145],"retained.":[147],"Among":[148],"them,":[149],"Peucedanin,":[150],"has":[152],"better":[153],"prediction":[154],"results,":[155],"might":[156],"exhibits":[157],"effect":[159],"CYP2A6.":[161],"This":[162],"paper":[163],"suggests":[164],"applicability":[166],"computational":[168],"methods":[169],"for":[170,183],"obtaining":[171],"Natural":[177],"Products,":[178],"also":[180],"provides":[181],"guidance":[182],"rational":[185],"application":[186],"clinical.":[190]},"counts_by_year":[{"year":2020,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}