{"id":"https://openalex.org/W4223979191","doi":"https://doi.org/10.1186/s13321-022-00602-x","title":"Machine learning to predict metabolic drug interactions related to cytochrome P450 isozymes","display_name":"Machine learning to predict metabolic drug interactions related to cytochrome P450 isozymes","publication_year":2022,"publication_date":"2022-04-15","ids":{"openalex":"https://openalex.org/W4223979191","doi":"https://doi.org/10.1186/s13321-022-00602-x","pmid":"https://pubmed.ncbi.nlm.nih.gov/35428354"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-022-00602-x","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-022-00602-x","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-022-00602-x","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","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 Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-022-00602-x","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5115591364","display_name":"Ningning Wang","orcid":"https://orcid.org/0000-0002-8947-7619"},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]},{"id":"https://openalex.org/I4210159865","display_name":"Xiangya Hospital Central South University","ror":"https://ror.org/05c1yfj14","country_code":"CN","type":"healthcare","lineage":["https://openalex.org/I4210159865"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ning-Ning Wang","raw_affiliation_strings":["Department of Pharmacy, Xiangya Hospital, Central South University, Changsha, 410008, Hunan, People's Republic of China","National Clinical Research Center for Geriatric Disorders, Xiangya Hospital, Central South University, Changsha, 410008, Hunan, People's Republic of China","Xiangya School of Pharmaceutical Sciences, Central South University, Changsha, 410013, Hunan, People's Republic of China"],"affiliations":[{"raw_affiliation_string":"Department of Pharmacy, Xiangya Hospital, Central South University, Changsha, 410008, Hunan, People's Republic of China","institution_ids":["https://openalex.org/I4210159865","https://openalex.org/I139660479"]},{"raw_affiliation_string":"National Clinical Research Center for Geriatric Disorders, Xiangya Hospital, Central South University, Changsha, 410008, Hunan, People's Republic of China","institution_ids":["https://openalex.org/I4210159865","https://openalex.org/I139660479"]},{"raw_affiliation_string":"Xiangya School of Pharmaceutical Sciences, Central South University, Changsha, 410013, Hunan, People's Republic of China","institution_ids":["https://openalex.org/I139660479"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079879342","display_name":"Xianggui Wang","orcid":"https://orcid.org/0000-0003-0955-2461"},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]},{"id":"https://openalex.org/I4210159865","display_name":"Xiangya Hospital Central South University","ror":"https://ror.org/05c1yfj14","country_code":"CN","type":"healthcare","lineage":["https://openalex.org/I4210159865"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiang-Gui Wang","raw_affiliation_strings":["Eye Center of Xiangya Hospital, Central South University, Changsha, 410008, Hunan, People's Republic of China","National Clinical Research Center for Geriatric Disorders, Xiangya Hospital, Central South University, Changsha, 410008, Hunan, People's Republic of China"],"affiliations":[{"raw_affiliation_string":"Eye Center of Xiangya Hospital, Central South University, Changsha, 410008, Hunan, People's Republic of China","institution_ids":["https://openalex.org/I4210159865","https://openalex.org/I139660479"]},{"raw_affiliation_string":"National Clinical Research Center for Geriatric Disorders, Xiangya Hospital, Central South University, Changsha, 410008, Hunan, People's Republic of China","institution_ids":["https://openalex.org/I4210159865","https://openalex.org/I139660479"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5023152343","display_name":"Guo\u2010Li Xiong","orcid":"https://orcid.org/0000-0001-9949-2313"},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Guo-Li Xiong","raw_affiliation_strings":["Xiangya School of Pharmaceutical Sciences, Central South University, Changsha, 410013, Hunan, People's Republic of China"],"affiliations":[{"raw_affiliation_string":"Xiangya School of Pharmaceutical Sciences, Central South University, Changsha, 410013, Hunan, People's Republic of China","institution_ids":["https://openalex.org/I139660479"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5085127108","display_name":"Ziyi Yang","orcid":"https://orcid.org/0000-0002-3550-9283"},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zi-Yi Yang","raw_affiliation_strings":["Xiangya School of Pharmaceutical Sciences, Central South University, Changsha, 410013, Hunan, People's Republic of China"],"affiliations":[{"raw_affiliation_string":"Xiangya School of Pharmaceutical Sciences, Central South University, Changsha, 410013, Hunan, People's Republic of China","institution_ids":["https://openalex.org/I139660479"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5076594495","display_name":"Aiping L\u00fc","orcid":"https://orcid.org/0000-0002-2303-0494"},"institutions":[{"id":"https://openalex.org/I141568987","display_name":"Hong Kong Baptist University","ror":"https://ror.org/0145fw131","country_code":"HK","type":"education","lineage":["https://openalex.org/I141568987"]}],"countries":["HK"],"is_corresponding":false,"raw_author_name":"Ai-Ping Lu","raw_affiliation_strings":["Advancing Translational Medicine in Bone and Joint Diseases, School of Chinese Medicine, Hong Kong Baptist University, Hong Kong, SAR, People's Republic of China"],"affiliations":[{"raw_affiliation_string":"Advancing Translational Medicine in Bone and Joint Diseases, School of Chinese Medicine, Hong Kong Baptist University, Hong Kong, SAR, People's Republic of China","institution_ids":["https://openalex.org/I141568987"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100441891","display_name":"Xiang Chen","orcid":"https://orcid.org/0000-0001-6580-0525"},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]},{"id":"https://openalex.org/I4210115624","display_name":"Hunan Cancer Hospital","ror":"https://ror.org/025020z88","country_code":"CN","type":"healthcare","lineage":["https://openalex.org/I4210115624"]},{"id":"https://openalex.org/I4210159865","display_name":"Xiangya Hospital Central South University","ror":"https://ror.org/05c1yfj14","country_code":"CN","type":"healthcare","lineage":["https://openalex.org/I4210159865"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiang Chen","raw_affiliation_strings":["Department of Dermatology, Hunan Engineering Research Center of Skin Health and Disease, Hunan Key Laboratory of Skin Cancer and Psoriasis, Xiangya Hospital, Central South University, Hunan, Changsha, People's Republic of China"],"affiliations":[{"raw_affiliation_string":"Department of Dermatology, Hunan Engineering Research Center of Skin Health and Disease, Hunan Key Laboratory of Skin Cancer and Psoriasis, Xiangya Hospital, Central South University, Hunan, Changsha, People's Republic of China","institution_ids":["https://openalex.org/I4210115624","https://openalex.org/I4210159865","https://openalex.org/I139660479"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100745821","display_name":"Shao Liu","orcid":"https://orcid.org/0000-0002-0576-8698"},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]},{"id":"https://openalex.org/I4210159865","display_name":"Xiangya Hospital Central South University","ror":"https://ror.org/05c1yfj14","country_code":"CN","type":"healthcare","lineage":["https://openalex.org/I4210159865"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Shao Liu","raw_affiliation_strings":["Department of Pharmacy, Xiangya Hospital, Central South University, Changsha, 410008, Hunan, People's Republic of China. liushao999@csu.edu.cn","National Clinical Research Center for Geriatric Disorders, Xiangya Hospital, Central South University, Changsha, 410008, Hunan, People's Republic of China. liushao999@csu.edu.cn","National Clinical Research Center for Geriatric Disorders, Xiangya Hospital, Central South University, Changsha, 410008, Hunan, People's Republic of China"],"affiliations":[{"raw_affiliation_string":"Department of Pharmacy, Xiangya Hospital, Central South University, Changsha, 410008, Hunan, People's Republic of China. liushao999@csu.edu.cn","institution_ids":["https://openalex.org/I4210159865","https://openalex.org/I139660479"]},{"raw_affiliation_string":"National Clinical Research Center for Geriatric Disorders, Xiangya Hospital, Central South University, Changsha, 410008, Hunan, People's Republic of China. liushao999@csu.edu.cn","institution_ids":["https://openalex.org/I4210159865","https://openalex.org/I139660479"]},{"raw_affiliation_string":"National Clinical Research Center for Geriatric Disorders, Xiangya Hospital, Central South University, Changsha, 410008, Hunan, People's Republic of China","institution_ids":["https://openalex.org/I4210159865","https://openalex.org/I139660479"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028525523","display_name":"Tingjun Hou","orcid":"https://orcid.org/0000-0001-7227-2580"},"institutions":[{"id":"https://openalex.org/I4210123185","display_name":"Zhejiang Lab","ror":"https://ror.org/02m2h7991","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210123185"]},{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Ting-Jun Hou","raw_affiliation_strings":["Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, Zhejiang, People's Republic of China. tingjunhou@zju.edu.cn","Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, Zhejiang, People's Republic of China"],"affiliations":[{"raw_affiliation_string":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, Zhejiang, People's Republic of China. tingjunhou@zju.edu.cn","institution_ids":["https://openalex.org/I4210123185","https://openalex.org/I76130692"]},{"raw_affiliation_string":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, Zhejiang, People's Republic of China","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5083809384","display_name":"Dongsheng Cao","orcid":"https://orcid.org/0000-0003-3604-3785"},"institutions":[{"id":"https://openalex.org/I139660479","display_name":"Central South University","ror":"https://ror.org/00f1zfq44","country_code":"CN","type":"education","lineage":["https://openalex.org/I139660479"]},{"id":"https://openalex.org/I141568987","display_name":"Hong Kong Baptist University","ror":"https://ror.org/0145fw131","country_code":"HK","type":"education","lineage":["https://openalex.org/I141568987"]},{"id":"https://openalex.org/I4210126592","display_name":"National Clinical Research","ror":"https://ror.org/03ddkvp86","country_code":"US","type":"facility","lineage":["https://openalex.org/I4210126592"]},{"id":"https://openalex.org/I4210159865","display_name":"Xiangya Hospital Central South University","ror":"https://ror.org/05c1yfj14","country_code":"CN","type":"healthcare","lineage":["https://openalex.org/I4210159865"]}],"countries":["CN","HK","US"],"is_corresponding":false,"raw_author_name":"Dong-Sheng Cao","raw_affiliation_strings":["Advancing Translational Medicine in Bone and Joint Diseases, School of Chinese Medicine, Hong Kong Baptist University, Hong Kong, SAR, People's Republic of China. oriental-cds@163.com","Department of Pharmacy, Xiangya Hospital, Central South University, Changsha, 410008, Hunan, People's Republic of China. oriental-cds@163.com","National Clinical Research Center for Geriatric Disorders, Xiangya Hospital, Central South University, Changsha, 410008, Hunan, People's Republic of China. oriental-cds@163.com","Xiangya School of Pharmaceutical Sciences, Central South University, Changsha, 410013, Hunan, People's Republic of China. oriental-cds@163.com","National Clinical Research Center for Geriatric Disorders, Xiangya Hospital, Central South University, Changsha, 410008, Hunan, People's Republic of China"],"affiliations":[{"raw_affiliation_string":"Advancing Translational Medicine in Bone and Joint Diseases, School of Chinese Medicine, Hong Kong Baptist University, Hong Kong, SAR, People's Republic of China. oriental-cds@163.com","institution_ids":["https://openalex.org/I141568987"]},{"raw_affiliation_string":"Department of Pharmacy, Xiangya Hospital, Central South University, Changsha, 410008, Hunan, People's Republic of China. oriental-cds@163.com","institution_ids":["https://openalex.org/I4210159865","https://openalex.org/I139660479"]},{"raw_affiliation_string":"National Clinical Research Center for Geriatric Disorders, Xiangya Hospital, Central South University, Changsha, 410008, Hunan, People's Republic of China. oriental-cds@163.com","institution_ids":["https://openalex.org/I4210126592","https://openalex.org/I139660479"]},{"raw_affiliation_string":"Xiangya School of Pharmaceutical Sciences, Central South University, Changsha, 410013, Hunan, People's Republic of China. oriental-cds@163.com","institution_ids":["https://openalex.org/I139660479"]},{"raw_affiliation_string":"National Clinical Research Center for Geriatric Disorders, Xiangya Hospital, Central South University, Changsha, 410008, Hunan, People's Republic of China","institution_ids":["https://openalex.org/I4210159865","https://openalex.org/I139660479"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":9,"corresponding_author_ids":["https://openalex.org/A5028525523"],"corresponding_institution_ids":["https://openalex.org/I4210123185","https://openalex.org/I76130692"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":5.2807,"has_fulltext":true,"cited_by_count":41,"citation_normalized_percentile":{"value":0.96152727,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":100},"biblio":{"volume":"14","issue":"1","first_page":"23","last_page":"23"},"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/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.9990000128746033,"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9959999918937683,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6954355835914612},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.6094517707824707},{"id":"https://openalex.org/keywords/cyp2c9","display_name":"CYP2C9","score":0.5860424041748047},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.5846570134162903},{"id":"https://openalex.org/keywords/cyp2c19","display_name":"CYP2C19","score":0.4927971661090851},{"id":"https://openalex.org/keywords/cyp2d6","display_name":"CYP2D6","score":0.45356202125549316},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4397917687892914},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.4264732003211975},{"id":"https://openalex.org/keywords/cytochrome-p450","display_name":"Cytochrome P450","score":0.2601379156112671},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.22963541746139526},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.15663766860961914},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.13694360852241516}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6954355835914612},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.6094517707824707},{"id":"https://openalex.org/C3946865","wikidata":"https://www.wikidata.org/wiki/Q5014962","display_name":"CYP2C9","level":4,"score":0.5860424041748047},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5846570134162903},{"id":"https://openalex.org/C140840227","wikidata":"https://www.wikidata.org/wiki/Q3737532","display_name":"CYP2C19","level":4,"score":0.4927971661090851},{"id":"https://openalex.org/C33664856","wikidata":"https://www.wikidata.org/wiki/Q3271142","display_name":"CYP2D6","level":4,"score":0.45356202125549316},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4397917687892914},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.4264732003211975},{"id":"https://openalex.org/C526171541","wikidata":"https://www.wikidata.org/wiki/Q407693","display_name":"Cytochrome P450","level":3,"score":0.2601379156112671},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.22963541746139526},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.15663766860961914},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.13694360852241516},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C62231903","wikidata":"https://www.wikidata.org/wiki/Q1057","display_name":"Metabolism","level":2,"score":0.0},{"id":"https://openalex.org/C134018914","wikidata":"https://www.wikidata.org/wiki/Q162606","display_name":"Endocrinology","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/s13321-022-00602-x","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-022-00602-x","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-022-00602-x","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","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 Cheminformatics","raw_type":"journal-article"},{"id":"pmid:35428354","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/35428354","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 cheminformatics","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:9013037","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/9013037","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":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"J Cheminform","raw_type":"Text"},{"id":"pmh:oai:doaj.org/article:98709347552a4a3eb5953b566597cb22","is_oa":true,"landing_page_url":"https://doaj.org/article/98709347552a4a3eb5953b566597cb22","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 14, Iss 1, Pp 1-16 (2022)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1186/s13321-022-00602-x","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-022-00602-x","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-022-00602-x","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","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 Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1121271761","display_name":null,"funder_award_id":"Program","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G2087396116","display_name":null,"funder_award_id":"China","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G2802911279","display_name":null,"funder_award_id":"Young","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G3317480652","display_name":null,"funder_award_id":"Science","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G391238517","display_name":null,"funder_award_id":", and","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G4020255992","display_name":null,"funder_award_id":"Project","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G5280246696","display_name":null,"funder_award_id":"SDF19-0402-P02","funder_id":"https://openalex.org/F4320320955","funder_display_name":"Hong Kong Baptist University"},{"id":"https://openalex.org/G5939423041","display_name":null,"funder_award_id":"Technology","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G5994120800","display_name":null,"funder_award_id":"Natural","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G7068065911","display_name":null,"funder_award_id":"201414","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G7632230142","display_name":null,"funder_award_id":"22173118","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G8590540938","display_name":null,"funder_award_id":"2021YFF1201400","funder_id":"https://openalex.org/F4320335777","funder_display_name":"National Key Research and Development Program of China"},{"id":"https://openalex.org/G8955107213","display_name":null,"funder_award_id":"Major","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320320955","display_name":"Hong Kong Baptist University","ror":"https://ror.org/0145fw131"},{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320321514","display_name":"Central South University","ror":"https://ror.org/00f1zfq44"},{"id":"https://openalex.org/F4320335777","display_name":"National Key Research and Development Program of China","ror":null}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4223979191.pdf","grobid_xml":"https://content.openalex.org/works/W4223979191.grobid-xml"},"referenced_works_count":42,"referenced_works":["https://openalex.org/W138002119","https://openalex.org/W1018047830","https://openalex.org/W1924702765","https://openalex.org/W1969879564","https://openalex.org/W1977268757","https://openalex.org/W1988195734","https://openalex.org/W1992111631","https://openalex.org/W1994904603","https://openalex.org/W2002426978","https://openalex.org/W2005568709","https://openalex.org/W2011475216","https://openalex.org/W2013181441","https://openalex.org/W2024866535","https://openalex.org/W2024985940","https://openalex.org/W2035972738","https://openalex.org/W2040324575","https://openalex.org/W2060531713","https://openalex.org/W2068142305","https://openalex.org/W2079315759","https://openalex.org/W2085860988","https://openalex.org/W2089559915","https://openalex.org/W2097100227","https://openalex.org/W2100980426","https://openalex.org/W2106417713","https://openalex.org/W2113524447","https://openalex.org/W2138275182","https://openalex.org/W2140049079","https://openalex.org/W2165863045","https://openalex.org/W2170146596","https://openalex.org/W2195203261","https://openalex.org/W2214067381","https://openalex.org/W2232325453","https://openalex.org/W2232501282","https://openalex.org/W2305293558","https://openalex.org/W2519003307","https://openalex.org/W2591704587","https://openalex.org/W2802200505","https://openalex.org/W2803587386","https://openalex.org/W2997159096","https://openalex.org/W3138648392","https://openalex.org/W3152511703","https://openalex.org/W3175198724"],"related_works":["https://openalex.org/W2885961678","https://openalex.org/W2039860301","https://openalex.org/W2118451906","https://openalex.org/W3009539525","https://openalex.org/W2317874769","https://openalex.org/W3151824804","https://openalex.org/W1967079243","https://openalex.org/W2150274550","https://openalex.org/W75129300","https://openalex.org/W2233237202"],"abstract_inverted_index":{"Drug-drug":[0],"interaction":[1],"(DDI)":[2],"often":[3],"causes":[4],"serious":[5],"adverse":[6],"reactions":[7],"and":[8,14,33,40,54,58,70,82,102,104,113,144,162,172,188,193,208,218,244,255],"thus":[9],"results":[10],"in":[11,26,49,250],"inestimable":[12],"economic":[13],"social":[15],"loss.":[16],"Currently,":[17],"comprehensive":[18],"DDI":[19,148,167,233],"evaluation":[20],"has":[21],"become":[22],"a":[23,65,84,231,248],"major":[24],"challenge":[25],"pharmaceutical":[27],"research":[28],"due":[29],"to":[30,46,52,73,127,179,214],"the":[31,37,117,122,138,147,155,158,166,180,183,211,237,240,251],"time-consuming":[32],"costly":[34],"process":[35],"of":[36,43,68,86,108,119,134,150,165,239],"experimental":[38],"assessment":[39],"it":[41,176,245],"is":[42],"high":[44],"necessity":[45],"develop":[47],"effective":[48],"silico":[50],"methods":[51,99],"predict":[53,215],"evaluate":[55],"DDIs":[56,92],"accurately":[57],"efficiently.":[59],"In":[60,227],"this":[61],"study,":[62],"based":[63],"on":[64],"large":[66],"number":[67],"substrates":[69],"inhibitors":[71],"related":[72],"five":[74],"important":[75],"CYP450":[76,241],"isozymes":[77],"(CYP1A2,":[78],"CYP2C9,":[79],"CYP2C19,":[80],"CYP2D6":[81],"CYP3A4),":[83],"series":[85,133],"high-performance":[87],"predictive":[88,234],"models":[89,140,168],"for":[90,146,190],"metabolic":[91],"were":[93,141,169],"constructed":[94],"by":[95],"two":[96],"machine":[97],"learning":[98],"(random":[100],"forest":[101],"XGBoost)":[103],"4":[105],"different":[106],"types":[107],"descriptors":[109],"(MOE_2D,":[110],"CATS,":[111],"ECFP4":[112],"MACCS).":[114],"To":[115],"reduce":[116],"uncertainty":[118],"individual":[120],"models,":[121],"consensus":[123,139],"method":[124],"was":[125,177,186],"applied":[126,178,210],"yield":[128],"more":[129,142],"reliable":[130,143],"predictions.":[131],"A":[132],"evaluations":[135],"illustrated":[136],"that":[137],"robust":[145],"predictions":[149],"new":[151],"drug":[152,222,253],"combination.":[153],"For":[154],"internal":[156],"validation,":[157,195],"whole":[159],"prediction":[160],"accuracy":[161,185],"AUC":[163],"value":[164],"around":[170],"0.8":[171],"0.9,":[173],"respectively.":[174,196],"When":[175],"external":[181,194],"datasets,":[182],"model":[184,202,213,235],"0.793":[187],"0.795":[189],"multi-level":[191],"validation":[192],"Furthermore,":[197],"we":[198,229],"also":[199],"compared":[200],"our":[201],"with":[203,224],"some":[204],"recently":[205],"published":[206],"tools":[207],"then":[209],"final":[212],"FDA-approved":[216],"drugs":[217],"proposed":[219],"54,013":[220],"possible":[221],"pairs":[223],"potential":[225],"DDIs.":[226],"summary,":[228],"developed":[230],"powerful":[232],"from":[236],"perspective":[238],"enzyme":[242],"family":[243],"will":[246],"help":[247],"lot":[249],"future":[252],"development":[254],"clinical":[256],"pharmacy":[257],"research.":[258]},"counts_by_year":[{"year":2026,"cited_by_count":6},{"year":2025,"cited_by_count":13},{"year":2024,"cited_by_count":8},{"year":2023,"cited_by_count":12},{"year":2022,"cited_by_count":2}],"updated_date":"2026-04-15T08:11:43.952461","created_date":"2025-10-10T00:00:00"}