{"id":"https://openalex.org/W3012115394","doi":"https://doi.org/10.1021/acs.jmedchem.9b01895","title":"Revisiting Aldehyde Oxidase Mediated Metabolism in Drug-like Molecules: An Improved Computational Model","display_name":"Revisiting Aldehyde Oxidase Mediated Metabolism in Drug-like Molecules: An Improved Computational Model","publication_year":2020,"publication_date":"2020-03-19","ids":{"openalex":"https://openalex.org/W3012115394","doi":"https://doi.org/10.1021/acs.jmedchem.9b01895","mag":"3012115394","pmid":"https://pubmed.ncbi.nlm.nih.gov/32191458"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jmedchem.9b01895","doi":"https://doi.org/10.1021/acs.jmedchem.9b01895","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jmedchem.9b01895","pdf_url":null,"source":{"id":"https://openalex.org/S162030435","display_name":"Journal of Medicinal Chemistry","issn_l":"0022-2623","issn":["0022-2623","1520-4804"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-a","jufo-3","ki-jl-2","medline","norway-2","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Medicinal Chemistry","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"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/A5030978002","display_name":"Jihui Zhao","orcid":"https://orcid.org/0000-0001-7128-5275","observed_orcids":["https://orcid.org/0000-0001-7128-5275"]},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]},{"id":"https://openalex.org/I4210165038","display_name":"University of Chinese Academy of Sciences","ror":"https://ror.org/05qbk4x57","country_code":"CN","type":"education","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210165038"]},{"id":"https://openalex.org/I4391767758","display_name":"State Key Laboratory of Drug Research","ror":"https://ror.org/058t7w767","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820","https://openalex.org/I4391767758"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jihui Zhao","raw_affiliation_strings":["State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zhi Road, Shanghai 201203, China","University of Chinese Academy of Sciences, No.19(A) Yuquan Road, Shijingshan District, Beijing 100049, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zhi Road, Shanghai 201203, China","institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210112820","https://openalex.org/I4391767758"]},{"raw_affiliation_string":"University of Chinese Academy of Sciences, No.19(A) Yuquan Road, Shijingshan District, Beijing 100049, China","institution_ids":["https://openalex.org/I4210165038"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Rongrong Cui","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I131434179","display_name":"Nanjing University of Chinese Medicine","ror":"https://ror.org/04523zj19","country_code":"CN","type":"education","lineage":["https://openalex.org/I131434179"]},{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]},{"id":"https://openalex.org/I4391767758","display_name":"State Key Laboratory of Drug Research","ror":"https://ror.org/058t7w767","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820","https://openalex.org/I4391767758"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Rongrong Cui","raw_affiliation_strings":["College of Pharmacy, Nanjing University of Chinese Medicine, 138 Xianlin Avenue, Qixia District, Nanjing 210023, China","State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zhi Road, Shanghai 201203, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmacy, Nanjing University of Chinese Medicine, 138 Xianlin Avenue, Qixia District, Nanjing 210023, China","institution_ids":["https://openalex.org/I131434179"]},{"raw_affiliation_string":"State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zhi Road, Shanghai 201203, China","institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210112820","https://openalex.org/I4391767758"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101469814","display_name":"Lihao Wang","orcid":"https://orcid.org/0009-0003-1311-4023","observed_orcids":["https://orcid.org/0009-0003-1311-4023"]},"institutions":[{"id":"https://openalex.org/I114027177","display_name":"University of North Carolina at Chapel Hill","ror":"https://ror.org/0130frc33","country_code":"US","type":"education","lineage":["https://openalex.org/I114027177"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Lihao Wang","raw_affiliation_strings":["Gillings School of Public Health, University of North Carolina at Chapel Hill, 135 Dauer Drive, Chapel Hill, North Carolina 27599, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Gillings School of Public Health, University of North Carolina at Chapel Hill, 135 Dauer Drive, Chapel Hill, North Carolina 27599, United States","institution_ids":["https://openalex.org/I114027177"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5011705308","display_name":"Yingjia Chen","orcid":"https://orcid.org/0009-0004-9737-2392","observed_orcids":["https://orcid.org/0009-0004-9737-2392"]},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]},{"id":"https://openalex.org/I4391767758","display_name":"State Key Laboratory of Drug Research","ror":"https://ror.org/058t7w767","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820","https://openalex.org/I4391767758"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yingjia Chen","raw_affiliation_strings":["State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zhi Road, Shanghai 201203, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zhi Road, Shanghai 201203, China","institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210112820","https://openalex.org/I4391767758"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018206556","display_name":"Zunyun Fu","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I131434179","display_name":"Nanjing University of Chinese Medicine","ror":"https://ror.org/04523zj19","country_code":"CN","type":"education","lineage":["https://openalex.org/I131434179"]},{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]},{"id":"https://openalex.org/I4391767758","display_name":"State Key Laboratory of Drug Research","ror":"https://ror.org/058t7w767","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820","https://openalex.org/I4391767758"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zunyun Fu","raw_affiliation_strings":["College of Pharmacy, Nanjing University of Chinese Medicine, 138 Xianlin Avenue, Qixia District, Nanjing 210023, China","State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zhi Road, Shanghai 201203, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmacy, Nanjing University of Chinese Medicine, 138 Xianlin Avenue, Qixia District, Nanjing 210023, China","institution_ids":["https://openalex.org/I131434179"]},{"raw_affiliation_string":"State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zhi Road, Shanghai 201203, China","institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210112820","https://openalex.org/I4391767758"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013173865","display_name":"Xiaoyu Ding","orcid":"https://orcid.org/0000-0002-7502-4782","observed_orcids":["https://orcid.org/0000-0002-7502-4782"]},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]},{"id":"https://openalex.org/I4391767758","display_name":"State Key Laboratory of Drug Research","ror":"https://ror.org/058t7w767","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820","https://openalex.org/I4391767758"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiaoyu Ding","raw_affiliation_strings":["State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zhi Road, Shanghai 201203, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zhi Road, Shanghai 201203, China","institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210112820","https://openalex.org/I4391767758"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101432698","display_name":"Chen Cui","orcid":"https://orcid.org/0000-0003-2932-6613","observed_orcids":["https://orcid.org/0000-0003-2932-6613"]},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]},{"id":"https://openalex.org/I4391767758","display_name":"State Key Laboratory of Drug Research","ror":"https://ror.org/058t7w767","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820","https://openalex.org/I4391767758"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Chen Cui","raw_affiliation_strings":["State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zhi Road, Shanghai 201203, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zhi Road, Shanghai 201203, China","institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210112820","https://openalex.org/I4391767758"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102260692","display_name":"Tianbiao Yang","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]},{"id":"https://openalex.org/I4391767758","display_name":"State Key Laboratory of Drug Research","ror":"https://ror.org/058t7w767","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820","https://openalex.org/I4391767758"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Tianbiao Yang","raw_affiliation_strings":["State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zhi Road, Shanghai 201203, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zhi Road, Shanghai 201203, China","institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210112820","https://openalex.org/I4391767758"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046574920","display_name":"Xutong Li","orcid":"https://orcid.org/0000-0001-9547-0643","observed_orcids":["https://orcid.org/0000-0001-9547-0643"]},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]},{"id":"https://openalex.org/I4391767758","display_name":"State Key Laboratory of Drug Research","ror":"https://ror.org/058t7w767","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820","https://openalex.org/I4391767758"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xutong Li","raw_affiliation_strings":["State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zhi Road, Shanghai 201203, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zhi Road, Shanghai 201203, China","institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210112820","https://openalex.org/I4391767758"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100979349","display_name":"Yuan Xu","orcid":"https://orcid.org/0009-0000-2246-2714","observed_orcids":["https://orcid.org/0009-0000-2246-2714"]},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Yuan Xu","raw_affiliation_strings":["Shanghai EnnovaBio Pharmaceuticals Co., Ltd., Room 404, Building 2, Lane 720, Cailun Road, Pudong New Area, Shanghai 200120, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Shanghai EnnovaBio Pharmaceuticals Co., Ltd., Room 404, Building 2, Lane 720, Cailun Road, Pudong New Area, Shanghai 200120, China","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5105978526","display_name":"Kaixian Chen","orcid":"https://orcid.org/0000-0001-9497-0689","observed_orcids":["https://orcid.org/0000-0001-9497-0689"]},"institutions":[{"id":"https://openalex.org/I131434179","display_name":"Nanjing University of Chinese Medicine","ror":"https://ror.org/04523zj19","country_code":"CN","type":"education","lineage":["https://openalex.org/I131434179"]},{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I30809798","display_name":"ShanghaiTech University","ror":"https://ror.org/030bhh786","country_code":"CN","type":"education","lineage":["https://openalex.org/I30809798"]},{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]},{"id":"https://openalex.org/I4391767758","display_name":"State Key Laboratory of Drug Research","ror":"https://ror.org/058t7w767","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820","https://openalex.org/I4391767758"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Kaixian Chen","raw_affiliation_strings":["College of Pharmacy, Nanjing University of Chinese Medicine, 138 Xianlin Avenue, Qixia District, Nanjing 210023, China","Shanghai Institute for Advanced Immunochemical Studies, and School of Life Science and Technology, ShanghaiTech University, Shanghai 200031, China","State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zhi Road, Shanghai 201203, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmacy, Nanjing University of Chinese Medicine, 138 Xianlin Avenue, Qixia District, Nanjing 210023, China","institution_ids":["https://openalex.org/I131434179"]},{"raw_affiliation_string":"Shanghai Institute for Advanced Immunochemical Studies, and School of Life Science and Technology, ShanghaiTech University, Shanghai 200031, China","institution_ids":["https://openalex.org/I30809798"]},{"raw_affiliation_string":"State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zhi Road, Shanghai 201203, China","institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210112820","https://openalex.org/I4391767758"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5113516187","display_name":"Xiaomin Luo","orcid":"https://orcid.org/0000-0003-0426-3417","observed_orcids":["https://orcid.org/0000-0003-0426-3417"]},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]},{"id":"https://openalex.org/I4391767758","display_name":"State Key Laboratory of Drug Research","ror":"https://ror.org/058t7w767","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820","https://openalex.org/I4391767758"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiaomin Luo","raw_affiliation_strings":["State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zhi Road, Shanghai 201203, China"],"raw_orcid":"https://orcid.org/0000-0003-0426-3417","affiliations":[{"raw_affiliation_string":"State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zhi Road, Shanghai 201203, China","institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210112820","https://openalex.org/I4391767758"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001392142","display_name":"Hualiang Jiang","orcid":"https://orcid.org/0000-0003-0656-6315","observed_orcids":["https://orcid.org/0000-0003-0656-6315"]},"institutions":[{"id":"https://openalex.org/I131434179","display_name":"Nanjing University of Chinese Medicine","ror":"https://ror.org/04523zj19","country_code":"CN","type":"education","lineage":["https://openalex.org/I131434179"]},{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I30809798","display_name":"ShanghaiTech University","ror":"https://ror.org/030bhh786","country_code":"CN","type":"education","lineage":["https://openalex.org/I30809798"]},{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]},{"id":"https://openalex.org/I4391767758","display_name":"State Key Laboratory of Drug Research","ror":"https://ror.org/058t7w767","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820","https://openalex.org/I4391767758"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Hualiang Jiang","raw_affiliation_strings":["College of Pharmacy, Nanjing University of Chinese Medicine, 138 Xianlin Avenue, Qixia District, Nanjing 210023, China","Shanghai Institute for Advanced Immunochemical Studies, and School of Life Science and Technology, ShanghaiTech University, Shanghai 200031, China","State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zhi Road, Shanghai 201203, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmacy, Nanjing University of Chinese Medicine, 138 Xianlin Avenue, Qixia District, Nanjing 210023, China","institution_ids":["https://openalex.org/I131434179"]},{"raw_affiliation_string":"Shanghai Institute for Advanced Immunochemical Studies, and School of Life Science and Technology, ShanghaiTech University, Shanghai 200031, China","institution_ids":["https://openalex.org/I30809798"]},{"raw_affiliation_string":"State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zhi Road, Shanghai 201203, China","institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210112820","https://openalex.org/I4391767758"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5075749706","display_name":"Mingyue Zheng","orcid":"https://orcid.org/0000-0002-3323-3092","observed_orcids":["https://orcid.org/0000-0002-3323-3092"]},"institutions":[{"id":"https://openalex.org/I19820366","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35","country_code":"CN","type":"government","lineage":["https://openalex.org/I19820366"]},{"id":"https://openalex.org/I4210112820","display_name":"Shanghai Institute of Materia Medica","ror":"https://ror.org/022syn853","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820"]},{"id":"https://openalex.org/I4210165038","display_name":"University of Chinese Academy of Sciences","ror":"https://ror.org/05qbk4x57","country_code":"CN","type":"education","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210165038"]},{"id":"https://openalex.org/I4391767758","display_name":"State Key Laboratory of Drug Research","ror":"https://ror.org/058t7w767","country_code":"CN","type":"facility","lineage":["https://openalex.org/I19820366","https://openalex.org/I4210112820","https://openalex.org/I4391767758"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Mingyue Zheng","raw_affiliation_strings":["State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zhi Road, Shanghai 201203, China","University of Chinese Academy of Sciences, No.19(A) Yuquan Road, Shijingshan District, Beijing 100049, China"],"raw_orcid":"https://orcid.org/0000-0002-3323-3092","affiliations":[{"raw_affiliation_string":"State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, 555 Zu Chong Zhi Road, Shanghai 201203, China","institution_ids":["https://openalex.org/I19820366","https://openalex.org/I4210112820","https://openalex.org/I4391767758"]},{"raw_affiliation_string":"University of Chinese Academy of Sciences, No.19(A) Yuquan Road, Shijingshan District, Beijing 100049, China","institution_ids":["https://openalex.org/I4210165038"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5001392142","https://openalex.org/A5075749706"],"corresponding_institution_ids":["https://openalex.org/I131434179","https://openalex.org/I19820366","https://openalex.org/I30809798","https://openalex.org/I4210112820","https://openalex.org/I4210165038","https://openalex.org/I4391767758"],"apc_list":{"value":5000,"currency":"USD","value_usd":5000},"apc_paid":null,"fwci":0.6346,"has_fulltext":false,"cited_by_count":14,"citation_normalized_percentile":{"value":0.65764265,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":98},"biblio":{"volume":"63","issue":"12","first_page":"6523","last_page":"6537"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.7792999744415283,"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":0.7792999744415283,"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":0.21220000088214874,"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/T12254","display_name":"Machine Learning in Bioinformatics","score":0.0005000000237487257,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/aldehyde-oxidase","display_name":"aldehyde oxidase","score":0.9990000128746033},{"id":"https://openalex.org/keywords/drug-metabolism-prediction","display_name":"drug metabolism prediction","score":0.7260000109672546},{"id":"https://openalex.org/keywords/computational-model","display_name":"computational model","score":0.45399999618530273},{"id":"https://openalex.org/keywords/epigenetic-drugs","display_name":"epigenetic drugs","score":0.675000011920929},{"id":"https://openalex.org/keywords/drug-likeness","display_name":"drug-likeness","score":0.7609999775886536},{"id":"https://openalex.org/keywords/phase-i-metabolism","display_name":"phase I metabolism","score":0.5849999785423279},{"id":"https://openalex.org/keywords/xenobiotic-metabolism","display_name":"xenobiotic metabolism","score":0.843999981880188}],"concepts":[{"id":"https://openalex.org/C2779840689","wikidata":"https://www.wikidata.org/wiki/Q409526","display_name":"Aldehyde oxidase","level":4,"score":0.7951434850692749},{"id":"https://openalex.org/C89311334","wikidata":"https://www.wikidata.org/wiki/Q1124842","display_name":"Drug metabolism","level":3,"score":0.7100472450256348},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.7029920220375061},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.5763950347900391},{"id":"https://openalex.org/C27881333","wikidata":"https://www.wikidata.org/wiki/Q864895","display_name":"Biotransformation","level":3,"score":0.576164960861206},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5092109441757202},{"id":"https://openalex.org/C62231903","wikidata":"https://www.wikidata.org/wiki/Q1057","display_name":"Metabolism","level":2,"score":0.5023722648620605},{"id":"https://openalex.org/C64903051","wikidata":"https://www.wikidata.org/wiki/Q2198549","display_name":"Drug development","level":3,"score":0.4897603988647461},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.48963791131973267},{"id":"https://openalex.org/C115448650","wikidata":"https://www.wikidata.org/wiki/Q409205","display_name":"Xenobiotic","level":3,"score":0.4755920171737671},{"id":"https://openalex.org/C41091548","wikidata":"https://www.wikidata.org/wiki/Q26939","display_name":"Epigenetics","level":3,"score":0.47220665216445923},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.41177690029144287},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.38629579544067383},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.30269134044647217},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.14917367696762085},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.13426747918128967},{"id":"https://openalex.org/C2778102346","wikidata":"https://www.wikidata.org/wiki/Q412509","display_name":"Xanthine oxidase","level":3,"score":0.0}],"mesh":[{"descriptor_ui":"D001711","descriptor_name":"Biotransformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008099","descriptor_name":"Liver","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D008099","descriptor_name":"Liver","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":true},{"descriptor_ui":"D008658","descriptor_name":"Inactivation, Metabolic","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":true},{"descriptor_ui":"D015262","descriptor_name":"Xenobiotics","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D042931","descriptor_name":"Aldehyde Oxidase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jmedchem.9b01895","doi":"https://doi.org/10.1021/acs.jmedchem.9b01895","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jmedchem.9b01895","pdf_url":null,"source":{"id":"https://openalex.org/S162030435","display_name":"Journal of Medicinal Chemistry","issn_l":"0022-2623","issn":["0022-2623","1520-4804"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-a","jufo-3","ki-jl-2","medline","norway-2","poland-200","russia-white-list-1","vabb-shw"],"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Medicinal Chemistry","raw_type":"journal-article"},{"id":"pmid:32191458","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/32191458","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,"listed_in":[],"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 medicinal chemistry","raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being","score":0.46810001134872437}],"study_designs":[],"awards":[{"id":"https://openalex.org/G2713561353","display_name":null,"funder_award_id":"XDA12050201","funder_id":"https://openalex.org/F4320321133","funder_display_name":"Chinese Academy of Sciences"},{"id":"https://openalex.org/G294673507","display_name":null,"funder_award_id":"81773634","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G3872239455","display_name":null,"funder_award_id":"2018ZX09711002","funder_id":"https://openalex.org/F4320334938","funder_display_name":"Department of Science and Technology for Social Development"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320321133","display_name":"Chinese Academy of Sciences","ror":"https://ror.org/034t30j35"},{"id":"https://openalex.org/F4320334938","display_name":"Department of Science and Technology for Social Development","ror":"https://ror.org/027s68j25"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":39,"referenced_works":["https://openalex.org/W44815768","https://openalex.org/W1489147212","https://openalex.org/W1782314725","https://openalex.org/W1966123926","https://openalex.org/W1985227921","https://openalex.org/W2023589339","https://openalex.org/W2037090671","https://openalex.org/W2046427323","https://openalex.org/W2048949364","https://openalex.org/W2058308089","https://openalex.org/W2065045012","https://openalex.org/W2093217911","https://openalex.org/W2114112097","https://openalex.org/W2115147225","https://openalex.org/W2115955554","https://openalex.org/W2118666253","https://openalex.org/W2119432174","https://openalex.org/W2120931971","https://openalex.org/W2122210511","https://openalex.org/W2137028606","https://openalex.org/W2156044670","https://openalex.org/W2233464627","https://openalex.org/W2315921289","https://openalex.org/W2317224907","https://openalex.org/W2318573979","https://openalex.org/W2470333426","https://openalex.org/W2501213466","https://openalex.org/W2586707126","https://openalex.org/W2593129097","https://openalex.org/W2604139305","https://openalex.org/W2607595092","https://openalex.org/W2743704345","https://openalex.org/W2751264125","https://openalex.org/W2771257540","https://openalex.org/W2796070144","https://openalex.org/W2803587386","https://openalex.org/W2891135075","https://openalex.org/W2922204175","https://openalex.org/W2964358699"],"related_works":["https://openalex.org/W2593129097","https://openalex.org/W2771257540","https://openalex.org/W2064846828","https://openalex.org/W3166155422","https://openalex.org/W2579314253","https://openalex.org/W4327953229","https://openalex.org/W2975981486","https://openalex.org/W2947408200","https://openalex.org/W2964358699","https://openalex.org/W2802157552"],"abstract_inverted_index":{"Aldehyde":[0],"oxidase":[1],"(AOX)":[2],"is":[3,72],"a":[4,69,73,104],"drug":[5,108,140],"metabolizing":[6],"molybdo-flavoenzyme":[7],"that":[8],"has":[9],"gained":[10],"increasing":[11],"attention":[12],"because":[13],"of":[14,23,36,44,85,103,106,115,129],"contribution":[15],"to":[16,48,66,80,125],"the":[17,26,82,90,100,112,127,139],"biotransformation":[18],"in":[19,31,95,111],"phase":[20],"I":[21],"metabolism":[22,46],"xenobiotics.":[24],"Unfortunately,":[25],"intra-":[27],"and":[28,34,38,63,79,94,133,142],"interspecies":[29],"variations":[30],"AOX":[32,76],"activity":[33],"lack":[35],"reliable":[37],"predictive":[39],"animal":[40],"models":[41],"make":[42],"evaluation":[43],"AOX-catalyzed":[45],"prone":[47],"be":[49],"misleading.":[50],"In":[51,117],"this":[52,119],"study,":[53],"we":[54,88],"developed":[55],"an":[56,122],"improved":[57,123],"computational":[58,92],"model":[59],"integrating":[60],"both":[61],"atom-level":[62],"molecule-level":[64],"features":[65],"predict":[67],"whether":[68],"drug-like":[70],"molecule":[71],"potential":[74],"human":[75],"(hAOX)":[77],"substrate":[78],"identify":[81],"corresponding":[83],"sites":[84],"metabolism.":[86],"Additionally,":[87],"combined":[89],"proposed":[91],"strategy":[93,124],"vitro":[96],"experiments":[97],"for":[98,137],"evaluating":[99],"metabolic":[101],"property":[102],"series":[105],"epigenetic-related":[107],"candidates":[109],"still":[110],"early":[113],"stage":[114],"development.":[116],"summary,":[118],"study":[120],"provides":[121],"evaluate":[126],"liability":[128],"molecules":[130],"toward":[131],"hAOX":[132],"offers":[134],"useful":[135],"information":[136],"accelerating":[138],"design":[141],"optimization":[143],"stage.":[144]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":6},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":2}],"updated_date":"2026-11-04T10:54:05.112534","created_date":"2020-03-23T00:00:00"}
