{"id":"https://openalex.org/W4414625667","doi":"https://doi.org/10.1093/bib/bbaf506","title":"Advancing ADMET prediction through multiscale fragment-aware pretraining with MSformer-ADMET","display_name":"Advancing ADMET prediction through multiscale fragment-aware pretraining with MSformer-ADMET","publication_year":2025,"publication_date":"2025-08-31","ids":{"openalex":"https://openalex.org/W4414625667","doi":"https://doi.org/10.1093/bib/bbaf506","pmid":"https://pubmed.ncbi.nlm.nih.gov/41021261"},"language":"en","primary_location":{"id":"doi:10.1093/bib/bbaf506","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bib/bbaf506","pdf_url":"https://academic.oup.com/bib/article-pdf/26/5/bbaf506/64427490/bbaf506.pdf","source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Briefings in Bioinformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://academic.oup.com/bib/article-pdf/26/5/bbaf506/64427490/bbaf506.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"Huihui Liu","orcid":"https://orcid.org/0009-0003-7421-3316"},"institutions":[{"id":"https://openalex.org/I4210114506","display_name":"Ministry of Education","ror":"https://ror.org/01p262204","country_code":"KR","type":"government","lineage":["https://openalex.org/I2801339556","https://openalex.org/I4210114506"]},{"id":"https://openalex.org/I4210144367","display_name":"Zhejiang Pharmaceutical College","ror":"https://ror.org/04s9pf004","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210144367"]},{"id":"https://openalex.org/I55712492","display_name":"Zhejiang University of Technology","ror":"https://ror.org/02djqfd08","country_code":"CN","type":"education","lineage":["https://openalex.org/I55712492"]},{"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","KR"],"is_corresponding":true,"raw_author_name":"Huihui Liu","raw_affiliation_strings":["College of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","Department of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","State Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","Zhejiang Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","Department of Pharmaceutical Sciences, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, China"],"raw_orcid":"https://orcid.org/0009-0003-7421-3316","affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","institution_ids":["https://openalex.org/I76130692","https://openalex.org/I55712492","https://openalex.org/I4210144367"]},{"raw_affiliation_string":"Department of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","institution_ids":["https://openalex.org/I76130692"]},{"raw_affiliation_string":"State Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","institution_ids":["https://openalex.org/I4210114506"]},{"raw_affiliation_string":"Zhejiang Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","institution_ids":["https://openalex.org/I4210114506"]},{"raw_affiliation_string":"Department of Pharmaceutical Sciences, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, China","institution_ids":["https://openalex.org/I4210144367"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5104104996","display_name":"Bingjie Zhu","orcid":null},"institutions":[{"id":"https://openalex.org/I4210114506","display_name":"Ministry of Education","ror":"https://ror.org/01p262204","country_code":"KR","type":"government","lineage":["https://openalex.org/I2801339556","https://openalex.org/I4210114506"]},{"id":"https://openalex.org/I4210144367","display_name":"Zhejiang Pharmaceutical College","ror":"https://ror.org/04s9pf004","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210144367"]},{"id":"https://openalex.org/I55712492","display_name":"Zhejiang University of Technology","ror":"https://ror.org/02djqfd08","country_code":"CN","type":"education","lineage":["https://openalex.org/I55712492"]},{"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","KR"],"is_corresponding":false,"raw_author_name":"Bingjie Zhu","raw_affiliation_strings":["College of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","Department of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","State Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","Zhejiang Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","Department of Pharmaceutical Sciences, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","institution_ids":["https://openalex.org/I76130692","https://openalex.org/I55712492","https://openalex.org/I4210144367"]},{"raw_affiliation_string":"Department of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","institution_ids":["https://openalex.org/I76130692"]},{"raw_affiliation_string":"State Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","institution_ids":["https://openalex.org/I4210114506"]},{"raw_affiliation_string":"Zhejiang Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","institution_ids":["https://openalex.org/I4210114506"]},{"raw_affiliation_string":"Department of Pharmaceutical Sciences, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, China","institution_ids":["https://openalex.org/I4210144367"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101340684","display_name":"Shuyang Nie","orcid":null},"institutions":[{"id":"https://openalex.org/I4210144367","display_name":"Zhejiang Pharmaceutical College","ror":"https://ror.org/04s9pf004","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210144367"]},{"id":"https://openalex.org/I55712492","display_name":"Zhejiang University of Technology","ror":"https://ror.org/02djqfd08","country_code":"CN","type":"education","lineage":["https://openalex.org/I55712492"]},{"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":false,"raw_author_name":"Shuyang Nie","raw_affiliation_strings":["College of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","Department of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","Department of Pharmaceutical Sciences, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","institution_ids":["https://openalex.org/I76130692","https://openalex.org/I55712492","https://openalex.org/I4210144367"]},{"raw_affiliation_string":"Department of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","institution_ids":["https://openalex.org/I76130692"]},{"raw_affiliation_string":"Department of Pharmaceutical Sciences, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, China","institution_ids":["https://openalex.org/I4210144367"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100327741","display_name":"Haoran Li","orcid":"https://orcid.org/0000-0003-0474-3533"},"institutions":[{"id":"https://openalex.org/I4210114506","display_name":"Ministry of Education","ror":"https://ror.org/01p262204","country_code":"KR","type":"government","lineage":["https://openalex.org/I2801339556","https://openalex.org/I4210114506"]},{"id":"https://openalex.org/I4210144367","display_name":"Zhejiang Pharmaceutical College","ror":"https://ror.org/04s9pf004","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210144367"]},{"id":"https://openalex.org/I55712492","display_name":"Zhejiang University of Technology","ror":"https://ror.org/02djqfd08","country_code":"CN","type":"education","lineage":["https://openalex.org/I55712492"]},{"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","KR"],"is_corresponding":false,"raw_author_name":"Haoran Li","raw_affiliation_strings":["College of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","Department of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","State Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","Zhejiang Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","Department of Pharmaceutical Sciences, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","institution_ids":["https://openalex.org/I76130692","https://openalex.org/I55712492","https://openalex.org/I4210144367"]},{"raw_affiliation_string":"Department of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","institution_ids":["https://openalex.org/I76130692"]},{"raw_affiliation_string":"State Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","institution_ids":["https://openalex.org/I4210114506"]},{"raw_affiliation_string":"Zhejiang Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","institution_ids":["https://openalex.org/I4210114506"]},{"raw_affiliation_string":"Department of Pharmaceutical Sciences, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, China","institution_ids":["https://openalex.org/I4210144367"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081304188","display_name":"Yugang Lin","orcid":null},"institutions":[{"id":"https://openalex.org/I4210119757","display_name":"Jinhua Academy of Agricultural Sciences","ror":"https://ror.org/02n6fv369","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210119757"]},{"id":"https://openalex.org/I4210144367","display_name":"Zhejiang Pharmaceutical College","ror":"https://ror.org/04s9pf004","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210144367"]},{"id":"https://openalex.org/I4210162045","display_name":"Jinhua Central Hospital","ror":"https://ror.org/04z13ha89","country_code":"CN","type":"healthcare","lineage":["https://openalex.org/I4210162045"]},{"id":"https://openalex.org/I55712492","display_name":"Zhejiang University of Technology","ror":"https://ror.org/02djqfd08","country_code":"CN","type":"education","lineage":["https://openalex.org/I55712492"]},{"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":false,"raw_author_name":"Yugang Lin","raw_affiliation_strings":["College of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","Department of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","Department of Pharmacy, Affiliated Jinhua Hospital, Zhejiang University School of Medicine , Jinhua, 321000 ,","Department of Pharmaceutical Sciences, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","institution_ids":["https://openalex.org/I76130692","https://openalex.org/I55712492","https://openalex.org/I4210144367"]},{"raw_affiliation_string":"Department of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","institution_ids":["https://openalex.org/I76130692"]},{"raw_affiliation_string":"Department of Pharmacy, Affiliated Jinhua Hospital, Zhejiang University School of Medicine , Jinhua, 321000 ,","institution_ids":["https://openalex.org/I4210162045","https://openalex.org/I4210119757"]},{"raw_affiliation_string":"Department of Pharmaceutical Sciences, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, China","institution_ids":["https://openalex.org/I4210144367"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101874980","display_name":"Tianyi Ma","orcid":"https://orcid.org/0000-0001-5132-3756"},"institutions":[{"id":"https://openalex.org/I4210114506","display_name":"Ministry of Education","ror":"https://ror.org/01p262204","country_code":"KR","type":"government","lineage":["https://openalex.org/I2801339556","https://openalex.org/I4210114506"]},{"id":"https://openalex.org/I4210144367","display_name":"Zhejiang Pharmaceutical College","ror":"https://ror.org/04s9pf004","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210144367"]},{"id":"https://openalex.org/I55712492","display_name":"Zhejiang University of Technology","ror":"https://ror.org/02djqfd08","country_code":"CN","type":"education","lineage":["https://openalex.org/I55712492"]},{"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","KR"],"is_corresponding":false,"raw_author_name":"Tianyi Ma","raw_affiliation_strings":["College of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","Department of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","State Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","Zhejiang Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","Department of Pharmaceutical Sciences, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","institution_ids":["https://openalex.org/I76130692","https://openalex.org/I55712492","https://openalex.org/I4210144367"]},{"raw_affiliation_string":"Department of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","institution_ids":["https://openalex.org/I76130692"]},{"raw_affiliation_string":"State Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","institution_ids":["https://openalex.org/I4210114506"]},{"raw_affiliation_string":"Zhejiang Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","institution_ids":["https://openalex.org/I4210114506"]},{"raw_affiliation_string":"Department of Pharmaceutical Sciences, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, China","institution_ids":["https://openalex.org/I4210144367"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5074240680","display_name":"Xin Shao","orcid":"https://orcid.org/0000-0002-1928-3878"},"institutions":[{"id":"https://openalex.org/I4210114506","display_name":"Ministry of Education","ror":"https://ror.org/01p262204","country_code":"KR","type":"government","lineage":["https://openalex.org/I2801339556","https://openalex.org/I4210114506"]},{"id":"https://openalex.org/I4210144367","display_name":"Zhejiang Pharmaceutical College","ror":"https://ror.org/04s9pf004","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210144367"]},{"id":"https://openalex.org/I55712492","display_name":"Zhejiang University of Technology","ror":"https://ror.org/02djqfd08","country_code":"CN","type":"education","lineage":["https://openalex.org/I55712492"]},{"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","KR"],"is_corresponding":false,"raw_author_name":"Xin Shao","raw_affiliation_strings":["College of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","Department of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","State Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","Zhejiang Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","Department of Pharmaceutical Sciences, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, China"],"raw_orcid":"https://orcid.org/0000-0002-1928-3878","affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","institution_ids":["https://openalex.org/I76130692","https://openalex.org/I55712492","https://openalex.org/I4210144367"]},{"raw_affiliation_string":"Department of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","institution_ids":["https://openalex.org/I76130692"]},{"raw_affiliation_string":"State Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","institution_ids":["https://openalex.org/I4210114506"]},{"raw_affiliation_string":"Zhejiang Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","institution_ids":["https://openalex.org/I4210114506"]},{"raw_affiliation_string":"Department of Pharmaceutical Sciences, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, China","institution_ids":["https://openalex.org/I4210144367"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088644227","display_name":"Chen Qian","orcid":"https://orcid.org/0009-0004-8938-1301"},"institutions":[{"id":"https://openalex.org/I114539943","display_name":"Zhejiang Chinese Medical University","ror":"https://ror.org/04epb4p87","country_code":"CN","type":"education","lineage":["https://openalex.org/I114539943"]},{"id":"https://openalex.org/I4210114506","display_name":"Ministry of Education","ror":"https://ror.org/01p262204","country_code":"KR","type":"government","lineage":["https://openalex.org/I2801339556","https://openalex.org/I4210114506"]},{"id":"https://openalex.org/I4210144367","display_name":"Zhejiang Pharmaceutical College","ror":"https://ror.org/04s9pf004","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210144367"]},{"id":"https://openalex.org/I55712492","display_name":"Zhejiang University of Technology","ror":"https://ror.org/02djqfd08","country_code":"CN","type":"education","lineage":["https://openalex.org/I55712492"]},{"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","KR"],"is_corresponding":false,"raw_author_name":"Qian Chen","raw_affiliation_strings":["College of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","Department of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","Hangzhou TCM Hospital Affiliated to Zhejiang Chinese Medical University , Hangzhou, 310007 ,","State Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","Zhejiang Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","Hangzhou TCM Hospital Affiliated to Zhejiang Chinese Medical University, Hangzhou, 310007, China","Department of Pharmaceutical Sciences, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","institution_ids":["https://openalex.org/I76130692","https://openalex.org/I55712492","https://openalex.org/I4210144367"]},{"raw_affiliation_string":"Department of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","institution_ids":["https://openalex.org/I76130692"]},{"raw_affiliation_string":"Hangzhou TCM Hospital Affiliated to Zhejiang Chinese Medical University , Hangzhou, 310007 ,","institution_ids":["https://openalex.org/I114539943"]},{"raw_affiliation_string":"State Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","institution_ids":["https://openalex.org/I4210114506"]},{"raw_affiliation_string":"Zhejiang Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","institution_ids":["https://openalex.org/I4210114506"]},{"raw_affiliation_string":"Hangzhou TCM Hospital Affiliated to Zhejiang Chinese Medical University, Hangzhou, 310007, China","institution_ids":["https://openalex.org/I114539943"]},{"raw_affiliation_string":"Department of Pharmaceutical Sciences, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, China","institution_ids":["https://openalex.org/I4210144367"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101693892","display_name":"Minjie Shen","orcid":"https://orcid.org/0009-0004-7364-2028"},"institutions":[{"id":"https://openalex.org/I4210114506","display_name":"Ministry of Education","ror":"https://ror.org/01p262204","country_code":"KR","type":"government","lineage":["https://openalex.org/I2801339556","https://openalex.org/I4210114506"]},{"id":"https://openalex.org/I4210144367","display_name":"Zhejiang Pharmaceutical College","ror":"https://ror.org/04s9pf004","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210144367"]},{"id":"https://openalex.org/I55712492","display_name":"Zhejiang University of Technology","ror":"https://ror.org/02djqfd08","country_code":"CN","type":"education","lineage":["https://openalex.org/I55712492"]},{"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","KR"],"is_corresponding":false,"raw_author_name":"Minjie Shen","raw_affiliation_strings":["College of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","Department of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","State Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","Zhejiang Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","Department of Pharmaceutical Sciences, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","institution_ids":["https://openalex.org/I76130692","https://openalex.org/I55712492","https://openalex.org/I4210144367"]},{"raw_affiliation_string":"Department of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","institution_ids":["https://openalex.org/I76130692"]},{"raw_affiliation_string":"State Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","institution_ids":["https://openalex.org/I4210114506"]},{"raw_affiliation_string":"Zhejiang Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","institution_ids":["https://openalex.org/I4210114506"]},{"raw_affiliation_string":"Department of Pharmaceutical Sciences, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, China","institution_ids":["https://openalex.org/I4210144367"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089702300","display_name":"Yanrong Zheng","orcid":"https://orcid.org/0000-0001-6253-9835"},"institutions":[{"id":"https://openalex.org/I114539943","display_name":"Zhejiang Chinese Medical University","ror":"https://ror.org/04epb4p87","country_code":"CN","type":"education","lineage":["https://openalex.org/I114539943"]},{"id":"https://openalex.org/I4210144367","display_name":"Zhejiang Pharmaceutical College","ror":"https://ror.org/04s9pf004","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210144367"]},{"id":"https://openalex.org/I55712492","display_name":"Zhejiang University of Technology","ror":"https://ror.org/02djqfd08","country_code":"CN","type":"education","lineage":["https://openalex.org/I55712492"]},{"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":false,"raw_author_name":"Yanrong Zheng","raw_affiliation_strings":["College of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","Department of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","Zhejiang Collaborative Innovation Center for the Brain Diseases with Integrative Medicine, Zhejiang Key Laboratory of Neuropsychopharmacology, Zhejiang Chinese Medical University , Hangzhou, 310053 ,","Zhejiang Collaborative Innovation Center for the Brain Diseases with Integrative Medicine, Zhejiang Key Laboratory of Neuropsychopharmacology, Zhejiang Chinese Medical University, Hangzhou, 310053, China","Department of Pharmaceutical Sciences, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","institution_ids":["https://openalex.org/I76130692","https://openalex.org/I55712492","https://openalex.org/I4210144367"]},{"raw_affiliation_string":"Department of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","institution_ids":["https://openalex.org/I76130692"]},{"raw_affiliation_string":"Zhejiang Collaborative Innovation Center for the Brain Diseases with Integrative Medicine, Zhejiang Key Laboratory of Neuropsychopharmacology, Zhejiang Chinese Medical University , Hangzhou, 310053 ,","institution_ids":["https://openalex.org/I114539943"]},{"raw_affiliation_string":"Zhejiang Collaborative Innovation Center for the Brain Diseases with Integrative Medicine, Zhejiang Key Laboratory of Neuropsychopharmacology, Zhejiang Chinese Medical University, Hangzhou, 310053, China","institution_ids":["https://openalex.org/I114539943"]},{"raw_affiliation_string":"Department of Pharmaceutical Sciences, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, China","institution_ids":["https://openalex.org/I4210144367"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5060364374","display_name":"Xiaohui Fan","orcid":"https://orcid.org/0000-0002-6336-3007"},"institutions":[{"id":"https://openalex.org/I114539943","display_name":"Zhejiang Chinese Medical University","ror":"https://ror.org/04epb4p87","country_code":"CN","type":"education","lineage":["https://openalex.org/I114539943"]},{"id":"https://openalex.org/I4210114506","display_name":"Ministry of Education","ror":"https://ror.org/01p262204","country_code":"KR","type":"government","lineage":["https://openalex.org/I2801339556","https://openalex.org/I4210114506"]},{"id":"https://openalex.org/I4210144367","display_name":"Zhejiang Pharmaceutical College","ror":"https://ror.org/04s9pf004","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210144367"]},{"id":"https://openalex.org/I55712492","display_name":"Zhejiang University of Technology","ror":"https://ror.org/02djqfd08","country_code":"CN","type":"education","lineage":["https://openalex.org/I55712492"]},{"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","KR"],"is_corresponding":false,"raw_author_name":"Xiaohui Fan","raw_affiliation_strings":["College of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","Department of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","Hangzhou TCM Hospital Affiliated to Zhejiang Chinese Medical University , Hangzhou, 310007 ,","State Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","Zhejiang Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","Department of Pharmaceutical Sciences, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, China","Hangzhou TCM Hospital Affiliated to Zhejiang Chinese Medical University, Hangzhou, 310007, China"],"raw_orcid":"https://orcid.org/0000-0002-6336-3007","affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","institution_ids":["https://openalex.org/I76130692","https://openalex.org/I55712492","https://openalex.org/I4210144367"]},{"raw_affiliation_string":"Department of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","institution_ids":["https://openalex.org/I76130692"]},{"raw_affiliation_string":"Hangzhou TCM Hospital Affiliated to Zhejiang Chinese Medical University , Hangzhou, 310007 ,","institution_ids":["https://openalex.org/I114539943"]},{"raw_affiliation_string":"State Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","institution_ids":["https://openalex.org/I4210114506"]},{"raw_affiliation_string":"Zhejiang Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","institution_ids":["https://openalex.org/I4210114506"]},{"raw_affiliation_string":"Department of Pharmaceutical Sciences, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, 310058, China","institution_ids":["https://openalex.org/I4210144367"]},{"raw_affiliation_string":"Hangzhou TCM Hospital Affiliated to Zhejiang Chinese Medical University, Hangzhou, 310007, China","institution_ids":["https://openalex.org/I114539943"]}]},{"author_position":"last","author":{"id":null,"display_name":"Jie Liao","orcid":null},"institutions":[{"id":"https://openalex.org/I114539943","display_name":"Zhejiang Chinese Medical University","ror":"https://ror.org/04epb4p87","country_code":"CN","type":"education","lineage":["https://openalex.org/I114539943"]},{"id":"https://openalex.org/I4210114506","display_name":"Ministry of Education","ror":"https://ror.org/01p262204","country_code":"KR","type":"government","lineage":["https://openalex.org/I2801339556","https://openalex.org/I4210114506"]},{"id":"https://openalex.org/I4210144367","display_name":"Zhejiang Pharmaceutical College","ror":"https://ror.org/04s9pf004","country_code":"CN","type":"education","lineage":["https://openalex.org/I4210144367"]},{"id":"https://openalex.org/I55712492","display_name":"Zhejiang University of Technology","ror":"https://ror.org/02djqfd08","country_code":"CN","type":"education","lineage":["https://openalex.org/I55712492"]},{"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","KR"],"is_corresponding":false,"raw_author_name":"Jie Liao","raw_affiliation_strings":["College of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","Department of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","Hangzhou TCM Hospital Affiliated to Zhejiang Chinese Medical University , Hangzhou, 310007 ,","State Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","Zhejiang Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","institution_ids":["https://openalex.org/I76130692","https://openalex.org/I55712492","https://openalex.org/I4210144367"]},{"raw_affiliation_string":"Department of Pharmaceutical Sciences , , Zhejiang University, Hangzhou, 310058 ,","institution_ids":["https://openalex.org/I76130692"]},{"raw_affiliation_string":"Hangzhou TCM Hospital Affiliated to Zhejiang Chinese Medical University , Hangzhou, 310007 ,","institution_ids":["https://openalex.org/I114539943"]},{"raw_affiliation_string":"State Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","institution_ids":["https://openalex.org/I4210114506"]},{"raw_affiliation_string":"Zhejiang Key Laboratory of Chinese Medicine Modernization, Innovation Center of Yangtze River Delta, Zhejiang University , Jiaxing, 314100 ,","institution_ids":["https://openalex.org/I4210114506"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":12,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I4210114506","https://openalex.org/I4210144367","https://openalex.org/I55712492","https://openalex.org/I76130692"],"apc_list":{"value":4011,"currency":"USD","value_usd":4011},"apc_paid":{"value":4011,"currency":"USD","value_usd":4011},"fwci":1.5618,"has_fulltext":true,"cited_by_count":4,"citation_normalized_percentile":{"value":0.83531033,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":98,"max":99},"biblio":{"volume":"26","issue":"5","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9731000065803528,"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"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9731000065803528,"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"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9675999879837036,"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/T12254","display_name":"Machine Learning in Bioinformatics","score":0.9520999789237976,"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/interpretability","display_name":"Interpretability","score":0.9537000060081482},{"id":"https://openalex.org/keywords/identification","display_name":"Identification (biology)","score":0.5867000222206116},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.5354999899864197},{"id":"https://openalex.org/keywords/generalization","display_name":"Generalization","score":0.4634000062942505},{"id":"https://openalex.org/keywords/property","display_name":"Property (philosophy)","score":0.45080000162124634},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.4196000099182129},{"id":"https://openalex.org/keywords/key","display_name":"Key (lock)","score":0.38350000977516174}],"concepts":[{"id":"https://openalex.org/C2781067378","wikidata":"https://www.wikidata.org/wiki/Q17027399","display_name":"Interpretability","level":2,"score":0.9537000060081482},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7407000064849854},{"id":"https://openalex.org/C116834253","wikidata":"https://www.wikidata.org/wiki/Q2039217","display_name":"Identification (biology)","level":2,"score":0.5867000222206116},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.5354999899864197},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4970000088214874},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.490200012922287},{"id":"https://openalex.org/C177148314","wikidata":"https://www.wikidata.org/wiki/Q170084","display_name":"Generalization","level":2,"score":0.4634000062942505},{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.45080000162124634},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.4196000099182129},{"id":"https://openalex.org/C26517878","wikidata":"https://www.wikidata.org/wiki/Q228039","display_name":"Key (lock)","level":2,"score":0.38350000977516174},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.38199999928474426},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3603000044822693},{"id":"https://openalex.org/C64903051","wikidata":"https://www.wikidata.org/wiki/Q2198549","display_name":"Drug development","level":3,"score":0.30880001187324524},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3034999966621399},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.30309998989105225},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.3003000020980835},{"id":"https://openalex.org/C204323151","wikidata":"https://www.wikidata.org/wiki/Q905424","display_name":"Range (aeronautics)","level":2,"score":0.29100000858306885},{"id":"https://openalex.org/C51632099","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Training set","level":2,"score":0.28200000524520874}],"mesh":[{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010599","descriptor_name":"Pharmacokinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D010599","descriptor_name":"Pharmacokinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D010599","descriptor_name":"Pharmacokinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D010599","descriptor_name":"Pharmacokinetics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true}],"locations_count":4,"locations":[{"id":"doi:10.1093/bib/bbaf506","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bib/bbaf506","pdf_url":"https://academic.oup.com/bib/article-pdf/26/5/bbaf506/64427490/bbaf506.pdf","source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Briefings in Bioinformatics","raw_type":"journal-article"},{"id":"pmid:41021261","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41021261","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":"Briefings in bioinformatics","raw_type":null},{"id":"pmh:oai:europepmc.org:11288907","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/12478026","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"},{"id":"pmh:oai:pubmedcentral.nih.gov:12478026","is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC12478026/","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Brief Bioinform","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1093/bib/bbaf506","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bib/bbaf506","pdf_url":"https://academic.oup.com/bib/article-pdf/26/5/bbaf506/64427490/bbaf506.pdf","source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Briefings in Bioinformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G3477430146","display_name":null,"funder_award_id":"LD25H090002","funder_id":"https://openalex.org/F4320338464","funder_display_name":"Natural Science Foundation of Zhejiang Province"},{"id":"https://openalex.org/G849013552","display_name":null,"funder_award_id":"82204772","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320329860","display_name":"National Science and Technology Major Project","ror":null},{"id":"https://openalex.org/F4320338464","display_name":"Natural Science Foundation of Zhejiang Province","ror":"https://ror.org/01h0zpd94"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4414625667.pdf","grobid_xml":"https://content.openalex.org/works/W4414625667.grobid-xml"},"referenced_works_count":44,"referenced_works":["https://openalex.org/W1984940961","https://openalex.org/W1994964794","https://openalex.org/W2105303945","https://openalex.org/W2273267066","https://openalex.org/W2344408149","https://openalex.org/W2460727754","https://openalex.org/W2729684734","https://openalex.org/W3013954280","https://openalex.org/W3022612002","https://openalex.org/W3037826474","https://openalex.org/W3109916301","https://openalex.org/W3118695441","https://openalex.org/W3134810820","https://openalex.org/W3184519053","https://openalex.org/W3217613634","https://openalex.org/W4206055961","https://openalex.org/W4214868967","https://openalex.org/W4220982113","https://openalex.org/W4282934073","https://openalex.org/W4307645443","https://openalex.org/W4321614295","https://openalex.org/W4386148351","https://openalex.org/W4387035938","https://openalex.org/W4387078537","https://openalex.org/W4388845139","https://openalex.org/W4389143327","https://openalex.org/W4389463446","https://openalex.org/W4390035122","https://openalex.org/W4390221451","https://openalex.org/W4392021329","https://openalex.org/W4392817999","https://openalex.org/W4399433331","https://openalex.org/W4399528430","https://openalex.org/W4400362104","https://openalex.org/W4401214408","https://openalex.org/W4402327765","https://openalex.org/W4402693364","https://openalex.org/W4404079238","https://openalex.org/W4404167859","https://openalex.org/W4407173159","https://openalex.org/W4407395599","https://openalex.org/W4412201296","https://openalex.org/W4412530104","https://openalex.org/W4412725570"],"related_works":[],"abstract_inverted_index":{"Absorption,":[0],"distribution,":[1],"metabolism,":[2],"excretion,":[3],"and":[4,14,21,37,91,102,122,142,171,192,207,245],"toxicity":[5,143],"(ADMET)":[6],"properties":[7],"are":[8,218],"critical":[9],"determinants":[10],"of":[11,17,24,60,185,213],"the":[12,39,58,137,163,203,211,233],"pharmacokinetic":[13,141],"safety":[15],"profiles":[16],"drug":[18,40],"candidates.":[19],"Accurate":[20],"early-stage":[22],"prediction":[23],"ADMET":[25,127,186,250],"characteristics":[26],"is":[27,156,241],"essential":[28],"for":[29,126,249],"reducing":[30],"late-stage":[31],"attrition":[32],"rates,":[33],"lowering":[34],"development":[35],"costs,":[36],"accelerating":[38],"discovery":[41],"process.":[42],"Recent":[43],"advances":[44],"in":[45,52,69,115],"deep":[46],"learning":[47],"have":[48,119],"shown":[49],"great":[50],"promise":[51],"molecular":[53,70,84,104,152,222],"property":[54,128],"prediction,":[55],"especially":[56],"with":[57,221],"emergence":[59],"Transformer-based":[61],"architectures":[62],"that":[63,176,217,239],"can":[64],"effectively":[65],"model":[66,248],"long-range":[67],"dependencies":[68],"representations.":[71],"However,":[72],"most":[73],"existing":[74],"methods":[75],"rely":[76],"heavily":[77],"on":[78,158],"atom-level":[79],"encodings":[80],"(e.g.":[81],"smiles":[82],"or":[83],"graphs),":[85],"which":[86,112],"often":[87],"lack":[88],"structural":[89,215],"interpretability":[90,199,227],"generalization":[92],"across":[93,181],"heterogeneous":[94],"tasks.":[95],"Previously,":[96],"we":[97,196],"developed":[98],"a":[99,182,242],"de":[100],"novo":[101],"flexible":[103],"representation":[105,153],"framework":[106],"named":[107],"MSformer":[108],"(available":[109],"at":[110],"https://github.com/ZJUFanLab/MSformer),":[111],"demonstrated":[113],"success":[114],"bioactivity":[116],"prediction.":[117,129,251],"We":[118],"now":[120],"adapted":[121,131],"specialized":[123],"this":[124],"architecture":[125],"This":[130,224],"implementation,":[132],"designated":[133],"as":[134],"MSformer-ADMET,":[135],"extends":[136],"framework's":[138],"capabilities":[139],"to":[140,151],"endpoints":[144],"while":[145],"maintaining":[146],"its":[147],"flexible,":[148],"fragmentation-based":[149],"approach":[150],"learning.":[154],"MSformer-ADMET":[155,177,240],"fine-tuned":[157],"22":[159],"tasks":[160],"collected":[161],"from":[162],"Therapeutics":[164],"Data":[165],"Commons":[166],"(TDC),":[167],"covering":[168],"both":[169],"classification":[170],"regression":[172],"settings.":[173],"Results":[174],"demonstrate":[175,238],"achieves":[178],"superior":[179],"performance":[180],"wide":[183],"range":[184],"endpoints,":[187],"consistently":[188],"outperforming":[189],"conventional":[190],"smiles-based":[191],"graph-based":[193],"models.":[194],"Notably,":[195],"further":[197],"conducted":[198],"analyses":[200],"by":[201],"leveraging":[202],"model's":[204],"attention":[205],"distributions":[206],"fragment-to-atom":[208],"mappings,":[209],"allowing":[210],"identification":[212],"key":[214],"fragments":[216],"highly":[219,243],"associated":[220],"properties.":[223],"post":[225],"hoc":[226],"provides":[228],"more":[229],"transparent":[230],"insights":[231],"into":[232],"structure-property":[234],"relationship.":[235],"Collectively,":[236],"results":[237],"effective":[244],"broadly":[246],"applicable":[247]},"counts_by_year":[{"year":2026,"cited_by_count":4}],"updated_date":"2026-06-02T09:04:35.204637","created_date":"2025-10-10T00:00:00"}