{"id":"https://openalex.org/W4312209965","doi":"https://doi.org/10.1093/bib/bbac592","title":"Learning with uncertainty to accelerate the discovery of histone lysine-specific demethylase 1A (KDM1A/LSD1) inhibitors","display_name":"Learning with uncertainty to accelerate the discovery of histone lysine-specific demethylase 1A (KDM1A/LSD1) inhibitors","publication_year":2022,"publication_date":"2022-12-27","ids":{"openalex":"https://openalex.org/W4312209965","doi":"https://doi.org/10.1093/bib/bbac592","pmid":"https://pubmed.ncbi.nlm.nih.gov/36573494"},"language":"en","primary_location":{"id":"doi:10.1093/bib/bbac592","is_oa":false,"landing_page_url":"https://doi.org/10.1093/bib/bbac592","pdf_url":null,"source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"is_oa":false,"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":null,"license_id":null,"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":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5100391422","display_name":"Dong Wang","orcid":"https://orcid.org/0000-0001-7877-7440"},"institutions":[{"id":"https://openalex.org/I4210123185","display_name":"Zhejiang Lab","ror":"https://ror.org/02m2h7991","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210123185"]},{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Dong Wang","raw_affiliation_strings":["Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University , Hangzhou 310058, Zhejiang , China","State Key Lab of CAD&CG, Zhejiang University , Hangzhou 310058 Zhejiang , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University , Hangzhou 310058, Zhejiang , China","institution_ids":["https://openalex.org/I4210123185","https://openalex.org/I76130692"]},{"raw_affiliation_string":"State Key Lab of CAD&CG, Zhejiang University , Hangzhou 310058 Zhejiang , China","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102788910","display_name":"Zhenxing Wu","orcid":"https://orcid.org/0000-0002-1060-5957"},"institutions":[{"id":"https://openalex.org/I4210123185","display_name":"Zhejiang Lab","ror":"https://ror.org/02m2h7991","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210123185"]},{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhenxing Wu","raw_affiliation_strings":["Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University , Hangzhou 310058, Zhejiang , China","State Key Lab of CAD&CG, Zhejiang University , Hangzhou 310058 Zhejiang , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University , Hangzhou 310058, Zhejiang , China","institution_ids":["https://openalex.org/I4210123185","https://openalex.org/I76130692"]},{"raw_affiliation_string":"State Key Lab of CAD&CG, Zhejiang University , Hangzhou 310058 Zhejiang , China","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5066323913","display_name":"Chao Shen","orcid":"https://orcid.org/0000-0003-2783-5529"},"institutions":[{"id":"https://openalex.org/I4210123185","display_name":"Zhejiang Lab","ror":"https://ror.org/02m2h7991","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210123185"]},{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Chao Shen","raw_affiliation_strings":["CarbonSilicon AI Technology Co., Ltd , Hangzhou 310018, Zhejiang , China","Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University , Hangzhou 310058, Zhejiang , China","State Key Lab of CAD&CG, Zhejiang University , Hangzhou 310058 Zhejiang , China"],"raw_orcid":"https://orcid.org/0000-0003-2783-5529","affiliations":[{"raw_affiliation_string":"CarbonSilicon AI Technology Co., Ltd , Hangzhou 310018, Zhejiang , China","institution_ids":[]},{"raw_affiliation_string":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University , Hangzhou 310058, Zhejiang , China","institution_ids":["https://openalex.org/I4210123185","https://openalex.org/I76130692"]},{"raw_affiliation_string":"State Key Lab of CAD&CG, Zhejiang University , Hangzhou 310058 Zhejiang , China","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5050719401","display_name":"Lingjie Bao","orcid":null},"institutions":[{"id":"https://openalex.org/I4210123185","display_name":"Zhejiang Lab","ror":"https://ror.org/02m2h7991","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210123185"]},{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Lingjie Bao","raw_affiliation_strings":["Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University , Hangzhou 310058, Zhejiang , China","State Key Lab of CAD&CG, Zhejiang University , Hangzhou 310058 Zhejiang , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University , Hangzhou 310058, Zhejiang , China","institution_ids":["https://openalex.org/I4210123185","https://openalex.org/I76130692"]},{"raw_affiliation_string":"State Key Lab of CAD&CG, Zhejiang University , Hangzhou 310058 Zhejiang , China","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071538550","display_name":"Hao Luo","orcid":"https://orcid.org/0000-0002-6405-4011"},"institutions":[{"id":"https://openalex.org/I4210123185","display_name":"Zhejiang Lab","ror":"https://ror.org/02m2h7991","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210123185"]},{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hao Luo","raw_affiliation_strings":["Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University , Hangzhou 310058, Zhejiang , China","State Key Lab of CAD&CG, Zhejiang University , Hangzhou 310058 Zhejiang , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University , Hangzhou 310058, Zhejiang , China","institution_ids":["https://openalex.org/I4210123185","https://openalex.org/I76130692"]},{"raw_affiliation_string":"State Key Lab of CAD&CG, Zhejiang University , Hangzhou 310058 Zhejiang , China","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100407681","display_name":"Zhe Wang","orcid":"https://orcid.org/0000-0003-4102-1353"},"institutions":[{"id":"https://openalex.org/I4210123185","display_name":"Zhejiang Lab","ror":"https://ror.org/02m2h7991","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210123185"]},{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhe Wang","raw_affiliation_strings":["Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University , Hangzhou 310058, Zhejiang , China","State Key Lab of CAD&CG, Zhejiang University , Hangzhou 310058 Zhejiang , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University , Hangzhou 310058, Zhejiang , China","institution_ids":["https://openalex.org/I4210123185","https://openalex.org/I76130692"]},{"raw_affiliation_string":"State Key Lab of CAD&CG, Zhejiang University , Hangzhou 310058 Zhejiang , China","institution_ids":["https://openalex.org/I76130692"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5070647331","display_name":"Hucheng Yao","orcid":null},"institutions":[{"id":"https://openalex.org/I204823248","display_name":"Huazhong Agricultural University","ror":"https://ror.org/023b72294","country_code":"CN","type":"education","lineage":["https://openalex.org/I204823248"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hucheng Yao","raw_affiliation_strings":["State Key Laboratory of Agricultural Microbiology, Agricultural Bioinformatics Key Laboratory of Hubei Province, College of Informatics, Huazhong Agricultural University , Wuhan 430070 , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Agricultural Microbiology, Agricultural Bioinformatics Key Laboratory of Hubei Province, College of Informatics, Huazhong Agricultural University , Wuhan 430070 , China","institution_ids":["https://openalex.org/I204823248"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081833384","display_name":"Kong De","orcid":"https://orcid.org/0000-0003-0744-116X"},"institutions":[{"id":"https://openalex.org/I204823248","display_name":"Huazhong Agricultural University","ror":"https://ror.org/023b72294","country_code":"CN","type":"education","lineage":["https://openalex.org/I204823248"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"De-Xin Kong","raw_affiliation_strings":["State Key Laboratory of Agricultural Microbiology, Agricultural Bioinformatics Key Laboratory of Hubei Province, College of Informatics, Huazhong Agricultural University , Wuhan 430070 , China"],"raw_orcid":"https://orcid.org/0000-0003-0744-116X","affiliations":[{"raw_affiliation_string":"State Key Laboratory of Agricultural Microbiology, Agricultural Bioinformatics Key Laboratory of Hubei Province, College of Informatics, Huazhong Agricultural University , Wuhan 430070 , China","institution_ids":["https://openalex.org/I204823248"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5024637740","display_name":"Cheng Luo","orcid":"https://orcid.org/0000-0003-3864-8382"},"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"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Cheng Luo","raw_affiliation_strings":["The Center for Chemical Biology, Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences , Shanghai 201203 China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"The Center for Chemical Biology, Drug Discovery and Design Center, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences , Shanghai 201203 China","institution_ids":["https://openalex.org/I4210112820","https://openalex.org/I19820366"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5028525523","display_name":"Tingjun Hou","orcid":"https://orcid.org/0000-0001-7227-2580"},"institutions":[{"id":"https://openalex.org/I4210123185","display_name":"Zhejiang Lab","ror":"https://ror.org/02m2h7991","country_code":"CN","type":"facility","lineage":["https://openalex.org/I4210123185"]},{"id":"https://openalex.org/I76130692","display_name":"Zhejiang University","ror":"https://ror.org/00a2xv884","country_code":"CN","type":"education","lineage":["https://openalex.org/I76130692"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Tingjun Hou","raw_affiliation_strings":["Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University , Hangzhou 310058, Zhejiang , China","State Key Lab of CAD&CG, Zhejiang University , Hangzhou 310058 Zhejiang , China"],"raw_orcid":"https://orcid.org/0000-0001-7227-2580","affiliations":[{"raw_affiliation_string":"Innovation Institute for Artificial Intelligence in Medicine of Zhejiang University, College of Pharmaceutical Sciences, Zhejiang University , Hangzhou 310058, Zhejiang , China","institution_ids":["https://openalex.org/I4210123185","https://openalex.org/I76130692"]},{"raw_affiliation_string":"State Key Lab of CAD&CG, Zhejiang University , Hangzhou 310058 Zhejiang , China","institution_ids":["https://openalex.org/I76130692"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":10,"corresponding_author_ids":["https://openalex.org/A5024637740","https://openalex.org/A5028525523","https://openalex.org/A5081833384"],"corresponding_institution_ids":["https://openalex.org/I19820366","https://openalex.org/I204823248","https://openalex.org/I4210112820","https://openalex.org/I4210123185","https://openalex.org/I76130692"],"apc_list":{"value":4011,"currency":"USD","value_usd":4011},"apc_paid":null,"fwci":1.2177,"has_fulltext":false,"cited_by_count":9,"citation_normalized_percentile":{"value":0.82117561,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"24","issue":"1","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9945999979972839,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9945999979972839,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9914000034332275,"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/T10269","display_name":"Epigenetics and DNA Methylation","score":0.9901000261306763,"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/benchmarking","display_name":"Benchmarking","score":0.6907597780227661},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6275609731674194},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.5683035254478455},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.5670733451843262},{"id":"https://openalex.org/keywords/uncertainty-quantification","display_name":"Uncertainty quantification","score":0.5388462543487549},{"id":"https://openalex.org/keywords/false-positive-paradox","display_name":"False positive paradox","score":0.4911925494670868},{"id":"https://openalex.org/keywords/deep-learning","display_name":"Deep learning","score":0.45681580901145935},{"id":"https://openalex.org/keywords/predictive-power","display_name":"Predictive power","score":0.4256364703178406},{"id":"https://openalex.org/keywords/ranking","display_name":"Ranking (information retrieval)","score":0.41339111328125},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.35676437616348267}],"concepts":[{"id":"https://openalex.org/C86251818","wikidata":"https://www.wikidata.org/wiki/Q816754","display_name":"Benchmarking","level":2,"score":0.6907597780227661},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6275609731674194},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5683035254478455},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5670733451843262},{"id":"https://openalex.org/C32230216","wikidata":"https://www.wikidata.org/wiki/Q7882499","display_name":"Uncertainty quantification","level":2,"score":0.5388462543487549},{"id":"https://openalex.org/C64869954","wikidata":"https://www.wikidata.org/wiki/Q1859747","display_name":"False positive paradox","level":2,"score":0.4911925494670868},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.45681580901145935},{"id":"https://openalex.org/C2778136018","wikidata":"https://www.wikidata.org/wiki/Q10350689","display_name":"Predictive power","level":2,"score":0.4256364703178406},{"id":"https://openalex.org/C189430467","wikidata":"https://www.wikidata.org/wiki/Q7293293","display_name":"Ranking (information retrieval)","level":2,"score":0.41339111328125},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.35676437616348267},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C162853370","wikidata":"https://www.wikidata.org/wiki/Q39809","display_name":"Marketing","level":1,"score":0.0},{"id":"https://openalex.org/C144133560","wikidata":"https://www.wikidata.org/wiki/Q4830453","display_name":"Business","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D006657","descriptor_name":"Histones","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D006657","descriptor_name":"Histones","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D006657","descriptor_name":"Histones","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008239","descriptor_name":"Lysine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008239","descriptor_name":"Lysine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008239","descriptor_name":"Lysine","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012189","descriptor_name":"Retrospective Studies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012189","descriptor_name":"Retrospective Studies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012189","descriptor_name":"Retrospective Studies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D035501","descriptor_name":"Uncertainty","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D035501","descriptor_name":"Uncertainty","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D035501","descriptor_name":"Uncertainty","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056466","descriptor_name":"Histone Demethylases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D056466","descriptor_name":"Histone Demethylases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D056466","descriptor_name":"Histone Demethylases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1093/bib/bbac592","is_oa":false,"landing_page_url":"https://doi.org/10.1093/bib/bbac592","pdf_url":null,"source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"is_oa":false,"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Briefings in Bioinformatics","raw_type":"journal-article"},{"id":"pmid:36573494","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/36573494","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}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","score":0.75,"display_name":"Good health and well-being"}],"awards":[{"id":"https://openalex.org/G3982684753","display_name":null,"funder_award_id":"2021YFE0206400","funder_id":"https://openalex.org/F4320335777","funder_display_name":"National Key Research and Development Program of China"},{"id":"https://openalex.org/G7903508730","display_name":null,"funder_award_id":"22220102001","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/F4320335777","display_name":"National Key Research and Development Program of China","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":86,"referenced_works":["https://openalex.org/W1932198206","https://openalex.org/W1992156271","https://openalex.org/W1994249991","https://openalex.org/W2001459151","https://openalex.org/W2008732224","https://openalex.org/W2019712140","https://openalex.org/W2069931511","https://openalex.org/W2108114251","https://openalex.org/W2171585602","https://openalex.org/W2462906003","https://openalex.org/W2586345785","https://openalex.org/W2586674281","https://openalex.org/W2594183968","https://openalex.org/W2600383743","https://openalex.org/W2806547269","https://openalex.org/W2900090807","https://openalex.org/W2900415334","https://openalex.org/W2904422658","https://openalex.org/W2908449964","https://openalex.org/W2911789160","https://openalex.org/W2924065238","https://openalex.org/W2946891612","https://openalex.org/W2947423323","https://openalex.org/W2947811872","https://openalex.org/W2959623824","https://openalex.org/W2963238274","https://openalex.org/W2964113829","https://openalex.org/W2966357564","https://openalex.org/W2968734407","https://openalex.org/W2978707075","https://openalex.org/W2992586577","https://openalex.org/W2994718880","https://openalex.org/W3006537390","https://openalex.org/W3007309629","https://openalex.org/W3011252095","https://openalex.org/W3012035124","https://openalex.org/W3014339631","https://openalex.org/W3015572666","https://openalex.org/W3043426275","https://openalex.org/W3044724994","https://openalex.org/W3048079539","https://openalex.org/W3082217026","https://openalex.org/W3087037618","https://openalex.org/W3092563979","https://openalex.org/W3092737886","https://openalex.org/W3093687066","https://openalex.org/W3095883070","https://openalex.org/W3100019193","https://openalex.org/W3103092523","https://openalex.org/W3107587236","https://openalex.org/W3112474878","https://openalex.org/W3113009196","https://openalex.org/W3113447514","https://openalex.org/W3130922855","https://openalex.org/W3133264589","https://openalex.org/W3157265962","https://openalex.org/W3157427301","https://openalex.org/W3159598019","https://openalex.org/W3164716914","https://openalex.org/W3176385969","https://openalex.org/W3185456481","https://openalex.org/W3207969687","https://openalex.org/W3211394146","https://openalex.org/W3213984072","https://openalex.org/W4200139236","https://openalex.org/W4212766227","https://openalex.org/W4224220091","https://openalex.org/W4240082606","https://openalex.org/W4241119204","https://openalex.org/W4281673370","https://openalex.org/W4285723986","https://openalex.org/W4385245566","https://openalex.org/W6676576766","https://openalex.org/W6685112792","https://openalex.org/W6685350579","https://openalex.org/W6718836005","https://openalex.org/W6730042731","https://openalex.org/W6735443497","https://openalex.org/W6739901393","https://openalex.org/W6760545070","https://openalex.org/W6768698167","https://openalex.org/W6771860446","https://openalex.org/W6782455772","https://openalex.org/W6784614190","https://openalex.org/W6787845484","https://openalex.org/W6804049574"],"related_works":["https://openalex.org/W4380075502","https://openalex.org/W4223943233","https://openalex.org/W4312200629","https://openalex.org/W4360585206","https://openalex.org/W4364306694","https://openalex.org/W2806031239","https://openalex.org/W2765476116","https://openalex.org/W4380086463","https://openalex.org/W4225161397","https://openalex.org/W3014300295"],"abstract_inverted_index":{"Machine":[0],"learning":[1,5],"including":[2],"modern":[3],"deep":[4,31],"models":[6],"has":[7],"been":[8],"extensively":[9],"used":[10,50,149],"in":[11,67,183],"drug":[12],"design":[13],"and":[14,62,96,104,137],"screening.":[15,69],"However,":[16],"reliable":[17],"prediction":[18],"of":[19,42,64,79],"molecular":[20],"properties":[21],"is":[22,36],"still":[23],"challenging":[24],"when":[25,46],"exploring":[26],"out-of-domain":[27],"regimes,":[28],"even":[29],"for":[30,76],"neural":[32],"networks.":[33],"Therefore,":[34],"it":[35],"important":[37],"to":[38,51,93,116,150,179,193],"understand":[39,180],"the":[40,47,60,112,126,134,177,181],"uncertainty":[41,66,102,182],"model":[43,73,146,194],"predictions,":[44],"especially":[45],"predictions":[48],"are":[49],"guide":[52],"further":[53],"experiments.":[54],"In":[55,172],"this":[56],"study,":[57],"we":[58,108],"explored":[59],"utility":[61],"effectiveness":[63],"evidential":[65,71,98,127],"compound":[68,156],"The":[70,82,120,144,158],"Graphormer":[72,88],"was":[74,147],"proposed":[75],"uncertainty-guided":[77],"discovery":[78],"KDM1A/LSD1":[80,114],"inhibitors.":[81],"benchmarking":[83],"results":[84],"illustrated":[85],"that":[86,125],"(i)":[87],"exhibited":[89],"comparative":[90],"predictive":[91],"power":[92],"state-of-the-art":[94],"models,":[95],"(ii)":[97],"regression":[99],"enabled":[100,139],"well-ranked":[101],"estimates":[103],"calibrated":[105],"predictions.":[106,119,195],"Subsequently,":[107],"leveraged":[109],"time-splitting":[110],"on":[111],"curated":[113],"dataset":[115],"simulate":[117],"out-of-distribution":[118],"retrospective":[121],"virtual":[122],"screening":[123],"showed":[124],"uncertainties":[128],"helped":[129],"reduce":[130],"false":[131],"positives":[132],"among":[133],"top-acquired":[135],"compounds":[136,161],"thus":[138],"higher":[140],"experimental":[141],"validation":[142],"rates.":[143],"trained":[145],"then":[148],"virtually":[151],"screen":[152],"an":[153,190],"independent":[154],"in-house":[155],"set.":[157],"top":[159],"50":[160],"ranked":[162],"by":[163],"two":[164],"different":[165],"ranking":[166],"strategies":[167],"were":[168],"experimentally":[169],"validated,":[170],"respectively.":[171],"general,":[173],"our":[174],"study":[175],"highlighted":[176],"importance":[178],"prediction,":[184],"which":[185],"can":[186],"be":[187],"recognized":[188],"as":[189],"interpretable":[191],"dimension":[192]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":6},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1}],"updated_date":"2026-05-21T06:26:12.895304","created_date":"2025-10-10T00:00:00"}
