{"id":"https://openalex.org/W4400420147","doi":"https://doi.org/10.1093/bib/bbae321","title":"DrugMetric: quantitative drug-likeness scoring based on chemical space distance","display_name":"DrugMetric: quantitative drug-likeness scoring based on chemical space distance","publication_year":2024,"publication_date":"2024-05-23","ids":{"openalex":"https://openalex.org/W4400420147","doi":"https://doi.org/10.1093/bib/bbae321","pmid":"https://pubmed.ncbi.nlm.nih.gov/38975893"},"language":"en","primary_location":{"id":"doi:10.1093/bib/bbae321","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bib/bbae321","pdf_url":"https://academic.oup.com/bib/article-pdf/25/4/bbae321/58468943/bbae321.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/25/4/bbae321/58468943/bbae321.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5119011929","display_name":"Bowen Li","orcid":"https://orcid.org/0000-0003-1602-3541"},"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"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Bowen Li","raw_affiliation_strings":["Hangzhou Institute of Medicine, Chinese Academy of Sciences , Hangzhou, 310018 Zhejiang , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Hangzhou Institute of Medicine, Chinese Academy of Sciences , Hangzhou, 310018 Zhejiang , China","institution_ids":["https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100422274","display_name":"Zhen Wang","orcid":"https://orcid.org/0000-0001-8108-627X"},"institutions":[{"id":"https://openalex.org/I16609230","display_name":"Hunan University","ror":"https://ror.org/05htk5m33","country_code":"CN","type":"education","lineage":["https://openalex.org/I16609230"]},{"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"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zhen Wang","raw_affiliation_strings":["College of Electrical and Information Engineering, Hunan University , Changsha, 410082 Hunan , China","Hangzhou Institute of Medicine, Chinese Academy of Sciences , Hangzhou, 310018 Zhejiang , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Electrical and Information Engineering, Hunan University , Changsha, 410082 Hunan , China","institution_ids":["https://openalex.org/I16609230"]},{"raw_affiliation_string":"Hangzhou Institute of Medicine, Chinese Academy of Sciences , Hangzhou, 310018 Zhejiang , China","institution_ids":["https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100636816","display_name":"Ziqi Liu","orcid":"https://orcid.org/0000-0002-0220-1637"},"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/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"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ziqi Liu","raw_affiliation_strings":["Hangzhou Institute for Advanced Study, University of Chinese Academy of Sciences , Hangzhou, 310024 Zhejiang , China","Hangzhou Institute of Medicine, Chinese Academy of Sciences , Hangzhou, 310018 Zhejiang , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Hangzhou Institute for Advanced Study, University of Chinese Academy of Sciences , Hangzhou, 310024 Zhejiang , China","institution_ids":["https://openalex.org/I4210165038"]},{"raw_affiliation_string":"Hangzhou Institute of Medicine, Chinese Academy of Sciences , Hangzhou, 310018 Zhejiang , China","institution_ids":["https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5113092381","display_name":"Yanxin Tao","orcid":null},"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"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yanxin Tao","raw_affiliation_strings":["Hangzhou Institute of Medicine, Chinese Academy of Sciences , Hangzhou, 310018 Zhejiang , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Hangzhou Institute of Medicine, Chinese Academy of Sciences , Hangzhou, 310018 Zhejiang , China","institution_ids":["https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5063787927","display_name":"Chulin Sha","orcid":"https://orcid.org/0000-0001-8725-8642"},"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"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Chulin Sha","raw_affiliation_strings":["Hangzhou Institute of Medicine, Chinese Academy of Sciences , Hangzhou, 310018 Zhejiang , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Hangzhou Institute of Medicine, Chinese Academy of Sciences , Hangzhou, 310018 Zhejiang , China","institution_ids":["https://openalex.org/I19820366"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101430534","display_name":"Min He","orcid":"https://orcid.org/0000-0003-1316-0153"},"institutions":[{"id":"https://openalex.org/I16609230","display_name":"Hunan University","ror":"https://ror.org/05htk5m33","country_code":"CN","type":"education","lineage":["https://openalex.org/I16609230"]},{"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"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Min He","raw_affiliation_strings":["College of Electrical and Information Engineering, Hunan University , Changsha, 410082 Hunan , China","Hangzhou Institute of Medicine, Chinese Academy of Sciences , Hangzhou, 310018 Zhejiang , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Electrical and Information Engineering, Hunan University , Changsha, 410082 Hunan , China","institution_ids":["https://openalex.org/I16609230"]},{"raw_affiliation_string":"Hangzhou Institute of Medicine, Chinese Academy of Sciences , Hangzhou, 310018 Zhejiang , China","institution_ids":["https://openalex.org/I19820366"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5100353846","display_name":"Xiaolin Li","orcid":"https://orcid.org/0000-0002-3368-159X"},"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"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Xiaolin Li","raw_affiliation_strings":["ElasticMind Inc , Hangzhou, 310018 Zhejiang , China","Hangzhou Institute of Medicine, Chinese Academy of Sciences , Hangzhou, 310018 Zhejiang , China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"ElasticMind Inc , Hangzhou, 310018 Zhejiang , China","institution_ids":[]},{"raw_affiliation_string":"Hangzhou Institute of Medicine, Chinese Academy of Sciences , Hangzhou, 310018 Zhejiang , China","institution_ids":["https://openalex.org/I19820366"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5100353846"],"corresponding_institution_ids":["https://openalex.org/I19820366"],"apc_list":{"value":4011,"currency":"USD","value_usd":4011},"apc_paid":{"value":4011,"currency":"USD","value_usd":4011},"fwci":18.3078,"has_fulltext":true,"cited_by_count":58,"citation_normalized_percentile":{"value":0.99559416,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":97,"max":100},"biblio":{"volume":"25","issue":"4","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":1.0,"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":1.0,"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/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9926999807357788,"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"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9916999936103821,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7278194427490234},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.710981011390686},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.6804540753364563},{"id":"https://openalex.org/keywords/discriminative-model","display_name":"Discriminative model","score":0.6414842009544373},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.574101448059082},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.5403547286987305},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.5000040531158447},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.497776061296463},{"id":"https://openalex.org/keywords/binary-classification","display_name":"Binary classification","score":0.45404306054115295},{"id":"https://openalex.org/keywords/support-vector-machine","display_name":"Support vector machine","score":0.40761271119117737},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.13757586479187012}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7278194427490234},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.710981011390686},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.6804540753364563},{"id":"https://openalex.org/C97931131","wikidata":"https://www.wikidata.org/wiki/Q5282087","display_name":"Discriminative model","level":2,"score":0.6414842009544373},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.574101448059082},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5403547286987305},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.5000040531158447},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.497776061296463},{"id":"https://openalex.org/C66905080","wikidata":"https://www.wikidata.org/wiki/Q17005494","display_name":"Binary classification","level":3,"score":0.45404306054115295},{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.40761271119117737},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.13757586479187012},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C15744967","wikidata":"https://www.wikidata.org/wiki/Q9418","display_name":"Psychology","level":0,"score":0.0},{"id":"https://openalex.org/C118552586","wikidata":"https://www.wikidata.org/wiki/Q7867","display_name":"Psychiatry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000145","qualifier_name":"classification","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000145","qualifier_name":"classification","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000145","qualifier_name":"classification","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000145","qualifier_name":"classification","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"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":3,"locations":[{"id":"doi:10.1093/bib/bbae321","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bib/bbae321","pdf_url":"https://academic.oup.com/bib/article-pdf/25/4/bbae321/58468943/bbae321.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:38975893","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38975893","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:pubmedcentral.nih.gov:11229036","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11229036","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC11229036/pdf/bbae321.pdf","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":"cc-by-nc","license_id":"https://openalex.org/licenses/cc-by-nc","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Brief Bioinform","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1093/bib/bbae321","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bib/bbae321","pdf_url":"https://academic.oup.com/bib/article-pdf/25/4/bbae321/58468943/bbae321.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":[{"id":"https://metadata.un.org/sdg/10","score":0.7300000190734863,"display_name":"Reduced inequalities"}],"awards":[{"id":"https://openalex.org/G6932346749","display_name":null,"funder_award_id":"2022YFC3600902","funder_id":"https://openalex.org/F4320335777","funder_display_name":"National Key Research and Development Program of China"}],"funders":[{"id":"https://openalex.org/F4320335777","display_name":"National Key Research and Development Program of China","ror":null}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4400420147.pdf","grobid_xml":"https://content.openalex.org/works/W4400420147.grobid-xml"},"referenced_works_count":48,"referenced_works":["https://openalex.org/W2011505858","https://openalex.org/W2012949016","https://openalex.org/W2034549041","https://openalex.org/W2042721486","https://openalex.org/W2043228552","https://openalex.org/W2052007165","https://openalex.org/W2052907531","https://openalex.org/W2062458432","https://openalex.org/W2069457036","https://openalex.org/W2094568831","https://openalex.org/W2096451472","https://openalex.org/W2113524447","https://openalex.org/W2117692326","https://openalex.org/W2126662293","https://openalex.org/W2127126040","https://openalex.org/W2135732933","https://openalex.org/W2147670638","https://openalex.org/W2177317049","https://openalex.org/W2182593958","https://openalex.org/W2421275313","https://openalex.org/W2594183968","https://openalex.org/W2610148085","https://openalex.org/W2773987374","https://openalex.org/W2790808809","https://openalex.org/W2902225381","https://openalex.org/W2902329228","https://openalex.org/W2919115771","https://openalex.org/W2937307539","https://openalex.org/W2963134136","https://openalex.org/W2971690404","https://openalex.org/W3007309629","https://openalex.org/W3048788615","https://openalex.org/W3094492244","https://openalex.org/W3100751385","https://openalex.org/W3104956673","https://openalex.org/W3116202926","https://openalex.org/W3137242679","https://openalex.org/W3163493952","https://openalex.org/W4200583473","https://openalex.org/W4241119204","https://openalex.org/W4242372416","https://openalex.org/W4248107770","https://openalex.org/W4304731455","https://openalex.org/W4313260983","https://openalex.org/W6737184443","https://openalex.org/W6760385162","https://openalex.org/W6786373457","https://openalex.org/W6787845484"],"related_works":["https://openalex.org/W2059230675","https://openalex.org/W2326230513","https://openalex.org/W3185720802","https://openalex.org/W2376003823","https://openalex.org/W4232045916","https://openalex.org/W2973074952","https://openalex.org/W2594726310","https://openalex.org/W2083843551","https://openalex.org/W2355193834","https://openalex.org/W4283395020"],"abstract_inverted_index":{"The":[0],"process":[1],"of":[2,22,39,48,106,113,136,149,192],"drug":[3,29,55,194],"discovery":[4],"is":[5,33],"widely":[6],"known":[7],"to":[8,52,122,139],"be":[9],"lengthy":[10],"and":[11,56,151,158,166,196],"resource-intensive.":[12],"Artificial":[13],"Intelligence":[14],"approaches":[15],"bring":[16],"hope":[17],"for":[18,28,35,90,186],"accelerating":[19],"the":[20,25,36,96,102,110,114,190],"identification":[21],"molecules":[23,58],"with":[24,109],"necessary":[26],"properties":[27],"development.":[30],"Drug-likeness":[31,49],"assessment":[32],"crucial":[34],"virtual":[37,193],"screening":[38],"candidate":[40,169],"drugs.":[41],"However,":[42],"traditional":[43,174],"methods":[44,175],"like":[45],"Quantitative":[46],"Estimation":[47],"(QED)":[50],"struggle":[51],"distinguish":[53],"between":[54],"non-drug":[57],"accurately.":[59],"Additionally,":[60],"some":[61],"deep":[62],"learning-based":[63],"binary":[64],"classification":[65,159],"models":[66],"heavily":[67],"rely":[68],"on":[69,95],"selecting":[70],"training":[71],"negative":[72],"sets.":[73],"To":[74],"address":[75],"these":[76],"challenges,":[77],"we":[78],"introduce":[79],"a":[80,147,183],"novel":[81],"unsupervised":[82],"learning":[83,104,138],"framework":[84,89],"called":[85],"DrugMetric,":[86],"an":[87],"innovative":[88],"quantitatively":[91],"assessing":[92],"drug-likeness":[93,127,165,187],"based":[94],"chemical":[97],"space":[98],"distance.":[99],"DrugMetric":[100,121,133,153,181],"blends":[101],"powerful":[103],"ability":[105,112],"variational":[107],"autoencoders":[108],"discriminative":[111],"Gaussian":[115],"Mixture":[116],"Model.":[117],"This":[118,178],"synergy":[119],"enables":[120],"identify":[123],"significant":[124],"differences":[125],"in":[126,163,200],"across":[128],"different":[129],"datasets":[130],"effectively.":[131],"Moreover,":[132],"incorporates":[134],"principles":[135],"ensemble":[137],"enhance":[140],"its":[141],"predictive":[142],"capabilities.":[143],"Upon":[144],"testing":[145],"over":[146],"variety":[148],"tasks":[150],"datasets,":[152],"consistently":[154],"showcases":[155],"superior":[156],"scoring":[157],"performance.":[160],"It":[161],"excels":[162],"quantifying":[164],"accurately":[167],"distinguishing":[168],"drugs":[170],"from":[171],"non-drugs,":[172],"surpassing":[173],"including":[176],"QED.":[177],"work":[179],"highlights":[180],"as":[182],"practical":[184],"tool":[185],"scoring,":[188],"facilitating":[189],"acceleration":[191],"screening,":[195],"has":[197],"potential":[198],"applications":[199],"other":[201],"biochemical":[202],"fields.":[203]},"counts_by_year":[{"year":2026,"cited_by_count":21},{"year":2025,"cited_by_count":33},{"year":2024,"cited_by_count":4}],"updated_date":"2026-06-19T17:40:00.097472","created_date":"2025-10-10T00:00:00"}