{"id":"https://openalex.org/W4400413677","doi":"https://doi.org/10.1021/acs.jcim.4c00243","title":"Prediction of Human Liver Microsome Clearance with Chirality-Focused Graph Neural Networks","display_name":"Prediction of Human Liver Microsome Clearance with Chirality-Focused Graph Neural Networks","publication_year":2024,"publication_date":"2024-07-08","ids":{"openalex":"https://openalex.org/W4400413677","doi":"https://doi.org/10.1021/acs.jcim.4c00243","pmid":"https://pubmed.ncbi.nlm.nih.gov/38976447"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c00243","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c00243","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5052298195","display_name":"Chengtao Pu","orcid":null},"institutions":[{"id":"https://openalex.org/I161716053","display_name":"China Pharmaceutical University","ror":"https://ror.org/01sfm2718","country_code":"CN","type":"education","lineage":["https://openalex.org/I161716053"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Chengtao Pu","raw_affiliation_strings":["Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China","institution_ids":["https://openalex.org/I161716053"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031151120","display_name":"Lingxi Gu","orcid":null},"institutions":[{"id":"https://openalex.org/I161716053","display_name":"China Pharmaceutical University","ror":"https://ror.org/01sfm2718","country_code":"CN","type":"education","lineage":["https://openalex.org/I161716053"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Lingxi Gu","raw_affiliation_strings":["Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China","institution_ids":["https://openalex.org/I161716053"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101942109","display_name":"Yuxuan Hu","orcid":"https://orcid.org/0000-0003-2931-2991"},"institutions":[{"id":"https://openalex.org/I161716053","display_name":"China Pharmaceutical University","ror":"https://ror.org/01sfm2718","country_code":"CN","type":"education","lineage":["https://openalex.org/I161716053"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yuxuan Hu","raw_affiliation_strings":["State Key Laboratory of Natural Medicines, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China"],"raw_orcid":"https://orcid.org/0000-0003-2931-2991","affiliations":[{"raw_affiliation_string":"State Key Laboratory of Natural Medicines, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China","institution_ids":["https://openalex.org/I161716053"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101911567","display_name":"Weijie Han","orcid":"https://orcid.org/0009-0004-1426-5656"},"institutions":[{"id":"https://openalex.org/I161716053","display_name":"China Pharmaceutical University","ror":"https://ror.org/01sfm2718","country_code":"CN","type":"education","lineage":["https://openalex.org/I161716053"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Weijie Han","raw_affiliation_strings":["Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China","institution_ids":["https://openalex.org/I161716053"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031448500","display_name":"Xiaohe Xu","orcid":"https://orcid.org/0009-0008-8493-0235"},"institutions":[{"id":"https://openalex.org/I161716053","display_name":"China Pharmaceutical University","ror":"https://ror.org/01sfm2718","country_code":"CN","type":"education","lineage":["https://openalex.org/I161716053"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xiaohe Xu","raw_affiliation_strings":["Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China"],"raw_orcid":"https://orcid.org/0009-0008-8493-0235","affiliations":[{"raw_affiliation_string":"Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China","institution_ids":["https://openalex.org/I161716053"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110948536","display_name":"Haichun Liu","orcid":null},"institutions":[{"id":"https://openalex.org/I161716053","display_name":"China Pharmaceutical University","ror":"https://ror.org/01sfm2718","country_code":"CN","type":"education","lineage":["https://openalex.org/I161716053"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Haichun Liu","raw_affiliation_strings":["Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China","institution_ids":["https://openalex.org/I161716053"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5019756461","display_name":"Yadong Chen","orcid":"https://orcid.org/0000-0002-2189-9356"},"institutions":[{"id":"https://openalex.org/I161716053","display_name":"China Pharmaceutical University","ror":"https://ror.org/01sfm2718","country_code":"CN","type":"education","lineage":["https://openalex.org/I161716053"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Yadong Chen","raw_affiliation_strings":["Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China"],"raw_orcid":"https://orcid.org/0000-0002-2189-9356","affiliations":[{"raw_affiliation_string":"Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China","institution_ids":["https://openalex.org/I161716053"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5100623321","display_name":"Yanmin Zhang","orcid":"https://orcid.org/0000-0002-4075-7556"},"institutions":[{"id":"https://openalex.org/I161716053","display_name":"China Pharmaceutical University","ror":"https://ror.org/01sfm2718","country_code":"CN","type":"education","lineage":["https://openalex.org/I161716053"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Yanmin Zhang","raw_affiliation_strings":["Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China"],"raw_orcid":"https://orcid.org/0000-0002-4075-7556","affiliations":[{"raw_affiliation_string":"Laboratory of Molecular Design and Drug Discovery, School of Science, China Pharmaceutical University, 639 Longmian Avenue, Nanjing 211198, China","institution_ids":["https://openalex.org/I161716053"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5019756461","https://openalex.org/A5100623321"],"corresponding_institution_ids":["https://openalex.org/I161716053"],"apc_list":null,"apc_paid":null,"fwci":1.9076,"has_fulltext":false,"cited_by_count":6,"citation_normalized_percentile":{"value":0.87048786,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":97,"max":99},"biblio":{"volume":"64","issue":"14","first_page":"5427","last_page":"5438"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9968000054359436,"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":0.9968000054359436,"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":0.9940000176429749,"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/T10887","display_name":"Bioinformatics and Genomic Networks","score":0.9810000061988831,"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/chirality","display_name":"Chirality (physics)","score":0.6312476396560669},{"id":"https://openalex.org/keywords/microsome","display_name":"Microsome","score":0.5527136921882629},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.5447323322296143},{"id":"https://openalex.org/keywords/human-liver","display_name":"Human liver","score":0.47190290689468384},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.46432700753211975},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4417014718055725},{"id":"https://openalex.org/keywords/neuroscience","display_name":"Neuroscience","score":0.40917378664016724},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3838025629520416},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.371550053358078},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.369238018989563},{"id":"https://openalex.org/keywords/psychology","display_name":"Psychology","score":0.2861924469470978},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.28102564811706543},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.27262139320373535},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.17568013072013855},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.17019140720367432}],"concepts":[{"id":"https://openalex.org/C124668440","wikidata":"https://www.wikidata.org/wiki/Q2305173","display_name":"Chirality (physics)","level":5,"score":0.6312476396560669},{"id":"https://openalex.org/C87644729","wikidata":"https://www.wikidata.org/wiki/Q547502","display_name":"Microsome","level":3,"score":0.5527136921882629},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.5447323322296143},{"id":"https://openalex.org/C2776418720","wikidata":"https://www.wikidata.org/wiki/Q9368","display_name":"Human liver","level":3,"score":0.47190290689468384},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.46432700753211975},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4417014718055725},{"id":"https://openalex.org/C169760540","wikidata":"https://www.wikidata.org/wiki/Q207011","display_name":"Neuroscience","level":1,"score":0.40917378664016724},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3838025629520416},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.371550053358078},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.369238018989563},{"id":"https://openalex.org/C15744967","wikidata":"https://www.wikidata.org/wiki/Q9418","display_name":"Psychology","level":0,"score":0.2861924469470978},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.28102564811706543},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.27262139320373535},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.17568013072013855},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.17019140720367432},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.0},{"id":"https://openalex.org/C7602139","wikidata":"https://www.wikidata.org/wiki/Q6718","display_name":"Quark","level":2,"score":0.0},{"id":"https://openalex.org/C20621625","wikidata":"https://www.wikidata.org/wiki/Q6961432","display_name":"Nambu\u2013Jona-Lasinio model","level":4,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C52703039","wikidata":"https://www.wikidata.org/wiki/Q5101837","display_name":"Chiral symmetry breaking","level":3,"score":0.0}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000378","qualifier_name":"metabolism","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":"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":"D008862","descriptor_name":"Microsomes, Liver","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D008862","descriptor_name":"Microsomes, Liver","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D008862","descriptor_name":"Microsomes, Liver","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D013237","descriptor_name":"Stereoisomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013237","descriptor_name":"Stereoisomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013237","descriptor_name":"Stereoisomerism","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.4c00243","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c00243","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:38976447","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38976447","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G646850217","display_name":null,"funder_award_id":"82073704","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G7218254967","display_name":null,"funder_award_id":"81973182","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/F4320321542","display_name":"China Pharmaceutical University","ror":"https://ror.org/01sfm2718"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":44,"referenced_works":["https://openalex.org/W1986511007","https://openalex.org/W1988037271","https://openalex.org/W2020859943","https://openalex.org/W2034555045","https://openalex.org/W2041392558","https://openalex.org/W2047860814","https://openalex.org/W2049812048","https://openalex.org/W2058220696","https://openalex.org/W2058298068","https://openalex.org/W2066607517","https://openalex.org/W2089468765","https://openalex.org/W2099071242","https://openalex.org/W2133683651","https://openalex.org/W2204819850","https://openalex.org/W2290847742","https://openalex.org/W2402258526","https://openalex.org/W2593436234","https://openalex.org/W2594183968","https://openalex.org/W2606780347","https://openalex.org/W2894369333","https://openalex.org/W2895723582","https://openalex.org/W2900090807","https://openalex.org/W2911107164","https://openalex.org/W2949676527","https://openalex.org/W2962711740","https://openalex.org/W2964121744","https://openalex.org/W2966357564","https://openalex.org/W3037682562","https://openalex.org/W3100157108","https://openalex.org/W3100358278","https://openalex.org/W3107666511","https://openalex.org/W3124422520","https://openalex.org/W3154258817","https://openalex.org/W3182706339","https://openalex.org/W3189264902","https://openalex.org/W3205176999","https://openalex.org/W4231421929","https://openalex.org/W4280636794","https://openalex.org/W4294286981","https://openalex.org/W4297733535","https://openalex.org/W4310222865","https://openalex.org/W4319294905","https://openalex.org/W4377232456","https://openalex.org/W4383473049"],"related_works":["https://openalex.org/W2126803258","https://openalex.org/W2029063096","https://openalex.org/W2057423909","https://openalex.org/W2373408720","https://openalex.org/W1979615285","https://openalex.org/W2995438686","https://openalex.org/W2420657719","https://openalex.org/W2129128336","https://openalex.org/W2362111346","https://openalex.org/W1971598235"],"abstract_inverted_index":{"In":[0,74],"drug":[1,27,41],"candidate":[2],"design,":[3],"clearance":[4],"is":[5],"one":[6],"of":[7,26,36,49,58,71,148,155,160,180],"the":[8,23,31,34,47,69,140,161],"most":[9],"crucial":[10],"pharmacokinetic":[11],"parameters":[12],"to":[13,39,67],"consider.":[14],"Recent":[15],"advancements":[16],"in":[17,60],"machine":[18],"learning":[19],"techniques":[20],"coupled":[21],"with":[22,94,127,143],"growing":[24],"accumulation":[25],"data":[28,50,84,92,97,122],"have":[29,184],"paved":[30],"way":[32],"for":[33,187],"construction":[35],"computational":[37],"models":[38,65,103],"predict":[40],"clearance.":[42],"However,":[43],"concerns":[44],"persist":[45],"regarding":[46],"reliability":[48],"collected":[51],"from":[52,85,136],"public":[53,86],"sources,":[54],"and":[55,88,99,105,107,113,117,125,150,190],"a":[56,144,151,168],"majority":[57],"current":[59],"silico":[61],"quantitative":[62],"structure\u2013property":[63],"relationship":[64],"tend":[66],"neglect":[68],"influence":[70],"molecular":[72,169,182],"chirality.":[73],"this":[75],"study,":[76],"we":[77],"meticulously":[78],"examined":[79],"human":[80],"liver":[81],"microsome":[82],"(HLM)":[83],"databases":[87],"constructed":[89],"two":[90],"distinct":[91],"sets":[93],"varying":[95],"HLM":[96,121],"quantity":[98],"quality.":[100],"Two":[101],"baseline":[102],"(RF":[104],"DNN)":[106],"three":[108],"chirality-focused":[109],"GNNs":[110],"(DMPNN,":[111],"TetraDMPNN,":[112],"ChIRo)":[114],"were":[115],"proposed,":[116],"their":[118],"performance":[119,142],"on":[120],"was":[123,163],"evaluated":[124],"compared":[126],"each":[128],"other.":[129],"The":[130,157],"TetraDMPNN":[131],"model,":[132],"which":[133],"leverages":[134],"chirality":[135,183],"2D":[137],"structure,":[138],"exhibited":[139],"best":[141],"test":[145,152],"R":[146],"2":[147],"0.639":[149],"root-mean-squared":[153],"error":[154],"0.429.":[156],"applicability":[158],"domain":[159],"model":[162],"also":[164],"defined":[165],"by":[166],"using":[167],"similarity-based":[170],"method.":[171],"Our":[172],"research":[173],"indicates":[174],"that":[175],"graph":[176],"neural":[177],"networks":[178],"capable":[179],"capturing":[181],"significant":[185],"potential":[186],"practical":[188],"application":[189],"can":[191],"deliver":[192],"superior":[193],"performance.":[194]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":4}],"updated_date":"2026-06-14T06:11:07.267592","created_date":"2025-10-10T00:00:00"}
