{"id":"https://openalex.org/W4413963903","doi":"https://doi.org/10.1186/s13321-025-01089-y","title":"MetaboGNN: predicting liver metabolic stability with graph neural networks and cross-species data","display_name":"MetaboGNN: predicting liver metabolic stability with graph neural networks and cross-species data","publication_year":2025,"publication_date":"2025-09-03","ids":{"openalex":"https://openalex.org/W4413963903","doi":"https://doi.org/10.1186/s13321-025-01089-y","pmid":"https://pubmed.ncbi.nlm.nih.gov/40903787"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-025-01089-y","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-01089-y","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-01089-y","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-01089-y","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5101804991","display_name":"Jun Hyeong Park","orcid":"https://orcid.org/0000-0002-3051-4710"},"institutions":[{"id":"https://openalex.org/I57664883","display_name":"Ajou University","ror":"https://ror.org/03tzb2h73","country_code":"KR","type":"education","lineage":["https://openalex.org/I57664883"]}],"countries":["KR"],"is_corresponding":true,"raw_author_name":"Jun Hyeong Park","raw_affiliation_strings":["Department of Biomedical Sciences, Graduate School of Ajou University, Suwon, 16499, Republic of Korea","Department of Radiation Oncology, Ajou University School of Medicine, Suwon, 16499, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"Department of Biomedical Sciences, Graduate School of Ajou University, Suwon, 16499, Republic of Korea","institution_ids":["https://openalex.org/I57664883"]},{"raw_affiliation_string":"Department of Radiation Oncology, Ajou University School of Medicine, Suwon, 16499, Republic of Korea","institution_ids":["https://openalex.org/I57664883"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064000272","display_name":"Ri Han","orcid":"https://orcid.org/0000-0001-7266-7996"},"institutions":[{"id":"https://openalex.org/I67900169","display_name":"Chung-Ang University","ror":"https://ror.org/01r024a98","country_code":"KR","type":"education","lineage":["https://openalex.org/I67900169"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Ri Han","raw_affiliation_strings":["College of Pharmacy, Chung-Ang University, Seoul, 06974, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"College of Pharmacy, Chung-Ang University, Seoul, 06974, Republic of Korea","institution_ids":["https://openalex.org/I67900169"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101970254","display_name":"J.S. Jang","orcid":"https://orcid.org/0009-0006-7414-2003"},"institutions":[{"id":"https://openalex.org/I67900169","display_name":"Chung-Ang University","ror":"https://ror.org/01r024a98","country_code":"KR","type":"education","lineage":["https://openalex.org/I67900169"]},{"id":"https://openalex.org/I134353371","display_name":"SK Group (South Korea)","ror":"https://ror.org/03696td91","country_code":"KR","type":"company","lineage":["https://openalex.org/I134353371"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Junbo Jang","raw_affiliation_strings":["Department of Artificial Intelligence, Chung-Ang University, Seoul, 06974, Republic of Korea","SK Inc., Seongnam, 13558, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"Department of Artificial Intelligence, Chung-Ang University, Seoul, 06974, Republic of Korea","institution_ids":["https://openalex.org/I67900169"]},{"raw_affiliation_string":"SK Inc., Seongnam, 13558, Republic of Korea","institution_ids":["https://openalex.org/I134353371"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100606265","display_name":"Jun\u2010Mo Kim","orcid":"https://orcid.org/0000-0002-6934-398X"},"institutions":[{"id":"https://openalex.org/I67900169","display_name":"Chung-Ang University","ror":"https://ror.org/01r024a98","country_code":"KR","type":"education","lineage":["https://openalex.org/I67900169"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Jisan Kim","raw_affiliation_strings":["College of Pharmacy, Chung-Ang University, Seoul, 06974, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"College of Pharmacy, Chung-Ang University, Seoul, 06974, Republic of Korea","institution_ids":["https://openalex.org/I67900169"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013926864","display_name":"Joonki Paik","orcid":"https://orcid.org/0000-0002-8593-7155"},"institutions":[{"id":"https://openalex.org/I67900169","display_name":"Chung-Ang University","ror":"https://ror.org/01r024a98","country_code":"KR","type":"education","lineage":["https://openalex.org/I67900169"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Joonki Paik","raw_affiliation_strings":["Department of Artificial Intelligence, Chung-Ang University, Seoul, 06974, Republic of Korea. paikj@cau.ac.kr","Department of Artificial Intelligence, Chung-Ang University, Seoul, 06974, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"Department of Artificial Intelligence, Chung-Ang University, Seoul, 06974, Republic of Korea. paikj@cau.ac.kr","institution_ids":[]},{"raw_affiliation_string":"Department of Artificial Intelligence, Chung-Ang University, Seoul, 06974, Republic of Korea","institution_ids":["https://openalex.org/I67900169"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015842048","display_name":"Jaesung Heo","orcid":"https://orcid.org/0000-0003-2066-9062"},"institutions":[{"id":"https://openalex.org/I57664883","display_name":"Ajou University","ror":"https://ror.org/03tzb2h73","country_code":"KR","type":"education","lineage":["https://openalex.org/I57664883"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Jaesung Heo","raw_affiliation_strings":["Department of Radiation Oncology, Ajou University School of Medicine, Suwon, 16499, Republic of Korea. nahero@ajou.ac.kr","Department of Radiation Oncology, Ajou University School of Medicine, Suwon, 16499, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"Department of Radiation Oncology, Ajou University School of Medicine, Suwon, 16499, Republic of Korea. nahero@ajou.ac.kr","institution_ids":[]},{"raw_affiliation_string":"Department of Radiation Oncology, Ajou University School of Medicine, Suwon, 16499, Republic of Korea","institution_ids":["https://openalex.org/I57664883"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5042122089","display_name":"Yoonji Lee","orcid":"https://orcid.org/0000-0002-2494-5792"},"institutions":[{"id":"https://openalex.org/I67900169","display_name":"Chung-Ang University","ror":"https://ror.org/01r024a98","country_code":"KR","type":"education","lineage":["https://openalex.org/I67900169"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Yoonji Lee","raw_affiliation_strings":["College of Pharmacy, Chung-Ang University, Seoul, 06974, Republic of Korea. yoonjilee@cau.ac.kr","College of Pharmacy, Chung-Ang University, Seoul, 06974, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"College of Pharmacy, Chung-Ang University, Seoul, 06974, Republic of Korea. yoonjilee@cau.ac.kr","institution_ids":[]},{"raw_affiliation_string":"College of Pharmacy, Chung-Ang University, Seoul, 06974, Republic of Korea","institution_ids":["https://openalex.org/I67900169"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5101804991"],"corresponding_institution_ids":["https://openalex.org/I57664883"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":1.685,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.85714625,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":91,"max":99},"biblio":{"volume":"17","issue":"1","first_page":"140","last_page":"140"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9988999962806702,"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"}},"topics":[{"id":"https://openalex.org/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9988999962806702,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9958000183105469,"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/T10887","display_name":"Bioinformatics and Genomic Networks","score":0.9781000018119812,"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/computer-science","display_name":"Computer science","score":0.6459190249443054},{"id":"https://openalex.org/keywords/metabolic-stability","display_name":"Metabolic stability","score":0.6128671169281006},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.5479249954223633},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.5153767466545105},{"id":"https://openalex.org/keywords/stability","display_name":"Stability (learning theory)","score":0.4679979681968689},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.44214528799057007},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.34224987030029297},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3177059292793274},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.18007203936576843},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.12805965542793274},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.08218187093734741}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6459190249443054},{"id":"https://openalex.org/C2991874392","wikidata":"https://www.wikidata.org/wiki/Q1124842","display_name":"Metabolic stability","level":3,"score":0.6128671169281006},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.5479249954223633},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.5153767466545105},{"id":"https://openalex.org/C112972136","wikidata":"https://www.wikidata.org/wiki/Q7595718","display_name":"Stability (learning theory)","level":2,"score":0.4679979681968689},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.44214528799057007},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.34224987030029297},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3177059292793274},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.18007203936576843},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.12805965542793274},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.08218187093734741},{"id":"https://openalex.org/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/s13321-025-01089-y","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-01089-y","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-01089-y","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:40903787","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40903787","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 cheminformatics","raw_type":null},{"id":"pmh:oai:doaj.org/article:5551056e8db74a598fdf1f77c2cd0653","is_oa":true,"landing_page_url":"https://doaj.org/article/5551056e8db74a598fdf1f77c2cd0653","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 17, Iss 1, Pp 1-16 (2025)","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:12409945","is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC12409945/","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Cheminform","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/s13321-025-01089-y","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-01089-y","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-01089-y","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G2556927952","display_name":null,"funder_award_id":"NRF-RS2024-00343863","funder_id":"https://openalex.org/F4320322120","funder_display_name":"National Research Foundation of Korea"},{"id":"https://openalex.org/G7417019254","display_name":null,"funder_award_id":"2022R1C1C1007409","funder_id":"https://openalex.org/F4320322120","funder_display_name":"National Research Foundation of Korea"}],"funders":[{"id":"https://openalex.org/F4320322120","display_name":"National Research Foundation of Korea","ror":"https://ror.org/013aysd81"}],"has_content":{"grobid_xml":false,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4413963903.pdf"},"referenced_works_count":52,"referenced_works":["https://openalex.org/W1523813923","https://openalex.org/W1601897860","https://openalex.org/W1975755330","https://openalex.org/W1989629861","https://openalex.org/W2000474946","https://openalex.org/W2014685553","https://openalex.org/W2034555045","https://openalex.org/W2047186810","https://openalex.org/W2050994261","https://openalex.org/W2086719222","https://openalex.org/W2096565553","https://openalex.org/W2107026277","https://openalex.org/W2116341502","https://openalex.org/W2140310496","https://openalex.org/W2166960145","https://openalex.org/W2176516200","https://openalex.org/W2179414561","https://openalex.org/W2282846152","https://openalex.org/W2321029289","https://openalex.org/W2538201653","https://openalex.org/W2594183968","https://openalex.org/W2596388826","https://openalex.org/W2981534942","https://openalex.org/W2999309192","https://openalex.org/W3003257820","https://openalex.org/W3004468049","https://openalex.org/W3084696410","https://openalex.org/W3087318293","https://openalex.org/W3094851849","https://openalex.org/W3103145119","https://openalex.org/W3139147191","https://openalex.org/W3147983081","https://openalex.org/W3195569805","https://openalex.org/W3199903253","https://openalex.org/W3209433690","https://openalex.org/W4214868967","https://openalex.org/W4280550081","https://openalex.org/W4293581802","https://openalex.org/W4294286981","https://openalex.org/W4313485929","https://openalex.org/W4385231489","https://openalex.org/W4385774226","https://openalex.org/W4386483965","https://openalex.org/W4387966128","https://openalex.org/W4388845139","https://openalex.org/W4390572162","https://openalex.org/W4391527564","https://openalex.org/W4392908187","https://openalex.org/W4393185967","https://openalex.org/W4394749617","https://openalex.org/W4404480687","https://openalex.org/W4404674202"],"related_works":["https://openalex.org/W4244308357","https://openalex.org/W2492069244","https://openalex.org/W2067983806","https://openalex.org/W4237598678","https://openalex.org/W2029753599","https://openalex.org/W2391251536","https://openalex.org/W2961085424","https://openalex.org/W2362198218","https://openalex.org/W2019521278","https://openalex.org/W1984922432"],"abstract_inverted_index":{"The":[0],"metabolic":[1,23,44,94,184,200],"stability":[2,24,45,201],"of":[3,10,22,137,148,169],"a":[4,7,58,153,196],"drug":[5,29,210],"is":[6],"crucial":[8],"determinant":[9],"its":[11],"pharmacokinetic":[12],"properties,":[13],"including":[14],"clearance,":[15],"half-life,":[16],"and":[17,52,76,121,140,165],"oral":[18],"bioavailability.":[19],"Accurate":[20],"predictions":[21],"can":[25],"significantly":[26],"streamline":[27],"the":[28,62,88,146,167],"discovery":[30],"process.":[31],"In":[32,174],"this":[33],"study,":[34],"we":[35,80],"present":[36],"MetaboGNN,":[37],"an":[38],"advanced":[39],"model":[40,104],"for":[41,68,199],"predicting":[42],"liver":[43,118,123],"based":[46],"on":[47],"Graph":[48,53],"Neural":[49],"Networks":[50],"(GNNs)":[51],"Contrastive":[54],"Learning":[55],"(GCL).":[56],"Using":[57],"high-quality":[59],"dataset":[60],"from":[61],"2023":[63],"South":[64],"Korea":[65],"Data":[66],"Challenge":[67],"Drug":[69],"Discovery,":[70],"which":[71],"comprises":[72],"3,498":[73],"training":[74],"molecules":[75],"483":[77],"test":[78],"molecules,":[79],"presented":[81],"molecular":[82,180],"structures":[83],"as":[84,145,195],"graphs":[85],"to":[86,102,157],"capture":[87],"intricate":[89],"structural":[90,189],"relationships":[91],"that":[92],"influence":[93],"stability.":[95],"A":[96],"GCL-driven":[97],"pretraining":[98],"step":[99],"was":[100],"employed":[101],"enhance":[103],"generalizability":[105],"by":[106],"learning":[107],"robust,":[108],"transferable":[109],"graph-level":[110],"representations.":[111],"Notably,":[112],"incorporating":[113],"interspecies":[114,171],"differences":[115],"between":[116],"human":[117],"microsomes":[119,124],"(HLM)":[120,139],"mouse":[122],"(MLM)":[125],"further":[126],"improved":[127],"predictive":[128,163],"accuracy,":[129],"achieving":[130],"Root":[131],"Mean":[132],"Square":[133],"Error":[134],"(RMSE)":[135],"values":[136],"27.91":[138],"27.86":[141],"(MLM),":[142],"both":[143],"expressed":[144],"percentage":[147],"parent":[149],"compound":[150],"remaining":[151],"after":[152],"30-min":[154],"incubation.":[155],"Compared":[156],"traditional":[158],"approaches,":[159],"MetaboGNN":[160,194],"demonstrates":[161],"superior":[162],"performance":[164],"highlights":[166],"importance":[168],"considering":[170],"enzymatic":[172],"variations.":[173],"addition,":[175],"attention-based":[176],"analysis":[177],"identified":[178],"key":[179],"fragments":[181],"associated":[182],"with":[183],"stability,":[185],"highlighting":[186],"chemically":[187],"meaningful":[188],"determinants.":[190],"These":[191],"findings":[192],"establish":[193],"powerful":[197],"tool":[198],"prediction,":[202],"supporting":[203],"more":[204],"efficient":[205],"lead":[206],"optimization":[207],"processes":[208],"in":[209],"discovery.":[211]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1}],"updated_date":"2026-03-20T23:20:44.827607","created_date":"2025-10-10T00:00:00"}
