{"id":"https://openalex.org/W4406138752","doi":"https://doi.org/10.1021/acs.jcim.4c01713","title":"High-Accuracy Identification and Structure\u2013Activity Analysis of Antioxidant Peptides via Deep Learning and Quantum Chemistry","display_name":"High-Accuracy Identification and Structure\u2013Activity Analysis of Antioxidant Peptides via Deep Learning and Quantum Chemistry","publication_year":2025,"publication_date":"2025-01-07","ids":{"openalex":"https://openalex.org/W4406138752","doi":"https://doi.org/10.1021/acs.jcim.4c01713","pmid":"https://pubmed.ncbi.nlm.nih.gov/39772654"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c01713","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01713","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/A5033762091","display_name":"Wanxing Li","orcid":"https://orcid.org/0009-0004-8406-9810"},"institutions":[{"id":"https://openalex.org/I111599522","display_name":"Jiangnan University","ror":"https://ror.org/04mkzax54","country_code":"CN","type":"education","lineage":["https://openalex.org/I111599522"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Wanxing Li","raw_affiliation_strings":["School of Food Science and Technology, Jiangnan University, Wuxi214122, China"],"affiliations":[{"raw_affiliation_string":"School of Food Science and Technology, Jiangnan University, Wuxi214122, China","institution_ids":["https://openalex.org/I111599522"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079668271","display_name":"Xuejing Liu","orcid":"https://orcid.org/0000-0003-3644-0369"},"institutions":[{"id":"https://openalex.org/I111599522","display_name":"Jiangnan University","ror":"https://ror.org/04mkzax54","country_code":"CN","type":"education","lineage":["https://openalex.org/I111599522"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xuejing Liu","raw_affiliation_strings":["School of Food Science and Technology, Jiangnan University, Wuxi214122, China"],"affiliations":[{"raw_affiliation_string":"School of Food Science and Technology, Jiangnan University, Wuxi214122, China","institution_ids":["https://openalex.org/I111599522"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5066751005","display_name":"Yuanfa Liu","orcid":"https://orcid.org/0000-0002-8259-8426"},"institutions":[{"id":"https://openalex.org/I111599522","display_name":"Jiangnan University","ror":"https://ror.org/04mkzax54","country_code":"CN","type":"education","lineage":["https://openalex.org/I111599522"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yuanfa Liu","raw_affiliation_strings":["School of Food Science and Technology, Jiangnan University, Wuxi214122, China"],"affiliations":[{"raw_affiliation_string":"School of Food Science and Technology, Jiangnan University, Wuxi214122, China","institution_ids":["https://openalex.org/I111599522"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5047688123","display_name":"Zhaojun Zheng","orcid":"https://orcid.org/0000-0002-6343-8419"},"institutions":[{"id":"https://openalex.org/I111599522","display_name":"Jiangnan University","ror":"https://ror.org/04mkzax54","country_code":"CN","type":"education","lineage":["https://openalex.org/I111599522"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Zhaojun Zheng","raw_affiliation_strings":["School of Food Science and Technology, Jiangnan University, Wuxi214122, China"],"affiliations":[{"raw_affiliation_string":"School of Food Science and Technology, Jiangnan University, Wuxi214122, China","institution_ids":["https://openalex.org/I111599522"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5047688123"],"corresponding_institution_ids":["https://openalex.org/I111599522"],"apc_list":null,"apc_paid":null,"fwci":5.1093,"has_fulltext":false,"cited_by_count":6,"citation_normalized_percentile":{"value":0.94751758,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":97,"max":100},"biblio":{"volume":"65","issue":"2","first_page":"603","last_page":"612"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11561","display_name":"Protein Hydrolysis and Bioactive Peptides","score":0.9995999932289124,"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/T11561","display_name":"Protein Hydrolysis and Bioactive Peptides","score":0.9995999932289124,"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":0.9993000030517578,"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/T10274","display_name":"Synthesis and biological activity","score":0.9570000171661377,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/abts","display_name":"ABTS","score":0.6115625500679016},{"id":"https://openalex.org/keywords/antioxidant","display_name":"Antioxidant","score":0.5850025415420532},{"id":"https://openalex.org/keywords/quantum-chemical","display_name":"Quantum chemical","score":0.5728166103363037},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5650455951690674},{"id":"https://openalex.org/keywords/identification","display_name":"Identification (biology)","score":0.5241397023200989},{"id":"https://openalex.org/keywords/quantum-chemistry","display_name":"Quantum chemistry","score":0.47602444887161255},{"id":"https://openalex.org/keywords/dpph","display_name":"DPPH","score":0.45562174916267395},{"id":"https://openalex.org/keywords/deep-learning","display_name":"Deep learning","score":0.44305723905563354},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.43016815185546875},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.42074230313301086},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.39653363823890686},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.23180490732192993},{"id":"https://openalex.org/keywords/catalysis","display_name":"Catalysis","score":0.15288224816322327},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.14110180735588074},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.1377059817314148},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.12171262502670288},{"id":"https://openalex.org/keywords/reaction-mechanism","display_name":"Reaction mechanism","score":0.12150442600250244}],"concepts":[{"id":"https://openalex.org/C2781031786","wikidata":"https://www.wikidata.org/wiki/Q287582","display_name":"ABTS","level":4,"score":0.6115625500679016},{"id":"https://openalex.org/C2778004101","wikidata":"https://www.wikidata.org/wiki/Q133948","display_name":"Antioxidant","level":2,"score":0.5850025415420532},{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.5728166103363037},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5650455951690674},{"id":"https://openalex.org/C116834253","wikidata":"https://www.wikidata.org/wiki/Q2039217","display_name":"Identification (biology)","level":2,"score":0.5241397023200989},{"id":"https://openalex.org/C22994065","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemistry","level":4,"score":0.47602444887161255},{"id":"https://openalex.org/C2781401929","wikidata":"https://www.wikidata.org/wiki/Q5205953","display_name":"DPPH","level":3,"score":0.45562174916267395},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.44305723905563354},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.43016815185546875},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.42074230313301086},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.39653363823890686},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.23180490732192993},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.15288224816322327},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.14110180735588074},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.1377059817314148},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.12171262502670288},{"id":"https://openalex.org/C65024703","wikidata":"https://www.wikidata.org/wiki/Q373406","display_name":"Reaction mechanism","level":3,"score":0.12150442600250244},{"id":"https://openalex.org/C59822182","wikidata":"https://www.wikidata.org/wiki/Q441","display_name":"Botany","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000975","descriptor_name":"Antioxidants","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000975","descriptor_name":"Antioxidants","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000975","descriptor_name":"Antioxidants","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000975","descriptor_name":"Antioxidants","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000975","descriptor_name":"Antioxidants","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000975","descriptor_name":"Antioxidants","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.4c01713","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c01713","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:39772654","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/39772654","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":[{"score":0.4399999976158142,"display_name":"Zero hunger","id":"https://metadata.un.org/sdg/2"}],"awards":[{"id":"https://openalex.org/G1229210613","display_name":null,"funder_award_id":"32272246","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G2645202528","display_name":null,"funder_award_id":"2021YFD2100300","funder_id":"https://openalex.org/F4320335777","funder_display_name":"National Key Research and Development Program of China"},{"id":"https://openalex.org/G4869784495","display_name":null,"funder_award_id":"BK20230105","funder_id":"https://openalex.org/F4320335445","funder_display_name":"Outstanding Youth Foundation of Jiangsu Province of China"},{"id":"https://openalex.org/G5211013405","display_name":null,"funder_award_id":"2022M721370","funder_id":"https://openalex.org/F4320321543","funder_display_name":"China Postdoctoral Science Foundation"},{"id":"https://openalex.org/G6708300030","display_name":null,"funder_award_id":"2021CXGC010808","funder_id":"https://openalex.org/F4320333596","funder_display_name":"Key Technology Research and Development Program of Shandong"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"},{"id":"https://openalex.org/F4320321543","display_name":"China Postdoctoral Science Foundation","ror":"https://ror.org/0426zh255"},{"id":"https://openalex.org/F4320333596","display_name":"Key Technology Research and Development Program of Shandong","ror":null},{"id":"https://openalex.org/F4320335445","display_name":"Outstanding Youth Foundation of Jiangsu Province of China","ror":null},{"id":"https://openalex.org/F4320335777","display_name":"National Key Research and Development Program of China","ror":null}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":54,"referenced_works":["https://openalex.org/W313025268","https://openalex.org/W2003204068","https://openalex.org/W2009535344","https://openalex.org/W2014274241","https://openalex.org/W2023890225","https://openalex.org/W2033898136","https://openalex.org/W2043338013","https://openalex.org/W2084223643","https://openalex.org/W2098213365","https://openalex.org/W2099785192","https://openalex.org/W2127482883","https://openalex.org/W2138216052","https://openalex.org/W2166110966","https://openalex.org/W2170747616","https://openalex.org/W2412649070","https://openalex.org/W2463202700","https://openalex.org/W2593436234","https://openalex.org/W2807596407","https://openalex.org/W2808738742","https://openalex.org/W2809595040","https://openalex.org/W2908185458","https://openalex.org/W2914780800","https://openalex.org/W2960527613","https://openalex.org/W2967387109","https://openalex.org/W2968400169","https://openalex.org/W2999580270","https://openalex.org/W3005472568","https://openalex.org/W3022821485","https://openalex.org/W3027325047","https://openalex.org/W3040199839","https://openalex.org/W3045905497","https://openalex.org/W3088459654","https://openalex.org/W3089276794","https://openalex.org/W3112842176","https://openalex.org/W3126623050","https://openalex.org/W3128972055","https://openalex.org/W3135156311","https://openalex.org/W3175274961","https://openalex.org/W4205817571","https://openalex.org/W4212806848","https://openalex.org/W4280645232","https://openalex.org/W4283216955","https://openalex.org/W4283260867","https://openalex.org/W4286948207","https://openalex.org/W4307038980","https://openalex.org/W4316339986","https://openalex.org/W4318263137","https://openalex.org/W4323566138","https://openalex.org/W4385781797","https://openalex.org/W4386151602","https://openalex.org/W4387798689","https://openalex.org/W4388492286","https://openalex.org/W4390460649","https://openalex.org/W4390937455"],"related_works":["https://openalex.org/W2035036423","https://openalex.org/W2736956326","https://openalex.org/W2188585130","https://openalex.org/W2378022668","https://openalex.org/W2992373132","https://openalex.org/W87133675","https://openalex.org/W3138492448","https://openalex.org/W2381026251","https://openalex.org/W2781240001","https://openalex.org/W3129309946"],"abstract_inverted_index":{"Antioxidant":[0],"peptides":[1,103],"(AOPs)":[2],"hold":[3],"great":[4],"promise":[5],"for":[6,163],"mitigating":[7],"oxidative-stress-related":[8],"diseases,":[9],"but":[10],"their":[11],"discovery":[12,165],"is":[13],"hindered":[14],"by":[15,96],"inefficient":[16],"and":[17,32,39,54,59,61,68,80,114,119,135,156,171],"time-consuming":[18],"traditional":[19],"methods.":[20,76],"To":[21],"address":[22],"this,":[23],"we":[24],"developed":[25],"an":[26,160],"innovative":[27],"framework":[28,162],"combining":[29],"machine":[30,154],"learning":[31,155],"quantum":[33,157],"chemistry":[34],"to":[35,143],"accelerate":[36],"AOP":[37,164],"identification":[38],"analyze":[40],"structure-activity":[41],"relationships.":[42],"A":[43],"Bi-LSTM-based":[44],"model,":[45],"AOPP,":[46],"achieved":[47],"superior":[48,145],"performance":[49],"with":[50,78,108,166],"accuracies":[51],"of":[52,57,66,101,153],"0.9043":[53],"0.9267,":[55],"precisions":[56],"0.9767":[58],"0.9848,":[60],"Matthews":[62],"correlation":[63],"coefficients":[64],"(MCCs)":[65],"0.818":[67],"0.859":[69],"on":[70],"two":[71],"data":[72],"sets,":[73],"outperforming":[74],"existing":[75],"Compared":[77],"XGBoost":[79],"LightGBM,":[81],"AOPP":[82],"demonstrated":[83],"a":[84],"4.67%":[85],"improvement":[86],"in":[87,169],"accuracy.":[88],"Feature":[89],"fusion":[90],"significantly":[91],"enhanced":[92],"classification,":[93],"as":[94,137],"validated":[95],"UMAP":[97],"visualization.":[98],"Experimental":[99],"validation":[100],"ten":[102],"confirmed":[104],"the":[105,111,138,151],"antioxidant":[106,146],"activity,":[107],"LLA":[109],"exhibiting":[110],"highest":[112],"DPPH":[113],"ABTS":[115],"scavenging":[116],"rates":[117],"(0.108":[118],"0.437":[120],"mmol/g,":[121],"respectively).":[122],"Quantum":[123],"chemical":[124],"calculations":[125],"identified":[126],"LLA's":[127],"lowest":[128],"HOMO-LUMO":[129],"gap":[130],"(\u0394<i>E</i>":[131],"=":[132],"0.26":[133],"eV)":[134],"C<sub>3</sub>-H<sub>26</sub>":[136],"key":[139],"active":[140],"site":[141],"contributing":[142],"its":[144],"potential.":[147],"This":[148],"study":[149],"highlights":[150],"synergy":[152],"chemistry,":[158],"offering":[159],"efficient":[161],"broad":[167],"applications":[168],"therapeutics":[170],"functional":[172],"foods.":[173]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":4}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
