{"id":"https://openalex.org/W7213236266","doi":"https://doi.org/10.64898/2026.09.12.751098","title":"Deep reinforcement learning-driven discovery of a MsbA-targeted small-molecule antibiotic for the treatment of Acinetobacter baumannii infection","display_name":"Deep reinforcement learning-driven discovery of a MsbA-targeted small-molecule antibiotic for the treatment of Acinetobacter baumannii infection","publication_year":2026,"publication_date":"2026-09-15","ids":{"openalex":"https://openalex.org/W7213236266","doi":"https://doi.org/10.64898/2026.09.12.751098"},"language":"en","primary_location":{"id":"doi:10.64898/2026.09.12.751098","doi":"https://doi.org/10.64898/2026.09.12.751098","is_oa":true,"landing_page_url":"https://doi.org/10.64898/2026.09.12.751098","pdf_url":"https://www.biorxiv.org/content/biorxiv/early/2026/09/15/2026.09.12.751098.full.pdf","source":{"id":"https://openalex.org/S4306402567","display_name":"bioRxiv (Cold Spring Harbor Laboratory)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I2750212522","host_organization_name":"Cold Spring Harbor Laboratory","host_organization_lineage":["https://openalex.org/I2750212522"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":"bioRxiv","raw_type":"posted-content"},"volume":null,"type":"preprint","is_traditional":true,"indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://www.biorxiv.org/content/biorxiv/early/2026/09/15/2026.09.12.751098.full.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5151705506","display_name":"Lei Wang","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I200296433","display_name":"Chinese Academy of Medical Sciences & Peking Union Medical College","ror":"https://ror.org/02drdmm93","country_code":"CN","type":"education","lineage":["https://openalex.org/I200296433"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Lei Wang","raw_affiliation_strings":["State Key Laboratory of Bioactive Substance and Function of Natural Medicines, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050, China;"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Bioactive Substance and Function of Natural Medicines, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050, China;","institution_ids":["https://openalex.org/I200296433"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5126695959","display_name":"Baixin Jing","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I92039509","display_name":"Guangzhou Medical University","ror":"https://ror.org/00zat6v61","country_code":"CN","type":"education","lineage":["https://openalex.org/I92039509"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Baixin Jing","raw_affiliation_strings":["Department of Clinical Laboratory, The Fifth Affiliated Hospital of Guangzhou Medical University, Guangzhou 510700, China;"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Clinical Laboratory, The Fifth Affiliated Hospital of Guangzhou Medical University, Guangzhou 510700, China;","institution_ids":["https://openalex.org/I92039509"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5147032409","display_name":"Qingxin Liu","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I200296433","display_name":"Chinese Academy of Medical Sciences & Peking Union Medical College","ror":"https://ror.org/02drdmm93","country_code":"CN","type":"education","lineage":["https://openalex.org/I200296433"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Qingxin Liu","raw_affiliation_strings":["State Key Laboratory of Bioactive Substance and Function of Natural Medicines, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050, China;"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Bioactive Substance and Function of Natural Medicines, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050, China;","institution_ids":["https://openalex.org/I200296433"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5004596523","display_name":"Jiale Zhong","orcid":"https://orcid.org/0000-0001-5873-0450","observed_orcids":["https://orcid.org/0000-0001-5873-0450"]},"institutions":[{"id":"https://openalex.org/I3045169105","display_name":"Southern University of Science and Technology","ror":"https://ror.org/049tv2d57","country_code":"CN","type":"education","lineage":["https://openalex.org/I3045169105"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Jiale Zhong","raw_affiliation_strings":["Department of Chemical Biology, School of Life Sciences, Southern University of Science and Technology, Shenzhen, Guangdong, 518055, China;","Institute for Biological Electron Microscopy, Southern University of Science and Technology, Shenzhen, Guangdong, 518055, China;"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical Biology, School of Life Sciences, Southern University of Science and Technology, Shenzhen, Guangdong, 518055, China;","institution_ids":["https://openalex.org/I3045169105"]},{"raw_affiliation_string":"Institute for Biological Electron Microscopy, Southern University of Science and Technology, Shenzhen, Guangdong, 518055, China;","institution_ids":["https://openalex.org/I3045169105"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006084099","display_name":"Zunsheng Han","orcid":"https://orcid.org/0009-0001-0852-3135","observed_orcids":["https://orcid.org/0009-0001-0852-3135"]},"institutions":[{"id":"https://openalex.org/I200296433","display_name":"Chinese Academy of Medical Sciences & Peking Union Medical College","ror":"https://ror.org/02drdmm93","country_code":"CN","type":"education","lineage":["https://openalex.org/I200296433"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Zunsheng Han","raw_affiliation_strings":["State Key Laboratory of Bioactive Substance and Function of Natural Medicines, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050, China;"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Bioactive Substance and Function of Natural Medicines, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050, China;","institution_ids":["https://openalex.org/I200296433"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5075239592","display_name":"Yingying Yang","orcid":"https://orcid.org/0000-0001-9431-9925","observed_orcids":["https://orcid.org/0000-0001-9431-9925"]},"institutions":[{"id":"https://openalex.org/I200296433","display_name":"Chinese Academy of Medical Sciences & Peking Union Medical College","ror":"https://ror.org/02drdmm93","country_code":"CN","type":"education","lineage":["https://openalex.org/I200296433"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yingying Yang","raw_affiliation_strings":["State Key Laboratory of Bioactive Substance and Function of Natural Medicines, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050, China;"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Bioactive Substance and Function of Natural Medicines, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050, China;","institution_ids":["https://openalex.org/I200296433"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5151777792","display_name":"Hongwei Jin","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I20231570","display_name":"Peking University","ror":"https://ror.org/02v51f717","country_code":"CN","type":"education","lineage":["https://openalex.org/I20231570"]},{"id":"https://openalex.org/I4391768132","display_name":"State Key Laboratory of Natural and Biomimetic Drugs","ror":"https://ror.org/049mqh532","country_code":"CN","type":"facility","lineage":["https://openalex.org/I20231570","https://openalex.org/I4391768132"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hongwei Jin","raw_affiliation_strings":["State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Beijing 100191, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Beijing 100191, China","institution_ids":["https://openalex.org/I20231570","https://openalex.org/I4391768132"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5148804964","display_name":"Yanyan Li","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I3045169105","display_name":"Southern University of Science and Technology","ror":"https://ror.org/049tv2d57","country_code":"CN","type":"education","lineage":["https://openalex.org/I3045169105"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yanyan Li","raw_affiliation_strings":["Department of Chemical Biology, School of Life Sciences, Southern University of Science and Technology, Shenzhen, Guangdong, 518055, China;","Institute for Biological Electron Microscopy, Southern University of Science and Technology, Shenzhen, Guangdong, 518055, China;"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical Biology, School of Life Sciences, Southern University of Science and Technology, Shenzhen, Guangdong, 518055, China;","institution_ids":["https://openalex.org/I3045169105"]},{"raw_affiliation_string":"Institute for Biological Electron Microscopy, Southern University of Science and Technology, Shenzhen, Guangdong, 518055, China;","institution_ids":["https://openalex.org/I3045169105"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100612015","display_name":"Liang Peng","orcid":"https://orcid.org/0000-0001-5096-8931","observed_orcids":["https://orcid.org/0000-0001-5096-8931","https://orcid.org/0000-0001-8377-0833"]},"institutions":[{"id":"https://openalex.org/I92039509","display_name":"Guangzhou Medical University","ror":"https://ror.org/00zat6v61","country_code":"CN","type":"education","lineage":["https://openalex.org/I92039509"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Liang Peng","raw_affiliation_strings":["Department of Clinical Laboratory, The Fifth Affiliated Hospital of Guangzhou Medical University, Guangzhou 510700, China;"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Clinical Laboratory, The Fifth Affiliated Hospital of Guangzhou Medical University, Guangzhou 510700, China;","institution_ids":["https://openalex.org/I92039509"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5151851928","display_name":"Song Wu","orcid":null,"observed_orcids":[]},"institutions":[{"id":"https://openalex.org/I200296433","display_name":"Chinese Academy of Medical Sciences & Peking Union Medical College","ror":"https://ror.org/02drdmm93","country_code":"CN","type":"education","lineage":["https://openalex.org/I200296433"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Song Wu","raw_affiliation_strings":["State Key Laboratory of Bioactive Substance and Function of Natural Medicines, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050, China;"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"State Key Laboratory of Bioactive Substance and Function of Natural Medicines, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050, China;","institution_ids":["https://openalex.org/I200296433"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5040382093","display_name":"Jie Xia","orcid":"https://orcid.org/0000-0002-9567-3763","observed_orcids":["https://orcid.org/0000-0002-9567-3763"]},"institutions":[{"id":"https://openalex.org/I200296433","display_name":"Chinese Academy of Medical Sciences & Peking Union Medical College","ror":"https://ror.org/02drdmm93","country_code":"CN","type":"education","lineage":["https://openalex.org/I200296433"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Jie Xia","raw_affiliation_strings":["State Key Laboratory of Bioactive Substance and Function of Natural Medicines, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050, China;"],"raw_orcid":"https://orcid.org/0000-0002-9567-3763","affiliations":[{"raw_affiliation_string":"State Key Laboratory of Bioactive Substance and Function of Natural Medicines, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing 100050, China;","institution_ids":["https://openalex.org/I200296433"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5040382093"],"corresponding_institution_ids":["https://openalex.org/I200296433"],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.7782999873161316,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.7782999873161316,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10147","display_name":"Antibiotic Resistance in Bacteria","score":0.12700000405311584,"subfield":{"id":"https://openalex.org/subfields/2726","display_name":"Microbiology (medical)"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T13160","display_name":"Synthesis and Biological Evaluation","score":0.0284000001847744,"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/msba","display_name":"MsbA","score":0.9800000190734863},{"id":"https://openalex.org/keywords/acinetobacter-baumannii","display_name":"Acinetobacter baumannii","score":0.9789999723434448},{"id":"https://openalex.org/keywords/lipopolysaccharide-biosynthesis","display_name":"lipopolysaccharide biosynthesis","score":0.9070000052452087},{"id":"https://openalex.org/keywords/antibiotic-discovery","display_name":"antibiotic discovery","score":0.5299999713897705},{"id":"https://openalex.org/keywords/deep-reinforcement-learning","display_name":"deep reinforcement learning","score":0.6330000162124634},{"id":"https://openalex.org/keywords/ai-driven-drug-design","display_name":"AI-driven drug design","score":0.7889999747276306},{"id":"https://openalex.org/keywords/carbapenem-resistance","display_name":"carbapenem resistance","score":0.8109999895095825},{"id":"https://openalex.org/keywords/substrate-binding-site","display_name":"substrate binding site","score":0.8679999709129333},{"id":"https://openalex.org/keywords/atpase-activity","display_name":"ATPase activity","score":0.7950000166893005},{"id":"https://openalex.org/keywords/drug-resistance","display_name":"drug resistance","score":0.34299999475479126},{"id":"https://openalex.org/keywords/gram-negative-bacteria","display_name":"Gram-negative bacteria","score":0.5049999952316284}],"concepts":[{"id":"https://openalex.org/C2776315533","wikidata":"https://www.wikidata.org/wiki/Q3241189","display_name":"Acinetobacter baumannii","level":4,"score":0.8184000253677368},{"id":"https://openalex.org/C501593827","wikidata":"https://www.wikidata.org/wiki/Q12187","display_name":"Antibiotics","level":2,"score":0.7168999910354614},{"id":"https://openalex.org/C57992300","wikidata":"https://www.wikidata.org/wiki/Q2066956","display_name":"Potency","level":3,"score":0.5827999711036682},{"id":"https://openalex.org/C207001950","wikidata":"https://www.wikidata.org/wiki/Q141124","display_name":"In vivo","level":2,"score":0.5759000182151794},{"id":"https://openalex.org/C89423630","wikidata":"https://www.wikidata.org/wiki/Q7193","display_name":"Microbiology","level":1,"score":0.5217000246047974},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.47350001335144043},{"id":"https://openalex.org/C523546767","wikidata":"https://www.wikidata.org/wiki/Q10876","display_name":"Bacteria","level":2,"score":0.444599986076355},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4368000030517578},{"id":"https://openalex.org/C2776120743","wikidata":"https://www.wikidata.org/wiki/Q3271540","display_name":"Mechanism of action","level":3,"score":0.4052000045776367},{"id":"https://openalex.org/C2778754761","wikidata":"https://www.wikidata.org/wiki/Q421804","display_name":"Lipopolysaccharide","level":2,"score":0.40209999680519104},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.400299996137619},{"id":"https://openalex.org/C2779902561","wikidata":"https://www.wikidata.org/wiki/Q471706","display_name":"Hemolysis","level":2,"score":0.38580000400543213},{"id":"https://openalex.org/C94665300","wikidata":"https://www.wikidata.org/wiki/Q63391344","display_name":"Antibiotic resistance","level":3,"score":0.38119998574256897},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.3783999979496002},{"id":"https://openalex.org/C109316439","wikidata":"https://www.wikidata.org/wiki/Q246181","display_name":"Cytotoxicity","level":3,"score":0.37290000915527344},{"id":"https://openalex.org/C114851261","wikidata":"https://www.wikidata.org/wiki/Q12147416","display_name":"Drug resistance","level":2,"score":0.3440999984741211},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.34360000491142273},{"id":"https://openalex.org/C60987743","wikidata":"https://www.wikidata.org/wiki/Q1460232","display_name":"Virulence","level":3,"score":0.32100000977516174},{"id":"https://openalex.org/C4937899","wikidata":"https://www.wikidata.org/wiki/Q68541106","display_name":"Antimicrobial","level":2,"score":0.3118000030517578},{"id":"https://openalex.org/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.3095000088214874},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.3091999888420105},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.28200000524520874},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.2752000093460083},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.27379998564720154},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.2669000029563904},{"id":"https://openalex.org/C146587185","wikidata":"https://www.wikidata.org/wiki/Q258248","display_name":"Bacterial outer membrane","level":4,"score":0.26570001244544983},{"id":"https://openalex.org/C2776051709","wikidata":"https://www.wikidata.org/wiki/Q632006","display_name":"Gram-negative bacteria","level":4,"score":0.2623000144958496},{"id":"https://openalex.org/C133936738","wikidata":"https://www.wikidata.org/wiki/Q643839","display_name":"Multiple drug resistance","level":3,"score":0.25369998812675476},{"id":"https://openalex.org/C89611455","wikidata":"https://www.wikidata.org/wiki/Q6804646","display_name":"Mechanism (biology)","level":2,"score":0.2513999938964844},{"id":"https://openalex.org/C64778159","wikidata":"https://www.wikidata.org/wiki/Q271021","display_name":"Cephalosporin","level":3,"score":0.25110000371932983},{"id":"https://openalex.org/C3019249092","wikidata":"https://www.wikidata.org/wiki/Q274493","display_name":"Antibacterial agent","level":3,"score":0.2502000033855438}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.64898/2026.09.12.751098","doi":"https://doi.org/10.64898/2026.09.12.751098","is_oa":true,"landing_page_url":"https://doi.org/10.64898/2026.09.12.751098","pdf_url":"https://www.biorxiv.org/content/biorxiv/early/2026/09/15/2026.09.12.751098.full.pdf","source":{"id":"https://openalex.org/S4306402567","display_name":"bioRxiv (Cold Spring Harbor Laboratory)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I2750212522","host_organization_name":"Cold Spring Harbor Laboratory","host_organization_lineage":["https://openalex.org/I2750212522"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":"bioRxiv","raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.64898/2026.09.12.751098","doi":"https://doi.org/10.64898/2026.09.12.751098","is_oa":true,"landing_page_url":"https://doi.org/10.64898/2026.09.12.751098","pdf_url":"https://www.biorxiv.org/content/biorxiv/early/2026/09/15/2026.09.12.751098.full.pdf","source":{"id":"https://openalex.org/S4306402567","display_name":"bioRxiv (Cold Spring Harbor Laboratory)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I2750212522","host_organization_name":"Cold Spring Harbor Laboratory","host_organization_lineage":["https://openalex.org/I2750212522"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":"bioRxiv","raw_type":"posted-content"},"sustainable_development_goals":[{"score":0.8371999859809875,"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being"}],"study_designs":[],"awards":[{"id":"https://openalex.org/G1073341836","display_name":null,"funder_award_id":"2021-I2M-1-069","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G2189254766","display_name":null,"funder_award_id":"32322004","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"},{"id":"https://openalex.org/G4530760485","display_name":null,"funder_award_id":"2021-I2M-1","funder_id":"https://openalex.org/F4320323137","funder_display_name":"Chinese Academy of Medical Sciences"},{"id":"https://openalex.org/G5484890477","display_name":null,"funder_award_id":"2021-I2M-1-069","funder_id":"https://openalex.org/F4320323137","funder_display_name":"Chinese Academy of Medical Sciences"},{"id":"https://openalex.org/G677179758","display_name":null,"funder_award_id":"U22A20338","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/F4320323137","display_name":"Chinese Academy of Medical Sciences","ror":"https://ror.org/03cve4549"},{"id":"https://openalex.org/F4320326853","display_name":"Peking Union Medical College","ror":"https://ror.org/02drdmm93"},{"id":"https://openalex.org/F4320327605","display_name":"Southern University of Science and Technology","ror":null}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W7213236266.pdf","grobid_xml":"https://content.openalex.org/works/W7213236266.grobid-xml"},"referenced_works_count":1,"referenced_works":["https://openalex.org/W4319164354"],"related_works":["https://openalex.org/W4415823615","https://openalex.org/W4409325313","https://openalex.org/W4389021159","https://openalex.org/W4378212018","https://openalex.org/W4379647608","https://openalex.org/W4213035959","https://openalex.org/W4401736040","https://openalex.org/W2056383020","https://openalex.org/W4411779096","https://openalex.org/W4303856877"],"abstract_inverted_index":{"Abstract":[0],"Antibiotics":[1],"with":[2],"new":[3,35],"mechanisms":[4],"are":[5],"highly":[6],"pursued":[7],"to":[8,33,94,111,185],"address":[9],"the":[10,25,62,69,95,143,170,176,186],"threat":[11],"of":[12,24,37,54,97,172,178,190],"infections":[13],"caused":[14],"by":[15,146,182],"drug-resistant":[16],"Gram-negative":[17],"bacteria.":[18],"Targeting":[19],"MsbA,":[20],"a":[21,30,201,212],"key":[22],"protein":[23],"lipopolysaccharide":[26],"biosynthesis":[27],"pathway,":[28],"represents":[29],"promising":[31,64],"strategy":[32],"discover":[34],"classes":[36],"antibiotics.":[38],"However,":[39],"currently":[40],"available":[41],"MsbA-targeted":[42,202],"molecules":[43],"either":[44],"lack":[45],"sufficient":[46],"potency":[47,110],"or":[48],"have":[49,199],"unfavorable":[50],"properties,":[51],"necessitating":[52],"expansion":[53],"chemical":[55,86],"space.":[56],"In":[57,130],"this":[58],"study,":[59],"we":[60,198],"chose":[61],"most":[63],"cerastecin":[65],"Cpd":[66],"4":[67],"as":[68,123,125],"template,":[70],"and":[71,80,88,118,121,160,174,192],"used":[72],"two":[73],"Artificial":[74],"Intelligence":[75],"(AI)-based":[76],"tools,":[77],"i.e.":[78],"Link-INVENT":[79],"AutoMolDesigner":[81],"for":[82,100,113,214],"molecular":[83,155],"design,":[84,209],"performed":[85],"derivatization":[87],"antibacterial":[89],"activity":[90],"evaluation,":[91],"which":[92,210],"led":[93],"discovery":[96],"Y-11":[98,107,136,168,205],"(MIC":[99],"A.":[101,115,147],"baumannii":[102,116,148],":":[103],"0.5":[104],"\u03bcg/mL).":[105],"Encouragingly,":[106],"showed":[108],"equivalent":[109],"Cpd4":[112],"carbapenem-resistant":[114],",":[117],"less":[119],"cytotoxicity":[120],"hemolysis":[122],"well":[124],"lower":[126],"spontaneous":[127],"resistance":[128],"frequency.":[129],"vivo":[131],"efficacy":[132],"study":[133,153],"demonstrated":[134],"that":[135,167],"could":[137],"effectively":[138],"reduce":[139],"bacterial":[140],"loads":[141],"in":[142],"mice":[144],"infected":[145],".":[149],"The":[150],"following":[151],"mechanism":[152],"including":[154],"dynamics":[156],"simulation,":[157],"biochemical":[158],"assay,":[159],"transmission":[161],"electron":[162],"microscope":[163],"(TEM)":[164],"analysis":[165],"suggested":[166],"inhibited":[169],"transport":[171],"lipooligosaccharide":[173],"impaired":[175],"formation":[177],"outer":[179],"membrane,":[180],"probably":[181],"competitively":[183],"binding":[184,188],"substrate":[187],"site":[189],"MsbA":[191],"modulating":[193],"ATPase":[194],"activity.":[195],"Taken":[196],"together,":[197],"discovered":[200],"small":[203],"molecule":[204],"via":[206],"AI-driven":[207],"drug":[208],"provides":[211],"foundation":[213],"future":[215],"antibiotic":[216],"development.":[217],"Graphical":[218],"abstract":[219]},"counts_by_year":[],"updated_date":"2026-11-05T12:25:35.769452","created_date":"2026-09-16T00:00:00"}
