{"id":"https://openalex.org/W4387568030","doi":"https://doi.org/10.1021/acs.jcim.3c00865","title":"Exploring a Structural Data Mining Approach to Design Linkers for Head-to-Tail Peptide Cyclization","display_name":"Exploring a Structural Data Mining Approach to Design Linkers for Head-to-Tail Peptide Cyclization","publication_year":2023,"publication_date":"2023-10-12","ids":{"openalex":"https://openalex.org/W4387568030","doi":"https://doi.org/10.1021/acs.jcim.3c00865","pmid":"https://pubmed.ncbi.nlm.nih.gov/37827517"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c00865","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00865","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c00865","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":"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 Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c00865","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5040990618","display_name":"Yasaman Karami","orcid":"https://orcid.org/0000-0001-8413-2665"},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I154526488","display_name":"Inserm","ror":"https://ror.org/02vjkv261","country_code":"FR","type":"government","lineage":["https://openalex.org/I154526488"]},{"id":"https://openalex.org/I204730241","display_name":"Universit\u00e9 Paris Cit\u00e9","ror":"https://ror.org/05f82e368","country_code":"FR","type":"education","lineage":["https://openalex.org/I204730241"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Yasaman Karami","raw_affiliation_strings":["Universit\u00e9 Paris Cit\u00e9, CNRS UMR 8251, INSERM ERL U1133, 75013 Paris, France"],"raw_orcid":"https://orcid.org/0000-0001-8413-2665","affiliations":[{"raw_affiliation_string":"Universit\u00e9 Paris Cit\u00e9, CNRS UMR 8251, INSERM ERL U1133, 75013 Paris, France","institution_ids":["https://openalex.org/I154526488","https://openalex.org/I204730241","https://openalex.org/I1294671590"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046855548","display_name":"Samuel Murail","orcid":"https://orcid.org/0000-0002-3842-5333"},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I154526488","display_name":"Inserm","ror":"https://ror.org/02vjkv261","country_code":"FR","type":"government","lineage":["https://openalex.org/I154526488"]},{"id":"https://openalex.org/I204730241","display_name":"Universit\u00e9 Paris Cit\u00e9","ror":"https://ror.org/05f82e368","country_code":"FR","type":"education","lineage":["https://openalex.org/I204730241"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Samuel Murail","raw_affiliation_strings":["Universit\u00e9 Paris Cit\u00e9, CNRS UMR 8251, INSERM ERL U1133, 75013 Paris, France"],"raw_orcid":"https://orcid.org/0000-0002-3842-5333","affiliations":[{"raw_affiliation_string":"Universit\u00e9 Paris Cit\u00e9, CNRS UMR 8251, INSERM ERL U1133, 75013 Paris, France","institution_ids":["https://openalex.org/I154526488","https://openalex.org/I204730241","https://openalex.org/I1294671590"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067255288","display_name":"Julien Giribaldi","orcid":"https://orcid.org/0000-0002-4273-3080"},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I19894307","display_name":"Universit\u00e9 de Montpellier","ror":"https://ror.org/051escj72","country_code":"FR","type":"education","lineage":["https://openalex.org/I19894307"]},{"id":"https://openalex.org/I4210145258","display_name":"Institut des Biomol\u00e9cules Max Mousseron","ror":"https://ror.org/05d1e6v30","country_code":"FR","type":"facility","lineage":["https://openalex.org/I11935315","https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I19894307","https://openalex.org/I4210128300","https://openalex.org/I4210145258"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Julien Giribaldi","raw_affiliation_strings":["Institut des Biomol\u00e9cules Max Mousseron, UMR 5247, Universit\u00e9 de Montpellier-CNRS, 34293 Montpellier, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institut des Biomol\u00e9cules Max Mousseron, UMR 5247, Universit\u00e9 de Montpellier-CNRS, 34293 Montpellier, France","institution_ids":["https://openalex.org/I4210145258","https://openalex.org/I19894307","https://openalex.org/I1294671590"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032653668","display_name":"Benjamin Lefranc","orcid":"https://orcid.org/0000-0002-0367-2414"},"institutions":[{"id":"https://openalex.org/I154526488","display_name":"Inserm","ror":"https://ror.org/02vjkv261","country_code":"FR","type":"government","lineage":["https://openalex.org/I154526488"]},{"id":"https://openalex.org/I62396329","display_name":"Universit\u00e9 de Rouen Normandie","ror":"https://ror.org/03nhjew95","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918","https://openalex.org/I62396329"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Benjamin Lefranc","raw_affiliation_strings":["Universit\u00e9 de Rouen Normandie, INSERM U1239 NorDiC, Neuroendocrine, Endocrine and Germinal Differentiation and Communication, INSERM US51 HeRacLeS, F-76000 Rouen, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universit\u00e9 de Rouen Normandie, INSERM U1239 NorDiC, Neuroendocrine, Endocrine and Germinal Differentiation and Communication, INSERM US51 HeRacLeS, F-76000 Rouen, France","institution_ids":["https://openalex.org/I62396329","https://openalex.org/I154526488"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027047866","display_name":"Florian Defontaine","orcid":null},"institutions":[{"id":"https://openalex.org/I4392021186","display_name":"Communication Bact\u00e9rienne et Strat\u00e9gie Anti-infectieuses","ror":"https://ror.org/03sny2w29","country_code":null,"type":"facility","lineage":["https://openalex.org/I4210105918","https://openalex.org/I4210105918","https://openalex.org/I4392021186","https://openalex.org/I62396329","https://openalex.org/I98702875"]},{"id":"https://openalex.org/I62396329","display_name":"Universit\u00e9 de Rouen Normandie","ror":"https://ror.org/03nhjew95","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918","https://openalex.org/I62396329"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Florian Defontaine","raw_affiliation_strings":["Universit\u00e9 de Rouen Normandie, UR CBSA, Research Unit Bacterial Communication and Anti-infectious Strategies, 27000 Evreux, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universit\u00e9 de Rouen Normandie, UR CBSA, Research Unit Bacterial Communication and Anti-infectious Strategies, 27000 Evreux, France","institution_ids":["https://openalex.org/I62396329","https://openalex.org/I4392021186"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028592836","display_name":"Olivier Lesouhaitier","orcid":"https://orcid.org/0000-0001-8235-8919"},"institutions":[{"id":"https://openalex.org/I4392021186","display_name":"Communication Bact\u00e9rienne et Strat\u00e9gie Anti-infectieuses","ror":"https://ror.org/03sny2w29","country_code":null,"type":"facility","lineage":["https://openalex.org/I4210105918","https://openalex.org/I4210105918","https://openalex.org/I4392021186","https://openalex.org/I62396329","https://openalex.org/I98702875"]},{"id":"https://openalex.org/I62396329","display_name":"Universit\u00e9 de Rouen Normandie","ror":"https://ror.org/03nhjew95","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918","https://openalex.org/I62396329"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Olivier Lesouhaitier","raw_affiliation_strings":["Universit\u00e9 de Rouen Normandie, UR CBSA, Research Unit Bacterial Communication and Anti-infectious Strategies, 27000 Evreux, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universit\u00e9 de Rouen Normandie, UR CBSA, Research Unit Bacterial Communication and Anti-infectious Strategies, 27000 Evreux, France","institution_ids":["https://openalex.org/I62396329","https://openalex.org/I4392021186"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5003657445","display_name":"J\u00e9r\u00f4me Leprince","orcid":"https://orcid.org/0000-0002-7814-9927"},"institutions":[{"id":"https://openalex.org/I154526488","display_name":"Inserm","ror":"https://ror.org/02vjkv261","country_code":"FR","type":"government","lineage":["https://openalex.org/I154526488"]},{"id":"https://openalex.org/I62396329","display_name":"Universit\u00e9 de Rouen Normandie","ror":"https://ror.org/03nhjew95","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210105918","https://openalex.org/I62396329"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"J\u00e9r\u00f4me Leprince","raw_affiliation_strings":["Universit\u00e9 de Rouen Normandie, INSERM U1239 NorDiC, Neuroendocrine, Endocrine and Germinal Differentiation and Communication, INSERM US51 HeRacLeS, F-76000 Rouen, France"],"raw_orcid":"https://orcid.org/0000-0002-7814-9927","affiliations":[{"raw_affiliation_string":"Universit\u00e9 de Rouen Normandie, INSERM U1239 NorDiC, Neuroendocrine, Endocrine and Germinal Differentiation and Communication, INSERM US51 HeRacLeS, F-76000 Rouen, France","institution_ids":["https://openalex.org/I62396329","https://openalex.org/I154526488"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5107346780","display_name":"Sjoerd de Vries","orcid":"https://orcid.org/0000-0001-8340-047X"},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I154526488","display_name":"Inserm","ror":"https://ror.org/02vjkv261","country_code":"FR","type":"government","lineage":["https://openalex.org/I154526488"]},{"id":"https://openalex.org/I204730241","display_name":"Universit\u00e9 Paris Cit\u00e9","ror":"https://ror.org/05f82e368","country_code":"FR","type":"education","lineage":["https://openalex.org/I204730241"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"Sjoerd de Vries","raw_affiliation_strings":["Universit\u00e9 Paris Cit\u00e9, CNRS UMR 8251, INSERM ERL U1133, 75013 Paris, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universit\u00e9 Paris Cit\u00e9, CNRS UMR 8251, INSERM ERL U1133, 75013 Paris, France","institution_ids":["https://openalex.org/I154526488","https://openalex.org/I204730241","https://openalex.org/I1294671590"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5002795410","display_name":"Pierre Tuff\u00e9ry","orcid":"https://orcid.org/0000-0003-1033-9895"},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I154526488","display_name":"Inserm","ror":"https://ror.org/02vjkv261","country_code":"FR","type":"government","lineage":["https://openalex.org/I154526488"]},{"id":"https://openalex.org/I204730241","display_name":"Universit\u00e9 Paris Cit\u00e9","ror":"https://ror.org/05f82e368","country_code":"FR","type":"education","lineage":["https://openalex.org/I204730241"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"Pierre Tuff\u00e9ry","raw_affiliation_strings":["Universit\u00e9 Paris Cit\u00e9, CNRS UMR 8251, INSERM ERL U1133, 75013 Paris, France"],"raw_orcid":"https://orcid.org/0000-0003-1033-9895","affiliations":[{"raw_affiliation_string":"Universit\u00e9 Paris Cit\u00e9, CNRS UMR 8251, INSERM ERL U1133, 75013 Paris, France","institution_ids":["https://openalex.org/I154526488","https://openalex.org/I204730241","https://openalex.org/I1294671590"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":9,"corresponding_author_ids":["https://openalex.org/A5002795410","https://openalex.org/A5107346780"],"corresponding_institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I154526488","https://openalex.org/I204730241"],"apc_list":null,"apc_paid":null,"fwci":1.2766,"has_fulltext":true,"cited_by_count":9,"citation_normalized_percentile":{"value":0.80443643,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":99},"biblio":{"volume":"63","issue":"20","first_page":"6436","last_page":"6450"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T13326","display_name":"Biochemical and Structural Characterization","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/T13326","display_name":"Biochemical and Structural Characterization","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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.996399998664856,"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/T10602","display_name":"Glycosylation and Glycoproteins Research","score":0.9865000247955322,"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/peptide","display_name":"Peptide","score":0.561227023601532},{"id":"https://openalex.org/keywords/head","display_name":"Head (geology)","score":0.5470512509346008},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4672909379005432},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4567313492298126},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.42504018545150757},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.41808587312698364},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.3439074456691742},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.25863271951675415},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.1941450834274292}],"concepts":[{"id":"https://openalex.org/C2779281246","wikidata":"https://www.wikidata.org/wiki/Q172847","display_name":"Peptide","level":2,"score":0.561227023601532},{"id":"https://openalex.org/C2780312720","wikidata":"https://www.wikidata.org/wiki/Q5689100","display_name":"Head (geology)","level":2,"score":0.5470512509346008},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4672909379005432},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4567313492298126},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.42504018545150757},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.41808587312698364},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.3439074456691742},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.25863271951675415},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1941450834274292},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000596","descriptor_name":"Amino Acids","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000596","descriptor_name":"Amino Acids","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000596","descriptor_name":"Amino Acids","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000596","descriptor_name":"Amino Acids","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003500","descriptor_name":"Cyclization","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003500","descriptor_name":"Cyclization","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003500","descriptor_name":"Cyclization","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003500","descriptor_name":"Cyclization","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"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":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D010456","descriptor_name":"Peptides, Cyclic","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D010456","descriptor_name":"Peptides, Cyclic","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D010456","descriptor_name":"Peptides, Cyclic","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D010456","descriptor_name":"Peptides, Cyclic","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.3c00865","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00865","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c00865","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":"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 Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:37827517","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37827517","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},{"id":"pmh:oai:HAL:hal-04406845v1","is_oa":true,"landing_page_url":"https://hal.science/hal-04406845","pdf_url":"https://hal.science/hal-04406845v1/document","source":{"id":"https://openalex.org/S4306402512","display_name":"HAL (Le Centre pour la Communication Scientifique Directe)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1294671590","host_organization_name":"Centre National de la Recherche Scientifique","host_organization_lineage":["https://openalex.org/I1294671590"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Information and Modeling, 2023, 63 (20), pp.6436-6450. ⟨10.1021/acs.jcim.3c00865⟩","raw_type":"Journal articles"},{"id":"pmh:oai:pubmedcentral.nih.gov:10599322","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/10599322","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC10599322/pdf/ci3c00865.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.3c00865","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00865","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c00865","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":"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 Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1848482737","display_name":null,"funder_award_id":"ANR-10-BINF-0003","funder_id":"https://openalex.org/F4320320883","funder_display_name":"Agence Nationale de la Recherche"},{"id":"https://openalex.org/G4270883729","display_name":null,"funder_award_id":"U 1133","funder_id":"https://openalex.org/F4320320893","funder_display_name":"Institut National de la Sant\u00e9 et de la Recherche M\u00e9dicale"},{"id":"https://openalex.org/G7240651115","display_name":null,"funder_award_id":"ANR-10","funder_id":"https://openalex.org/F4320320883","funder_display_name":"Agence Nationale de la Recherche"},{"id":"https://openalex.org/G8084849075","display_name":null,"funder_award_id":"ANR-14-2011-IFB","funder_id":"https://openalex.org/F4320320883","funder_display_name":"Agence Nationale de la Recherche"}],"funders":[{"id":"https://openalex.org/F4320320883","display_name":"Agence Nationale de la Recherche","ror":"https://ror.org/00rbzpz17"},{"id":"https://openalex.org/F4320320893","display_name":"Institut National de la Sant\u00e9 et de la Recherche M\u00e9dicale","ror":"https://ror.org/02vjkv261"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4387568030.pdf","grobid_xml":"https://content.openalex.org/works/W4387568030.grobid-xml"},"referenced_works_count":83,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1557267582","https://openalex.org/W1864112463","https://openalex.org/W1889703234","https://openalex.org/W1908879639","https://openalex.org/W1913651834","https://openalex.org/W1936621706","https://openalex.org/W1947915931","https://openalex.org/W1969126658","https://openalex.org/W1970858396","https://openalex.org/W1974175820","https://openalex.org/W1976233924","https://openalex.org/W1984687223","https://openalex.org/W1986397265","https://openalex.org/W2005748207","https://openalex.org/W2007804411","https://openalex.org/W2012570576","https://openalex.org/W2015769091","https://openalex.org/W2016447529","https://openalex.org/W2016476145","https://openalex.org/W2020466261","https://openalex.org/W2021269933","https://openalex.org/W2024484952","https://openalex.org/W2027724929","https://openalex.org/W2028533826","https://openalex.org/W2033984338","https://openalex.org/W2042796433","https://openalex.org/W2046151114","https://openalex.org/W2047953384","https://openalex.org/W2054945796","https://openalex.org/W2059326736","https://openalex.org/W2061092707","https://openalex.org/W2061543974","https://openalex.org/W2069273353","https://openalex.org/W2072544252","https://openalex.org/W2078374001","https://openalex.org/W2091614031","https://openalex.org/W2109154308","https://openalex.org/W2113121895","https://openalex.org/W2129153475","https://openalex.org/W2130335200","https://openalex.org/W2130479394","https://openalex.org/W2131192876","https://openalex.org/W2131397686","https://openalex.org/W2134261418","https://openalex.org/W2153153865","https://openalex.org/W2156900111","https://openalex.org/W2162291204","https://openalex.org/W2164795219","https://openalex.org/W2168152640","https://openalex.org/W2204230050","https://openalex.org/W2213165966","https://openalex.org/W2297788108","https://openalex.org/W2313116527","https://openalex.org/W2323889349","https://openalex.org/W2404280981","https://openalex.org/W2424119471","https://openalex.org/W2509534561","https://openalex.org/W2510475640","https://openalex.org/W2520613901","https://openalex.org/W2555870966","https://openalex.org/W2560928691","https://openalex.org/W2586869611","https://openalex.org/W2592629923","https://openalex.org/W2594502287","https://openalex.org/W2737698481","https://openalex.org/W2790073262","https://openalex.org/W2794605220","https://openalex.org/W2802911639","https://openalex.org/W2891175468","https://openalex.org/W2898176971","https://openalex.org/W2945219369","https://openalex.org/W2958691256","https://openalex.org/W2979997670","https://openalex.org/W3005347330","https://openalex.org/W3012537307","https://openalex.org/W3082499071","https://openalex.org/W3091997539","https://openalex.org/W3113351987","https://openalex.org/W3212051308","https://openalex.org/W3213152276","https://openalex.org/W4290033776","https://openalex.org/W6930617540"],"related_works":["https://openalex.org/W3097502728","https://openalex.org/W1526195401","https://openalex.org/W2113206756","https://openalex.org/W4313385292","https://openalex.org/W1759461029","https://openalex.org/W2126989399","https://openalex.org/W2958691256","https://openalex.org/W4205708008","https://openalex.org/W2500981667","https://openalex.org/W2952411060"],"abstract_inverted_index":{"Peptides":[0],"have":[1,130],"recently":[2],"regained":[3],"interest":[4],"as":[5],"therapeutic":[6],"candidates,":[7],"but":[8],"their":[9],"development":[10],"remains":[11],"confronted":[12],"with":[13,33,251],"several":[14],"limitations":[15],"including":[16],"low":[17,59],"bioavailability.":[18],"Backbone":[19],"head-to-tail":[20,162,231,308],"cyclization,":[21],"i.e.,":[22],"setting":[23],"a":[24,80,83,125,170,242,255,270,280,285,290,307,321],"covalent":[25],"peptide":[26,54,102,122,163,188,252,257,262,281],"bond":[27,287],"linking":[28],"the":[29,34,47,77,93,97,100,114,142,174,177,186,203,223,227,261,266,274,303,311],"last":[30],"amino":[31,85,219],"acid":[32,220],"first":[35,224,312],"one,":[36],"is":[37,111,181],"one":[38],"effective":[39,211],"strategy":[40],"of":[41,49,58,79,82,99,118,135,145,176,230,245,293,302,323],"peptide-based":[42,342],"drug":[43,343],"design":[44,78,229,306],"to":[45,87,91,141,159,183,200,209,249,305],"stabilize":[46],"conformation":[48,98,175],"bioactive":[50],"peptides":[51,240],"while":[52],"preserving":[53,96],"properties":[55],"in":[56,124,273,324],"terms":[57],"toxicity,":[60],"binding":[61,275],"affinity,":[62],"target":[63],"selectivity,":[64],"and":[65,103,173,191,218],"preventing":[66],"enzymatic":[67],"degradation.":[68],"Starting":[69],"from":[70,150,206,259,265,300],"an":[71,335],"active":[72],"peptide,":[73,94,179,310],"it":[74,89,180,197],"usually":[75],"requires":[76],"linker":[81,171,213],"few":[84],"acids":[86],"make":[88],"possible":[90,182,199],"cyclize":[92],"possibly":[95],"initial":[101],"not":[104,248],"affecting":[105],"its":[106],"activity.":[107,326],"However,":[108],"very":[109],"little":[110],"known":[112],"about":[113],"sequence\u2013structure":[115],"relationship":[116],"requirements":[117],"designing":[119],"linkers":[120],"for":[121,226,238,340],"cyclization":[123,232],"rational":[126,228],"manner.":[127],"Recently,":[128],"we":[129,155,166,194,235,296],"shown":[131],"that":[132,168,196,288,333],"large-scale":[133],"data-mining":[134],"available":[136],"protein":[137,146,207],"structures":[138,208],"can":[139],"lead":[140],"precise":[143],"identification":[144],"loop":[147],"conformations,":[148],"even":[149],"remote":[151],"structural":[152],"classes.":[153],"Here,":[154],"transpose":[156],"this":[157,237],"approach":[158,336],"linkers,":[160],"allowing":[161],"cyclization.":[164],"First":[165],"show":[167,195],"given":[169],"sequence":[172],"linear":[178,256],"accurately":[184],"predict":[185],"cyclized":[187,263,283,309],"conformation.":[189],"Second,":[190],"more":[192],"importantly,":[193],"seems":[198],"elaborate":[201],"on":[202],"information":[204],"inferred":[205],"propose":[210],"candidate":[212],"sequences":[214],"constrained":[215],"by":[216,284],"length":[217],"composition,":[221],"providing":[222],"framework":[225],"linkers.":[233],"Finally,":[234],"illustrate":[236],"two":[239],"using":[241],"limited":[243],"set":[244],"amino-acids":[246],"likely":[247],"interfere":[250],"function.":[253],"For":[254,277],"derived":[258],"Nrf2,":[260],"starting":[264,299],"experimental":[267],"structure":[268],"showed":[269],"26-fold":[271],"increase":[272],"affinity.":[276],"urotensin":[278,317],"II,":[279],"already":[282],"disulfide":[286],"exerts":[289],"broad":[291],"array":[292],"biological":[294],"activities,":[295],"were":[297],"able,":[298],"models":[301],"structure,":[304],"synthesized":[313],"bicyclic":[314],"14-residue":[315],"long":[316],"II":[318],"analogue,":[319],"showing":[320],"retention":[322],"vitro":[325],"Although":[327],"preliminary,":[328],"our":[329],"results":[330],"strongly":[331],"suggest":[332],"such":[334],"has":[337],"strong":[338],"potential":[339],"cyclic":[341],"design.":[344]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":6},{"year":2024,"cited_by_count":2}],"updated_date":"2026-06-15T08:34:33.830935","created_date":"2025-10-10T00:00:00"}