{"id":"https://openalex.org/W4290033776","doi":"https://doi.org/10.1007/s10822-022-00468-z","title":"Des3PI: a fragment-based approach to design cyclic peptides targeting protein\u2013protein interactions","display_name":"Des3PI: a fragment-based approach to design cyclic peptides targeting protein\u2013protein interactions","publication_year":2022,"publication_date":"2022-08-01","ids":{"openalex":"https://openalex.org/W4290033776","doi":"https://doi.org/10.1007/s10822-022-00468-z","pmid":"https://pubmed.ncbi.nlm.nih.gov/35932404"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-022-00468-z","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-022-00468-z","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","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/A5005531616","display_name":"Maxence Delaunay","orcid":null},"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/I277688954","display_name":"Universit\u00e9 Paris-Saclay","ror":"https://ror.org/03xjwb503","country_code":"FR","type":"education","lineage":["https://openalex.org/I277688954"]},{"id":"https://openalex.org/I4405257289","display_name":"Biomol\u00e9cules : Conception, Isolement, Synth\u00e8se","ror":"https://ror.org/053t9n429","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I277688954","https://openalex.org/I4210142324","https://openalex.org/I4405257289"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Maxence Delaunay","raw_affiliation_strings":["BioCIS, Universit\u00e9 Paris-Saclay, CNRS, 5 rue Jean-Baptiste Cl\u00e9ment, 92290, Ch\u00e2tenay-Malabry, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"BioCIS, Universit\u00e9 Paris-Saclay, CNRS, 5 rue Jean-Baptiste Cl\u00e9ment, 92290, Ch\u00e2tenay-Malabry, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I277688954","https://openalex.org/I4405257289"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5086614323","display_name":"T\u00e2p Ha\u2010Duong","orcid":"https://orcid.org/0000-0002-0847-2948"},"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/I277688954","display_name":"Universit\u00e9 Paris-Saclay","ror":"https://ror.org/03xjwb503","country_code":"FR","type":"education","lineage":["https://openalex.org/I277688954"]},{"id":"https://openalex.org/I4405257289","display_name":"Biomol\u00e9cules : Conception, Isolement, Synth\u00e8se","ror":"https://ror.org/053t9n429","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I277688954","https://openalex.org/I4210142324","https://openalex.org/I4405257289"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"T\u00e2p Ha-Duong","raw_affiliation_strings":["BioCIS, Universit\u00e9 Paris-Saclay, CNRS, 5 rue Jean-Baptiste Cl\u00e9ment, 92290, Ch\u00e2tenay-Malabry, France. tap.ha-duong@universite-paris-saclay.fr","BioCIS, Universit\u00e9 Paris-Saclay, CNRS, 5 rue Jean-Baptiste Cl\u00e9ment, 92290, Ch\u00e2tenay-Malabry, France"],"raw_orcid":"https://orcid.org/0000-0002-0847-2948","affiliations":[{"raw_affiliation_string":"BioCIS, Universit\u00e9 Paris-Saclay, CNRS, 5 rue Jean-Baptiste Cl\u00e9ment, 92290, Ch\u00e2tenay-Malabry, France. tap.ha-duong@universite-paris-saclay.fr","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I277688954","https://openalex.org/I4405257289"]},{"raw_affiliation_string":"BioCIS, Universit\u00e9 Paris-Saclay, CNRS, 5 rue Jean-Baptiste Cl\u00e9ment, 92290, Ch\u00e2tenay-Malabry, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I277688954","https://openalex.org/I4405257289"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5086614323"],"corresponding_institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I277688954","https://openalex.org/I4405257289"],"apc_list":{"value":3690,"currency":"USD","value_usd":3690},"apc_paid":null,"fwci":0.548,"has_fulltext":false,"cited_by_count":9,"citation_normalized_percentile":{"value":0.60428956,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"36","issue":"8","first_page":"605","last_page":"621"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9991999864578247,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9991999864578247,"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/T13326","display_name":"Biochemical and Structural Characterization","score":0.9991999864578247,"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":0.9979000091552734,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.7127514481544495},{"id":"https://openalex.org/keywords/peptide","display_name":"Peptide","score":0.7020734548568726},{"id":"https://openalex.org/keywords/amino-acid","display_name":"Amino acid","score":0.6377226710319519},{"id":"https://openalex.org/keywords/context","display_name":"Context (archaeology)","score":0.624853253364563},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5516673922538757},{"id":"https://openalex.org/keywords/small-molecule","display_name":"Small molecule","score":0.508955717086792},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5070352554321289},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.4809083938598633},{"id":"https://openalex.org/keywords/fragment","display_name":"Fragment (logic)","score":0.4591926634311676},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.4536218047142029},{"id":"https://openalex.org/keywords/target-protein","display_name":"Target protein","score":0.44597768783569336},{"id":"https://openalex.org/keywords/protein\u2013protein-interaction","display_name":"Protein\u2013protein interaction","score":0.43768078088760376},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.4097834825515747},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2646266222000122},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.20196333527565002},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.07655531167984009}],"concepts":[{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.7127514481544495},{"id":"https://openalex.org/C2779281246","wikidata":"https://www.wikidata.org/wiki/Q172847","display_name":"Peptide","level":2,"score":0.7020734548568726},{"id":"https://openalex.org/C515207424","wikidata":"https://www.wikidata.org/wiki/Q8066","display_name":"Amino acid","level":2,"score":0.6377226710319519},{"id":"https://openalex.org/C2779343474","wikidata":"https://www.wikidata.org/wiki/Q3109175","display_name":"Context (archaeology)","level":2,"score":0.624853253364563},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5516673922538757},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.508955717086792},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5070352554321289},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.4809083938598633},{"id":"https://openalex.org/C2776235265","wikidata":"https://www.wikidata.org/wiki/Q18392052","display_name":"Fragment (logic)","level":2,"score":0.4591926634311676},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.4536218047142029},{"id":"https://openalex.org/C2780430158","wikidata":"https://www.wikidata.org/wiki/Q7685902","display_name":"Target protein","level":3,"score":0.44597768783569336},{"id":"https://openalex.org/C11804247","wikidata":"https://www.wikidata.org/wiki/Q896177","display_name":"Protein\u2013protein interaction","level":2,"score":0.43768078088760376},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.4097834825515747},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2646266222000122},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.20196333527565002},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.07655531167984009},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010456","descriptor_name":"Peptides, Cyclic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D010456","descriptor_name":"Peptides, Cyclic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D010456","descriptor_name":"Peptides, Cyclic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D017433","descriptor_name":"Protein Structure, Secondary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017433","descriptor_name":"Protein Structure, Secondary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017433","descriptor_name":"Protein Structure, Secondary","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D064549","descriptor_name":"Myeloid Cell Leukemia Sequence 1 Protein","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D064549","descriptor_name":"Myeloid Cell Leukemia Sequence 1 Protein","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D064549","descriptor_name":"Myeloid Cell Leukemia Sequence 1 Protein","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-022-00468-z","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-022-00468-z","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:35932404","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/35932404","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 computer-aided molecular design","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":63,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1195955210","https://openalex.org/W1776709535","https://openalex.org/W1963704941","https://openalex.org/W1969350101","https://openalex.org/W1991794210","https://openalex.org/W1992006348","https://openalex.org/W1992450378","https://openalex.org/W1996779121","https://openalex.org/W2012575827","https://openalex.org/W2016447529","https://openalex.org/W2017196167","https://openalex.org/W2017508122","https://openalex.org/W2035687084","https://openalex.org/W2037535298","https://openalex.org/W2041755933","https://openalex.org/W2059013803","https://openalex.org/W2069779875","https://openalex.org/W2072201965","https://openalex.org/W2081544276","https://openalex.org/W2081693079","https://openalex.org/W2105649494","https://openalex.org/W2106605095","https://openalex.org/W2115167726","https://openalex.org/W2115607919","https://openalex.org/W2118331478","https://openalex.org/W2132629607","https://openalex.org/W2134967712","https://openalex.org/W2145501898","https://openalex.org/W2147993766","https://openalex.org/W2162445214","https://openalex.org/W2174725453","https://openalex.org/W2345898800","https://openalex.org/W2409753322","https://openalex.org/W2474799636","https://openalex.org/W2509534561","https://openalex.org/W2509654229","https://openalex.org/W2565789529","https://openalex.org/W2569303361","https://openalex.org/W2593436234","https://openalex.org/W2724823461","https://openalex.org/W2791044532","https://openalex.org/W2803160513","https://openalex.org/W2805587821","https://openalex.org/W2885622767","https://openalex.org/W2888266652","https://openalex.org/W2912930263","https://openalex.org/W2917486756","https://openalex.org/W2926867935","https://openalex.org/W2947565417","https://openalex.org/W2948988173","https://openalex.org/W2967252440","https://openalex.org/W2972880929","https://openalex.org/W2973482184","https://openalex.org/W2978765604","https://openalex.org/W2989052455","https://openalex.org/W2998731295","https://openalex.org/W3003257820","https://openalex.org/W3091997539","https://openalex.org/W3103145119","https://openalex.org/W3171620497","https://openalex.org/W4245530269","https://openalex.org/W4248107770"],"related_works":["https://openalex.org/W2161203845","https://openalex.org/W2133377333","https://openalex.org/W4385476887","https://openalex.org/W2038305083","https://openalex.org/W3135576859","https://openalex.org/W2146549829","https://openalex.org/W2087714175","https://openalex.org/W2142297263","https://openalex.org/W2519633644","https://openalex.org/W3146222941"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":1}],"updated_date":"2026-08-12T07:12:00.856984","created_date":"2022-08-06T00:00:00"}