{"id":"https://openalex.org/W2053548662","doi":"https://doi.org/10.1371/journal.pcbi.1000695","title":"Designing Focused Chemical Libraries Enriched in Protein-Protein Interaction Inhibitors using Machine-Learning Methods","display_name":"Designing Focused Chemical Libraries Enriched in Protein-Protein Interaction Inhibitors using Machine-Learning Methods","publication_year":2010,"publication_date":"2010-03-04","ids":{"openalex":"https://openalex.org/W2053548662","doi":"https://doi.org/10.1371/journal.pcbi.1000695","mag":"2053548662","pmid":"https://pubmed.ncbi.nlm.nih.gov/20221258"},"language":"en","primary_location":{"id":"doi:10.1371/journal.pcbi.1000695","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1000695","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1000695&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLoS Computational Biology","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1000695&type=printable","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5038128553","display_name":"Christelle Reyn\u00e8s","orcid":"https://orcid.org/0000-0001-9536-9051"},"institutions":[{"id":"https://openalex.org/I154526488","display_name":"Inserm","ror":"https://ror.org/02vjkv261","country_code":"FR","type":"funder","lineage":["https://openalex.org/I154526488"]},{"id":"https://openalex.org/I169173203","display_name":"D\u00e9l\u00e9gation Paris 7","ror":"https://ror.org/00bw5n526","country_code":"FR","type":"government","lineage":["https://openalex.org/I154526488","https://openalex.org/I169173203"]},{"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":"Christelle Reyn\u00e8s","raw_affiliation_strings":["Inserm UMR-S 973/MTi, University Paris Diderot, Paris, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Inserm UMR-S 973/MTi, University Paris Diderot, Paris, France","institution_ids":["https://openalex.org/I169173203","https://openalex.org/I154526488","https://openalex.org/I204730241"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053988395","display_name":"H\u00e9l\u00e8ne Host","orcid":null},"institutions":[{"id":"https://openalex.org/I154526488","display_name":"Inserm","ror":"https://ror.org/02vjkv261","country_code":"FR","type":"funder","lineage":["https://openalex.org/I154526488"]},{"id":"https://openalex.org/I2279609970","display_name":"Universit\u00e9 de Lille","ror":"https://ror.org/02kzqn938","country_code":"FR","type":"education","lineage":["https://openalex.org/I2279609970"]},{"id":"https://openalex.org/I2800921988","display_name":"Institut Pasteur de Lille","ror":"https://ror.org/05k9skc85","country_code":"FR","type":"facility","lineage":["https://openalex.org/I2800921988"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"H\u00e9l\u00e8ne Host","raw_affiliation_strings":["CDithem Platform/IGM, Paris, France","Inserm UMR-S 761, Institut Pasteur de Lille, Lille, France","Universit\u00e9 Lille 2, Facult\u00e9 des Sciences Pharmaceutiques et Biologiques, Lille, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CDithem Platform/IGM, Paris, France","institution_ids":[]},{"raw_affiliation_string":"Inserm UMR-S 761, Institut Pasteur de Lille, Lille, France","institution_ids":["https://openalex.org/I2800921988","https://openalex.org/I154526488"]},{"raw_affiliation_string":"Universit\u00e9 Lille 2, Facult\u00e9 des Sciences Pharmaceutiques et Biologiques, Lille, France","institution_ids":["https://openalex.org/I2279609970"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015097541","display_name":"Anne\u2010Claude Camproux","orcid":"https://orcid.org/0000-0001-8821-9952"},"institutions":[{"id":"https://openalex.org/I169173203","display_name":"D\u00e9l\u00e9gation Paris 7","ror":"https://ror.org/00bw5n526","country_code":"FR","type":"government","lineage":["https://openalex.org/I154526488","https://openalex.org/I169173203"]},{"id":"https://openalex.org/I154526488","display_name":"Inserm","ror":"https://ror.org/02vjkv261","country_code":"FR","type":"funder","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":"Anne-Claude Camproux","raw_affiliation_strings":["Inserm UMR-S 973/MTi, University Paris Diderot, Paris, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Inserm UMR-S 973/MTi, University Paris Diderot, Paris, France","institution_ids":["https://openalex.org/I169173203","https://openalex.org/I154526488","https://openalex.org/I204730241"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018354216","display_name":"Guillaume Laconde","orcid":"https://orcid.org/0000-0001-5577-6111"},"institutions":[{"id":"https://openalex.org/I2800921988","display_name":"Institut Pasteur de Lille","ror":"https://ror.org/05k9skc85","country_code":"FR","type":"facility","lineage":["https://openalex.org/I2800921988"]},{"id":"https://openalex.org/I154526488","display_name":"Inserm","ror":"https://ror.org/02vjkv261","country_code":"FR","type":"funder","lineage":["https://openalex.org/I154526488"]},{"id":"https://openalex.org/I2279609970","display_name":"Universit\u00e9 de Lille","ror":"https://ror.org/02kzqn938","country_code":"FR","type":"education","lineage":["https://openalex.org/I2279609970"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Guillaume Laconde","raw_affiliation_strings":["CDithem Platform/IGM, Paris, France","Inserm UMR-S 761, Institut Pasteur de Lille, Lille, France","Universit\u00e9 Lille 2, Facult\u00e9 des Sciences Pharmaceutiques et Biologiques, Lille, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CDithem Platform/IGM, Paris, France","institution_ids":[]},{"raw_affiliation_string":"Inserm UMR-S 761, Institut Pasteur de Lille, Lille, France","institution_ids":["https://openalex.org/I2800921988","https://openalex.org/I154526488"]},{"raw_affiliation_string":"Universit\u00e9 Lille 2, Facult\u00e9 des Sciences Pharmaceutiques et Biologiques, Lille, France","institution_ids":["https://openalex.org/I2279609970"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051979702","display_name":"Florence Leroux","orcid":"https://orcid.org/0000-0003-0554-873X"},"institutions":[{"id":"https://openalex.org/I2800921988","display_name":"Institut Pasteur de Lille","ror":"https://ror.org/05k9skc85","country_code":"FR","type":"facility","lineage":["https://openalex.org/I2800921988"]},{"id":"https://openalex.org/I154526488","display_name":"Inserm","ror":"https://ror.org/02vjkv261","country_code":"FR","type":"funder","lineage":["https://openalex.org/I154526488"]},{"id":"https://openalex.org/I2279609970","display_name":"Universit\u00e9 de Lille","ror":"https://ror.org/02kzqn938","country_code":"FR","type":"education","lineage":["https://openalex.org/I2279609970"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Florence Leroux","raw_affiliation_strings":["CDithem Platform/IGM, Paris, France","Inserm UMR-S 761, Institut Pasteur de Lille, Lille, France","Universit\u00e9 Lille 2, Facult\u00e9 des Sciences Pharmaceutiques et Biologiques, Lille, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CDithem Platform/IGM, Paris, France","institution_ids":[]},{"raw_affiliation_string":"Inserm UMR-S 761, Institut Pasteur de Lille, Lille, France","institution_ids":["https://openalex.org/I2800921988","https://openalex.org/I154526488"]},{"raw_affiliation_string":"Universit\u00e9 Lille 2, Facult\u00e9 des Sciences Pharmaceutiques et Biologiques, Lille, France","institution_ids":["https://openalex.org/I2279609970"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5066436702","display_name":"Anne Mazars","orcid":"https://orcid.org/0000-0002-6780-8595"},"institutions":[{"id":"https://openalex.org/I4210144610","display_name":"H\u00f4pital Saint-Louis","ror":"https://ror.org/049am9t04","country_code":"FR","type":"healthcare","lineage":["https://openalex.org/I4210097159","https://openalex.org/I4210144610"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Anne Mazars","raw_affiliation_strings":["CDithem Platform/IGM, Paris, France","UMR-S940, H\u00f4pital St Louis, Paris, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CDithem Platform/IGM, Paris, France","institution_ids":[]},{"raw_affiliation_string":"UMR-S940, H\u00f4pital St Louis, Paris, France","institution_ids":["https://openalex.org/I4210144610"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5082727963","display_name":"Beno\u00eet D\u00e9prez","orcid":"https://orcid.org/0000-0002-2777-4538"},"institutions":[{"id":"https://openalex.org/I2279609970","display_name":"Universit\u00e9 de Lille","ror":"https://ror.org/02kzqn938","country_code":"FR","type":"education","lineage":["https://openalex.org/I2279609970"]},{"id":"https://openalex.org/I154526488","display_name":"Inserm","ror":"https://ror.org/02vjkv261","country_code":"FR","type":"funder","lineage":["https://openalex.org/I154526488"]},{"id":"https://openalex.org/I2800921988","display_name":"Institut Pasteur de Lille","ror":"https://ror.org/05k9skc85","country_code":"FR","type":"facility","lineage":["https://openalex.org/I2800921988"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Benoit Deprez","raw_affiliation_strings":["CDithem Platform/IGM, Paris, France","Inserm UMR-S 761, Institut Pasteur de Lille, Lille, France","Universit\u00e9 Lille 2, Facult\u00e9 des Sciences Pharmaceutiques et Biologiques, Lille, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CDithem Platform/IGM, Paris, France","institution_ids":[]},{"raw_affiliation_string":"Inserm UMR-S 761, Institut Pasteur de Lille, Lille, France","institution_ids":["https://openalex.org/I2800921988","https://openalex.org/I154526488"]},{"raw_affiliation_string":"Universit\u00e9 Lille 2, Facult\u00e9 des Sciences Pharmaceutiques et Biologiques, Lille, France","institution_ids":["https://openalex.org/I2279609970"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013133434","display_name":"Robin F\u00e5hr\u00e6us","orcid":"https://orcid.org/0000-0003-0402-8492"},"institutions":[{"id":"https://openalex.org/I4210144610","display_name":"H\u00f4pital Saint-Louis","ror":"https://ror.org/049am9t04","country_code":"FR","type":"healthcare","lineage":["https://openalex.org/I4210097159","https://openalex.org/I4210144610"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Robin Fahraeus","raw_affiliation_strings":["CDithem Platform/IGM, Paris, France","UMR-S940, H\u00f4pital St Louis, Paris, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CDithem Platform/IGM, Paris, France","institution_ids":[]},{"raw_affiliation_string":"UMR-S940, H\u00f4pital St Louis, Paris, France","institution_ids":["https://openalex.org/I4210144610"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051589659","display_name":"Bruno O. Villoutreix","orcid":"https://orcid.org/0000-0002-6456-7730"},"institutions":[{"id":"https://openalex.org/I154526488","display_name":"Inserm","ror":"https://ror.org/02vjkv261","country_code":"FR","type":"funder","lineage":["https://openalex.org/I154526488"]},{"id":"https://openalex.org/I169173203","display_name":"D\u00e9l\u00e9gation Paris 7","ror":"https://ror.org/00bw5n526","country_code":"FR","type":"government","lineage":["https://openalex.org/I154526488","https://openalex.org/I169173203"]},{"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":"Bruno O. Villoutreix","raw_affiliation_strings":["CDithem Platform/IGM, Paris, France","Inserm UMR-S 973/MTi, University Paris Diderot, Paris, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CDithem Platform/IGM, Paris, France","institution_ids":[]},{"raw_affiliation_string":"Inserm UMR-S 973/MTi, University Paris Diderot, Paris, France","institution_ids":["https://openalex.org/I169173203","https://openalex.org/I154526488","https://openalex.org/I204730241"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5064154680","display_name":"Olivier Sp\u00e9randio","orcid":"https://orcid.org/0000-0001-6610-2729"},"institutions":[{"id":"https://openalex.org/I154526488","display_name":"Inserm","ror":"https://ror.org/02vjkv261","country_code":"FR","type":"funder","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"]},{"id":"https://openalex.org/I169173203","display_name":"D\u00e9l\u00e9gation Paris 7","ror":"https://ror.org/00bw5n526","country_code":"FR","type":"government","lineage":["https://openalex.org/I154526488","https://openalex.org/I169173203"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"Olivier Sperandio","raw_affiliation_strings":["CDithem Platform/IGM, Paris, France","Inserm UMR-S 973/MTi, University Paris Diderot, Paris, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CDithem Platform/IGM, Paris, France","institution_ids":[]},{"raw_affiliation_string":"Inserm UMR-S 973/MTi, University Paris Diderot, Paris, France","institution_ids":["https://openalex.org/I169173203","https://openalex.org/I154526488","https://openalex.org/I204730241"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":10,"corresponding_author_ids":["https://openalex.org/A5064154680"],"corresponding_institution_ids":["https://openalex.org/I154526488","https://openalex.org/I169173203","https://openalex.org/I204730241"],"apc_list":{"value":2655,"currency":"USD","value_usd":2655},"apc_paid":{"value":2655,"currency":"USD","value_usd":2655},"fwci":13.7285,"has_fulltext":true,"cited_by_count":122,"citation_normalized_percentile":{"value":0.9925235,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":100},"biblio":{"volume":"6","issue":"3","first_page":"e1000695","last_page":"e1000695"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9901999831199646,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"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/T11440","display_name":"Click Chemistry and Applications","score":0.9695000052452087,"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/interactome","display_name":"Interactome","score":0.6876176595687866},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.6654149889945984},{"id":"https://openalex.org/keywords/chemical-library","display_name":"Chemical library","score":0.6241044998168945},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6117917895317078},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.5985356569290161},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5895017385482788},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.49738410115242004},{"id":"https://openalex.org/keywords/profiling","display_name":"Profiling (computer programming)","score":0.4929966628551483},{"id":"https://openalex.org/keywords/identification","display_name":"Identification (biology)","score":0.46190863847732544},{"id":"https://openalex.org/keywords/protein\u2013protein-interaction","display_name":"Protein\u2013protein interaction","score":0.4456327259540558},{"id":"https://openalex.org/keywords/high-throughput-screening","display_name":"High-throughput screening","score":0.4201260209083557},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.40503039956092834},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.30818089842796326},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.254805326461792},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.23861965537071228},{"id":"https://openalex.org/keywords/small-molecule","display_name":"Small molecule","score":0.1530667543411255},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.14494282007217407}],"concepts":[{"id":"https://openalex.org/C9760119","wikidata":"https://www.wikidata.org/wiki/Q841382","display_name":"Interactome","level":3,"score":0.6876176595687866},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.6654149889945984},{"id":"https://openalex.org/C2779057010","wikidata":"https://www.wikidata.org/wiki/Q2963679","display_name":"Chemical library","level":3,"score":0.6241044998168945},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6117917895317078},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5985356569290161},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5895017385482788},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.49738410115242004},{"id":"https://openalex.org/C187191949","wikidata":"https://www.wikidata.org/wiki/Q1138496","display_name":"Profiling (computer programming)","level":2,"score":0.4929966628551483},{"id":"https://openalex.org/C116834253","wikidata":"https://www.wikidata.org/wiki/Q2039217","display_name":"Identification (biology)","level":2,"score":0.46190863847732544},{"id":"https://openalex.org/C11804247","wikidata":"https://www.wikidata.org/wiki/Q896177","display_name":"Protein\u2013protein interaction","level":2,"score":0.4456327259540558},{"id":"https://openalex.org/C51323132","wikidata":"https://www.wikidata.org/wiki/Q626251","display_name":"High-throughput screening","level":2,"score":0.4201260209083557},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.40503039956092834},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.30818089842796326},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.254805326461792},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.23861965537071228},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.1530667543411255},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.14494282007217407},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C59822182","wikidata":"https://www.wikidata.org/wiki/Q441","display_name":"Botany","level":1,"score":0.0},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010363","descriptor_name":"Pattern Recognition, Automated","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D010363","descriptor_name":"Pattern Recognition, Automated","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D010363","descriptor_name":"Pattern Recognition, Automated","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016247","descriptor_name":"Information Storage and Retrieval","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D016247","descriptor_name":"Information Storage and Retrieval","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D016247","descriptor_name":"Information Storage and Retrieval","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D020543","descriptor_name":"Proteome","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D020543","descriptor_name":"Proteome","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D020543","descriptor_name":"Proteome","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D020543","descriptor_name":"Proteome","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D020543","descriptor_name":"Proteome","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D020543","descriptor_name":"Proteome","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D025941","descriptor_name":"Protein Interaction Mapping","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D025941","descriptor_name":"Protein Interaction Mapping","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D025941","descriptor_name":"Protein Interaction Mapping","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":9,"locations":[{"id":"doi:10.1371/journal.pcbi.1000695","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1000695","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1000695&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLoS Computational Biology","raw_type":"journal-article"},{"id":"pmid:20221258","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/20221258","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":"PLoS computational biology","raw_type":null},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.355.7455","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.355.7455","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"ftp://ftp.ncbi.nlm.nih.gov/pub/pmc/31/2b/PLoS_Comput_Biol_2010_Mar_5_6(3)_e1000695.tar.gz","raw_type":"text"},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.397.5859","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.397.5859","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://hal.inria.fr/docs/00/70/56/46/PDF/journal.pcbi.1000695.pdf","raw_type":"text"},{"id":"pmh:oai:HAL:inserm-00705646v1","is_oa":true,"landing_page_url":"https://inserm.hal.science/inserm-00705646","pdf_url":null,"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":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"PLoS Computational Biology, 2010, 6 (3), pp.e1000695. ⟨10.1371/journal.pcbi.1000695⟩","raw_type":"Journal articles"},{"id":"pmh:oai:RePEc:plo:pcbi00:1000695","is_oa":false,"landing_page_url":"https://journals.plos.org/ploscompbiol/article?id=10.1371/journal.pcbi.1000695","pdf_url":null,"source":{"id":"https://openalex.org/S4306401271","display_name":"RePEc: Research Papers in Economics","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I77793887","host_organization_name":"Federal Reserve Bank of St. Louis","host_organization_lineage":["https://openalex.org/I77793887"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"article"},{"id":"pmh:oai:doaj.org/article:d53d63284ed141c0ba809fd78c0a202c","is_oa":true,"landing_page_url":"https://doaj.org/article/d53d63284ed141c0ba809fd78c0a202c","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"PLoS Computational Biology, Vol 6, Iss 3, p e1000695 (2010)","raw_type":"article"},{"id":"pmh:oai:figshare.com:article/144344","is_oa":true,"landing_page_url":"https://figshare.com/articles/Designing_Focused_Chemical_Libraries_Enriched_in_Protein_Protein_Interaction_Inhibitors_using_Machine_Learning_Methods/144344","pdf_url":null,"source":{"id":"https://openalex.org/S4377196282","display_name":"Figshare","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210132348","host_organization_name":"Figshare (United Kingdom)","host_organization_lineage":["https://openalex.org/I4210132348"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Dataset"},{"id":"pmh:oai:pubmedcentral.nih.gov:2832677","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/2832677","pdf_url":null,"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","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"PLoS Comput Biol","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1371/journal.pcbi.1000695","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1000695","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1000695&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLoS Computational Biology","raw_type":"journal-article"},"sustainable_development_goals":[{"score":0.4099999964237213,"display_name":"Peace, Justice and strong institutions","id":"https://metadata.un.org/sdg/16"}],"awards":[],"funders":[{"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":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2053548662.pdf","grobid_xml":"https://content.openalex.org/works/W2053548662.grobid-xml"},"referenced_works_count":47,"referenced_works":["https://openalex.org/W1505550847","https://openalex.org/W1541232310","https://openalex.org/W1545231783","https://openalex.org/W1966935234","https://openalex.org/W1979397977","https://openalex.org/W1979814868","https://openalex.org/W1981824495","https://openalex.org/W1986240377","https://openalex.org/W1986933266","https://openalex.org/W1993591356","https://openalex.org/W1995833243","https://openalex.org/W1998228029","https://openalex.org/W2001709898","https://openalex.org/W2003635842","https://openalex.org/W2022416218","https://openalex.org/W2031296931","https://openalex.org/W2035463890","https://openalex.org/W2038555943","https://openalex.org/W2054074966","https://openalex.org/W2056169996","https://openalex.org/W2060291052","https://openalex.org/W2066672837","https://openalex.org/W2068141066","https://openalex.org/W2074978477","https://openalex.org/W2080662196","https://openalex.org/W2083279139","https://openalex.org/W2085414423","https://openalex.org/W2086376794","https://openalex.org/W2087574732","https://openalex.org/W2092565093","https://openalex.org/W2095178327","https://openalex.org/W2097933346","https://openalex.org/W2109980079","https://openalex.org/W2114326383","https://openalex.org/W2120349335","https://openalex.org/W2132488072","https://openalex.org/W2135155223","https://openalex.org/W2142912491","https://openalex.org/W2147423819","https://openalex.org/W2153499430","https://openalex.org/W2154382529","https://openalex.org/W2170146596","https://openalex.org/W2178744182","https://openalex.org/W2951155765","https://openalex.org/W4234326582","https://openalex.org/W4301205643","https://openalex.org/W4376453232"],"related_works":["https://openalex.org/W2152546257","https://openalex.org/W2018720220","https://openalex.org/W1500663296","https://openalex.org/W4252442860","https://openalex.org/W3159731292","https://openalex.org/W2178844921","https://openalex.org/W2162117109","https://openalex.org/W2392586760","https://openalex.org/W4319230148","https://openalex.org/W2135436498"],"abstract_inverted_index":{"Protein-protein":[0],"interactions":[1],"(PPIs)":[2],"may":[3],"represent":[4],"one":[5],"of":[6,11,20,36,72,81,99,104,137,141,183,204,211,232,240,273,284],"the":[7,21,27,64,73,79,135,179,189,202,209,224,233,241,245,271,274,285],"next":[8],"major":[9],"classes":[10],"therapeutic":[12],"targets.":[13],"So":[14],"far,":[15],"only":[16],"a":[17,33,70,97,111,138,151,163,220,260],"minute":[18],"fraction":[19],"estimated":[22],"650,000":[23],"PPIs":[24,186],"that":[25,61,155,198,252],"comprise":[26],"human":[28],"interactome":[29],"are":[30],"known":[31,100],"with":[32],"tiny":[34],"number":[35,140],"complexes":[37],"being":[38],"drugged.":[39],"Such":[40],"intricate":[41],"biological":[42],"systems":[43],"cannot":[44],"be":[45,257,278],"cost-efficiently":[46],"tackled":[47],"using":[48,96],"conventional":[49],"high-throughput":[50],"screening":[51,181,267],"methods.":[52],"Rather,":[53],"time":[54],"has":[55,147],"come":[56],"for":[57,66,115,127],"designing":[58],"new":[59,254],"strategies":[60],"will":[62],"maximize":[63],"chance":[65],"hit":[67],"identification":[68,210],"through":[69],"rationalization":[71],"PPI":[74,101,117,128,170,173,262,287],"inhibitor":[75,174,263],"chemical":[76,165],"space":[77],"and":[78,103,134],"design":[80],"PPI-focused":[82],"compound":[83,161,247,275],"libraries":[84],"(global":[85],"or":[86],"target-specific).":[87],"Here,":[88],"we":[89],"train":[90],"machine-learning-based":[91],"models,":[92],"mainly":[93],"decision":[94],"trees,":[95],"dataset":[98],"inhibitors":[102,129],"regular":[105],"drugs":[106],"in":[107,168,199],"order":[108],"to":[109,201,208,266,269,277],"determine":[110],"global":[112,261],"physico-chemical":[113],"profile":[114],"putative":[116,169],"inhibitors.":[118,171,215,288],"This":[119],"statistical":[120],"analysis":[121],"unravels":[122],"two":[123],"important":[124],"molecular":[125,132],"descriptors":[126],"characterizing":[130],"specific":[131],"shapes":[133],"presence":[136],"privileged":[139],"aromatic":[142],"bonds.":[143],"The":[144],"best":[145],"model":[146],"been":[148],"transposed":[149],"into":[150],"computer":[152],"program,":[153],"PPI-HitProfiler,":[154],"can":[156,256],"output":[157],"from":[158,244,295],"any":[159],"drug-like":[160],"collection":[162],"focused":[164],"library":[166],"enriched":[167],"Our":[172],"profiler":[175,264],"is":[176,290],"challenged":[177],"on":[178,223,293],"experimental":[180,226],"results":[182],"11":[184,225],"different":[185],"among":[187],"which":[188],"p53/MDM2":[190,214],"interaction":[191],"screened":[192,280],"within":[193],"our":[194,205,217,296],"own":[195],"CDithem":[196,297],"platform,":[197],"addition":[200],"validation":[203],"concept":[206],"led":[207],"4":[212],"novel":[213],"Collectively,":[216],"tool":[218,255],"shows":[219],"robust":[221],"behavior":[222],"datasets":[227],"by":[228],"correctly":[229],"profiling":[230],"70%":[231],"experimentally":[234,279],"identified":[235],"hits":[236],"while":[237,281],"removing":[238],"52%":[239],"inactive":[242],"compounds":[243],"initial":[246],"collections.":[248],"We":[249],"strongly":[250],"believe":[251],"this":[253],"used":[258],"as":[259],"prior":[265],"assays":[268],"reduce":[270],"size":[272],"collections":[276],"keeping":[282],"most":[283],"true":[286],"PPI-HitProfiler":[289],"freely":[291],"available":[292],"request":[294],"platform":[298],"website,":[299],"www.CDithem.com.":[300]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":5},{"year":2022,"cited_by_count":4},{"year":2021,"cited_by_count":6},{"year":2020,"cited_by_count":5},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":10},{"year":2017,"cited_by_count":5},{"year":2016,"cited_by_count":6},{"year":2015,"cited_by_count":22},{"year":2014,"cited_by_count":7},{"year":2013,"cited_by_count":13},{"year":2012,"cited_by_count":12}],"updated_date":"2026-05-21T09:19:25.381259","created_date":"2025-10-10T00:00:00"}