{"id":"https://openalex.org/W2607472899","doi":"https://doi.org/10.1371/journal.pcbi.1005372","title":"Cheminformatics-aided discovery of small-molecule Protein-Protein Interaction (PPI) dual inhibitors of Tumor Necrosis Factor (TNF) and Receptor Activator of NF-\u03baB Ligand (RANKL)","display_name":"Cheminformatics-aided discovery of small-molecule Protein-Protein Interaction (PPI) dual inhibitors of Tumor Necrosis Factor (TNF) and Receptor Activator of NF-\u03baB Ligand (RANKL)","publication_year":2017,"publication_date":"2017-04-20","ids":{"openalex":"https://openalex.org/W2607472899","doi":"https://doi.org/10.1371/journal.pcbi.1005372","mag":"2607472899","pmid":"https://pubmed.ncbi.nlm.nih.gov/28426652"},"language":"en","primary_location":{"id":"doi:10.1371/journal.pcbi.1005372","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1005372","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1005372&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.1005372&type=printable","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5053054748","display_name":"Georgia Melagraki","orcid":"https://orcid.org/0000-0001-7547-2342"},"institutions":[{"id":"https://openalex.org/I4210139688","display_name":"NovaMechanics (Cyprus)","ror":"https://ror.org/03wwn0z54","country_code":"CY","type":"company","lineage":["https://openalex.org/I4210139688"]},{"id":"https://openalex.org/I6820528","display_name":"Alexander Fleming Biomedical Sciences Research Center","ror":"https://ror.org/013x0ky90","country_code":"GR","type":"facility","lineage":["https://openalex.org/I6820528"]}],"countries":["CY","GR"],"is_corresponding":false,"raw_author_name":"Georgia Melagraki","raw_affiliation_strings":["Division of Immunology, Biomedical Sciences Research Center 'Alexander Fleming', Vari, Greece","NovaMechanics Ltd, Nicosia, Cyprus"],"affiliations":[{"raw_affiliation_string":"Division of Immunology, Biomedical Sciences Research Center 'Alexander Fleming', Vari, Greece","institution_ids":["https://openalex.org/I6820528"]},{"raw_affiliation_string":"NovaMechanics Ltd, Nicosia, Cyprus","institution_ids":["https://openalex.org/I4210139688"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077711254","display_name":"Evangelos Ntougkos","orcid":"https://orcid.org/0000-0001-9805-9710"},"institutions":[{"id":"https://openalex.org/I6820528","display_name":"Alexander Fleming Biomedical Sciences Research Center","ror":"https://ror.org/013x0ky90","country_code":"GR","type":"facility","lineage":["https://openalex.org/I6820528"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Evangelos Ntougkos","raw_affiliation_strings":["Division of Immunology, Biomedical Sciences Research Center 'Alexander Fleming', Vari, Greece"],"affiliations":[{"raw_affiliation_string":"Division of Immunology, Biomedical Sciences Research Center 'Alexander Fleming', Vari, Greece","institution_ids":["https://openalex.org/I6820528"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5039102213","display_name":"Vagelis Rinotas","orcid":"https://orcid.org/0000-0002-2390-3136"},"institutions":[{"id":"https://openalex.org/I109954829","display_name":"Agricultural University of Athens","ror":"https://ror.org/03xawq568","country_code":"GR","type":"education","lineage":["https://openalex.org/I109954829"]},{"id":"https://openalex.org/I6820528","display_name":"Alexander Fleming Biomedical Sciences Research Center","ror":"https://ror.org/013x0ky90","country_code":"GR","type":"facility","lineage":["https://openalex.org/I6820528"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Vagelis Rinotas","raw_affiliation_strings":["Division of Immunology, Biomedical Sciences Research Center 'Alexander Fleming', Vari, Greece","Laboratory of Genetics, Department of Biotechnology, Agricultural University of Athens, Athens, Greece"],"affiliations":[{"raw_affiliation_string":"Division of Immunology, Biomedical Sciences Research Center 'Alexander Fleming', Vari, Greece","institution_ids":["https://openalex.org/I6820528"]},{"raw_affiliation_string":"Laboratory of Genetics, Department of Biotechnology, Agricultural University of Athens, Athens, Greece","institution_ids":["https://openalex.org/I109954829"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5082111365","display_name":"Christos Papaneophytou","orcid":"https://orcid.org/0000-0002-4045-8839"},"institutions":[{"id":"https://openalex.org/I145722265","display_name":"University of Thessaly","ror":"https://ror.org/04v4g9h31","country_code":"GR","type":"education","lineage":["https://openalex.org/I145722265"]},{"id":"https://openalex.org/I17389662","display_name":"University of Nicosia","ror":"https://ror.org/04v18t651","country_code":"CY","type":"education","lineage":["https://openalex.org/I17389662"]},{"id":"https://openalex.org/I188191495","display_name":"Center for Research and Technology Thessaly","ror":"https://ror.org/00m129932","country_code":"GR","type":"nonprofit","lineage":["https://openalex.org/I188191495"]}],"countries":["CY","GR"],"is_corresponding":false,"raw_author_name":"Christos Papaneophytou","raw_affiliation_strings":["Department of Life and Health Sciences, School of Sciences and Engineering, University of Nicosia, Nicosia, Cyprus","Institute for Research and Technology Thessaly (IRETETH), Volos, Greece","Veterinary School, University of Thessaly, Karditsa, Greece"],"affiliations":[{"raw_affiliation_string":"Department of Life and Health Sciences, School of Sciences and Engineering, University of Nicosia, Nicosia, Cyprus","institution_ids":["https://openalex.org/I17389662"]},{"raw_affiliation_string":"Institute for Research and Technology Thessaly (IRETETH), Volos, Greece","institution_ids":["https://openalex.org/I188191495"]},{"raw_affiliation_string":"Veterinary School, University of Thessaly, Karditsa, Greece","institution_ids":["https://openalex.org/I145722265"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005571764","display_name":"Georgios Leonis","orcid":"https://orcid.org/0000-0001-9905-4997"},"institutions":[{"id":"https://openalex.org/I4210139688","display_name":"NovaMechanics (Cyprus)","ror":"https://ror.org/03wwn0z54","country_code":"CY","type":"company","lineage":["https://openalex.org/I4210139688"]}],"countries":["CY"],"is_corresponding":false,"raw_author_name":"Georgios Leonis","raw_affiliation_strings":["NovaMechanics Ltd, Nicosia, Cyprus"],"affiliations":[{"raw_affiliation_string":"NovaMechanics Ltd, Nicosia, Cyprus","institution_ids":["https://openalex.org/I4210139688"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009553458","display_name":"Thomas Mavromoustakos","orcid":"https://orcid.org/0000-0001-5309-992X"},"institutions":[{"id":"https://openalex.org/I200777214","display_name":"National and Kapodistrian University of Athens","ror":"https://ror.org/04gnjpq42","country_code":"GR","type":"education","lineage":["https://openalex.org/I200777214"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Thomas Mavromoustakos","raw_affiliation_strings":["Laboratory of Organic Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Athens, Greece"],"affiliations":[{"raw_affiliation_string":"Laboratory of Organic Chemistry, Department of Chemistry, National and Kapodistrian University of Athens, Athens, Greece","institution_ids":["https://openalex.org/I200777214"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5070064687","display_name":"George Kontopidis","orcid":"https://orcid.org/0000-0002-0250-3096"},"institutions":[{"id":"https://openalex.org/I145722265","display_name":"University of Thessaly","ror":"https://ror.org/04v4g9h31","country_code":"GR","type":"education","lineage":["https://openalex.org/I145722265"]},{"id":"https://openalex.org/I188191495","display_name":"Center for Research and Technology Thessaly","ror":"https://ror.org/00m129932","country_code":"GR","type":"nonprofit","lineage":["https://openalex.org/I188191495"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"George Kontopidis","raw_affiliation_strings":["Institute for Research and Technology Thessaly (IRETETH), Volos, Greece","Veterinary School, University of Thessaly, Karditsa, Greece"],"affiliations":[{"raw_affiliation_string":"Institute for Research and Technology Thessaly (IRETETH), Volos, Greece","institution_ids":["https://openalex.org/I188191495"]},{"raw_affiliation_string":"Veterinary School, University of Thessaly, Karditsa, Greece","institution_ids":["https://openalex.org/I145722265"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5056745207","display_name":"Eleni Douni","orcid":"https://orcid.org/0000-0003-0004-5121"},"institutions":[{"id":"https://openalex.org/I109954829","display_name":"Agricultural University of Athens","ror":"https://ror.org/03xawq568","country_code":"GR","type":"education","lineage":["https://openalex.org/I109954829"]},{"id":"https://openalex.org/I6820528","display_name":"Alexander Fleming Biomedical Sciences Research Center","ror":"https://ror.org/013x0ky90","country_code":"GR","type":"facility","lineage":["https://openalex.org/I6820528"]}],"countries":["GR"],"is_corresponding":false,"raw_author_name":"Eleni Douni","raw_affiliation_strings":["Division of Immunology, Biomedical Sciences Research Center 'Alexander Fleming', Vari, Greece","Laboratory of Genetics, Department of Biotechnology, Agricultural University of Athens, Athens, Greece"],"affiliations":[{"raw_affiliation_string":"Division of Immunology, Biomedical Sciences Research Center 'Alexander Fleming', Vari, Greece","institution_ids":["https://openalex.org/I6820528"]},{"raw_affiliation_string":"Laboratory of Genetics, Department of Biotechnology, Agricultural University of Athens, Athens, Greece","institution_ids":["https://openalex.org/I109954829"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088194977","display_name":"Antreas Afantitis","orcid":"https://orcid.org/0000-0002-0977-8180"},"institutions":[{"id":"https://openalex.org/I4210139688","display_name":"NovaMechanics (Cyprus)","ror":"https://ror.org/03wwn0z54","country_code":"CY","type":"company","lineage":["https://openalex.org/I4210139688"]},{"id":"https://openalex.org/I6820528","display_name":"Alexander Fleming Biomedical Sciences Research Center","ror":"https://ror.org/013x0ky90","country_code":"GR","type":"facility","lineage":["https://openalex.org/I6820528"]}],"countries":["CY","GR"],"is_corresponding":true,"raw_author_name":"Antreas Afantitis","raw_affiliation_strings":["Division of Immunology, Biomedical Sciences Research Center 'Alexander Fleming', Vari, Greece","NovaMechanics Ltd, Nicosia, Cyprus"],"affiliations":[{"raw_affiliation_string":"Division of Immunology, Biomedical Sciences Research Center 'Alexander Fleming', Vari, Greece","institution_ids":["https://openalex.org/I6820528"]},{"raw_affiliation_string":"NovaMechanics Ltd, Nicosia, Cyprus","institution_ids":["https://openalex.org/I4210139688"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5062268324","display_name":"George Kollias","orcid":"https://orcid.org/0000-0003-1867-3150"},"institutions":[{"id":"https://openalex.org/I200777214","display_name":"National and Kapodistrian University of Athens","ror":"https://ror.org/04gnjpq42","country_code":"GR","type":"education","lineage":["https://openalex.org/I200777214"]},{"id":"https://openalex.org/I6820528","display_name":"Alexander Fleming Biomedical Sciences Research Center","ror":"https://ror.org/013x0ky90","country_code":"GR","type":"facility","lineage":["https://openalex.org/I6820528"]}],"countries":["GR"],"is_corresponding":true,"raw_author_name":"George Kollias","raw_affiliation_strings":["Department of Experimental Physiology, Medical School, National and Kapodistrian University of Athens, Athens, Greece","Division of Immunology, Biomedical Sciences Research Center 'Alexander Fleming', Vari, Greece"],"affiliations":[{"raw_affiliation_string":"Department of Experimental Physiology, Medical School, National and Kapodistrian University of Athens, Athens, Greece","institution_ids":["https://openalex.org/I200777214"]},{"raw_affiliation_string":"Division of Immunology, Biomedical Sciences Research Center 'Alexander Fleming', Vari, Greece","institution_ids":["https://openalex.org/I6820528"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":10,"corresponding_author_ids":["https://openalex.org/A5062268324","https://openalex.org/A5088194977"],"corresponding_institution_ids":["https://openalex.org/I200777214","https://openalex.org/I4210139688","https://openalex.org/I6820528"],"apc_list":{"value":2655,"currency":"USD","value_usd":2655},"apc_paid":{"value":2655,"currency":"USD","value_usd":2655},"fwci":3.2065,"has_fulltext":true,"cited_by_count":67,"citation_normalized_percentile":{"value":0.92883027,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":100},"biblio":{"volume":"13","issue":"4","first_page":"e1005372","last_page":"e1005372"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11591","display_name":"NF-\u03baB Signaling Pathways","score":0.9976000189781189,"subfield":{"id":"https://openalex.org/subfields/1306","display_name":"Cancer Research"},"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/T11591","display_name":"NF-\u03baB Signaling Pathways","score":0.9976000189781189,"subfield":{"id":"https://openalex.org/subfields/1306","display_name":"Cancer Research"},"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/T11503","display_name":"Cytokine Signaling Pathways and Interactions","score":0.9973000288009644,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9968000054359436,"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/rankl","display_name":"RANKL","score":0.763371467590332},{"id":"https://openalex.org/keywords/small-molecule","display_name":"Small molecule","score":0.730002760887146},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.6893640160560608},{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.6739457249641418},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6497305631637573},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.5715162754058838},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.5565869212150574},{"id":"https://openalex.org/keywords/activator","display_name":"Activator (genetics)","score":0.5277082324028015},{"id":"https://openalex.org/keywords/tumor-necrosis-factor-alpha","display_name":"Tumor necrosis factor alpha","score":0.5124505162239075},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.4518994987010956},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.4218834936618805},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.3820531964302063},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.3750367760658264},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2244758903980255},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.11802434921264648},{"id":"https://openalex.org/keywords/immunology","display_name":"Immunology","score":0.09715482592582703}],"concepts":[{"id":"https://openalex.org/C2779428903","wikidata":"https://www.wikidata.org/wiki/Q418934","display_name":"RANKL","level":4,"score":0.763371467590332},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.730002760887146},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.6893640160560608},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.6739457249641418},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6497305631637573},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.5715162754058838},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5565869212150574},{"id":"https://openalex.org/C88045685","wikidata":"https://www.wikidata.org/wiki/Q174576","display_name":"Activator (genetics)","level":3,"score":0.5277082324028015},{"id":"https://openalex.org/C17991360","wikidata":"https://www.wikidata.org/wiki/Q21173843","display_name":"Tumor necrosis factor alpha","level":2,"score":0.5124505162239075},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4518994987010956},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.4218834936618805},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.3820531964302063},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.3750367760658264},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2244758903980255},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.11802434921264648},{"id":"https://openalex.org/C203014093","wikidata":"https://www.wikidata.org/wiki/Q101929","display_name":"Immunology","level":1,"score":0.09715482592582703},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","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},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000893","descriptor_name":"Anti-Inflammatory Agents","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000893","descriptor_name":"Anti-Inflammatory Agents","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000893","descriptor_name":"Anti-Inflammatory Agents","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000893","descriptor_name":"Anti-Inflammatory Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000893","descriptor_name":"Anti-Inflammatory Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D000893","descriptor_name":"Anti-Inflammatory Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D001854","descriptor_name":"Bone Marrow Cells","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001854","descriptor_name":"Bone Marrow Cells","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001854","descriptor_name":"Bone Marrow Cells","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002460","descriptor_name":"Cell Line","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002460","descriptor_name":"Cell Line","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002460","descriptor_name":"Cell Line","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002470","descriptor_name":"Cell Survival","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D002470","descriptor_name":"Cell Survival","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D002470","descriptor_name":"Cell Survival","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D002478","descriptor_name":"Cells, Cultured","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002478","descriptor_name":"Cells, Cultured","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002478","descriptor_name":"Cells, Cultured","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","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":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014409","descriptor_name":"Tumor Necrosis Factor-alpha","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D014409","descriptor_name":"Tumor Necrosis Factor-alpha","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D014409","descriptor_name":"Tumor Necrosis Factor-alpha","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D014409","descriptor_name":"Tumor Necrosis Factor-alpha","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D014409","descriptor_name":"Tumor Necrosis Factor-alpha","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D014409","descriptor_name":"Tumor Necrosis Factor-alpha","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D051379","descriptor_name":"Mice","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051379","descriptor_name":"Mice","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051379","descriptor_name":"Mice","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D053245","descriptor_name":"RANK Ligand","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D053245","descriptor_name":"RANK Ligand","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D053245","descriptor_name":"RANK Ligand","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D053245","descriptor_name":"RANK Ligand","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D053245","descriptor_name":"RANK Ligand","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D053245","descriptor_name":"RANK Ligand","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054730","descriptor_name":"Protein Interaction Domains and Motifs","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D054730","descriptor_name":"Protein Interaction Domains and Motifs","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D054730","descriptor_name":"Protein Interaction Domains and Motifs","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false}],"locations_count":8,"locations":[{"id":"doi:10.1371/journal.pcbi.1005372","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1005372","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1005372&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:28426652","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/28426652","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:RePEc:plo:pcbi00:1005372","is_oa":false,"landing_page_url":"https://journals.plos.org/ploscompbiol/article?id=10.1371/journal.pcbi.1005372","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:bb8badfc680d46728e9988d005f3b0c7","is_oa":true,"landing_page_url":"https://doaj.org/article/bb8badfc680d46728e9988d005f3b0c7","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"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 13, Iss 4, p e1005372 (2017)","raw_type":"article"},{"id":"pmh:oai:figshare.com:article/4893356","is_oa":true,"landing_page_url":"https://figshare.com/articles/dataset/Cheminformatics-aided_discovery_of_small-molecule_Protein-Protein_Interaction_PPI_dual_inhibitors_of_Tumor_Necrosis_Factor_TNF_and_Receptor_Activator_of_NF-_B_Ligand_RANKL_/4893356","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:ir.lib.uth.gr:11615/76493","is_oa":false,"landing_page_url":"http://hdl.handle.net/11615/76493","pdf_url":null,"source":{"id":"https://openalex.org/S4306400243","display_name":"University of Thessaly Institutional Repository (University of Thessaly)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I145722265","host_organization_name":"University of Thessaly","host_organization_lineage":["https://openalex.org/I145722265"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"PLoS Computational Biology","raw_type":"journalArticle"},{"id":"pmh:oai:pubmedcentral.nih.gov:5398486","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/5398486","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"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"},{"id":"pmh:oai:zenodo.org:2576760","is_oa":true,"landing_page_url":"https://zenodo.org/record/2576760","pdf_url":null,"source":{"id":"https://openalex.org/S4306400562","display_name":"Zenodo (CERN European Organization for Nuclear Research)","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I67311998","host_organization_name":"European Organization for Nuclear Research","host_organization_lineage":["https://openalex.org/I67311998"],"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":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"doi:10.1371/journal.pcbi.1005372","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1005372","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1005372&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":[{"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being","score":0.8100000023841858}],"awards":[{"id":"https://openalex.org/G1387211740","display_name":null,"funder_award_id":"115142","funder_id":"https://openalex.org/F4320326631","funder_display_name":"Innovative Medicines Initiative"},{"id":"https://openalex.org/G3848063861","display_name":null,"funder_award_id":"2007-2013","funder_id":"https://openalex.org/F4320335322","funder_display_name":"European Regional Development Fund"},{"id":"https://openalex.org/G5124063000","display_name":null,"funder_award_id":"NSRF 2007-2013","funder_id":"https://openalex.org/F4320335322","funder_display_name":"European Regional Development Fund"},{"id":"https://openalex.org/G6660225447","display_name":null,"funder_award_id":"co-financed","funder_id":"https://openalex.org/F4320335322","funder_display_name":"European Regional Development Fund"},{"id":"https://openalex.org/G7515732858","display_name":null,"funder_award_id":"BTCure","funder_id":"https://openalex.org/F4320326631","funder_display_name":"Innovative Medicines Initiative"},{"id":"https://openalex.org/G8672543067","display_name":null,"funder_award_id":"09SYN-21-784","funder_id":"https://openalex.org/F4320335322","funder_display_name":"European Regional Development Fund"}],"funders":[{"id":"https://openalex.org/F4320321002","display_name":"Research Promotion Foundation","ror":"https://ror.org/00en9ce74"},{"id":"https://openalex.org/F4320326631","display_name":"Innovative Medicines Initiative","ror":"https://ror.org/019af4n30"},{"id":"https://openalex.org/F4320335322","display_name":"European Regional Development Fund","ror":"https://ror.org/00k4n6c32"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2607472899.pdf","grobid_xml":"https://content.openalex.org/works/W2607472899.grobid-xml"},"referenced_works_count":90,"referenced_works":["https://openalex.org/W132781887","https://openalex.org/W1490166156","https://openalex.org/W1570448133","https://openalex.org/W1572664742","https://openalex.org/W1581492599","https://openalex.org/W1595069888","https://openalex.org/W1601972531","https://openalex.org/W1685925323","https://openalex.org/W1757990252","https://openalex.org/W1794192403","https://openalex.org/W1837653582","https://openalex.org/W1939670185","https://openalex.org/W1968295892","https://openalex.org/W1972350711","https://openalex.org/W1975580333","https://openalex.org/W1976499671","https://openalex.org/W1976917358","https://openalex.org/W1980374511","https://openalex.org/W1981306008","https://openalex.org/W1985284364","https://openalex.org/W1985718949","https://openalex.org/W1985877318","https://openalex.org/W1987368791","https://openalex.org/W1989840442","https://openalex.org/W1991639533","https://openalex.org/W1994304306","https://openalex.org/W1998492578","https://openalex.org/W1999246265","https://openalex.org/W2007920589","https://openalex.org/W2008061399","https://openalex.org/W2011914888","https://openalex.org/W2014772558","https://openalex.org/W2018490834","https://openalex.org/W2020332887","https://openalex.org/W2021534482","https://openalex.org/W2023313300","https://openalex.org/W2024112910","https://openalex.org/W2031092466","https://openalex.org/W2043287930","https://openalex.org/W2043509228","https://openalex.org/W2043666236","https://openalex.org/W2051554536","https://openalex.org/W2051935229","https://openalex.org/W2059388258","https://openalex.org/W2065283382","https://openalex.org/W2065838297","https://openalex.org/W2067174909","https://openalex.org/W2069636608","https://openalex.org/W2074881372","https://openalex.org/W2083497194","https://openalex.org/W2084338840","https://openalex.org/W2086255604","https://openalex.org/W2089015731","https://openalex.org/W2094599022","https://openalex.org/W2094833064","https://openalex.org/W2097642323","https://openalex.org/W2103325328","https://openalex.org/W2105103540","https://openalex.org/W2105287154","https://openalex.org/W2106140689","https://openalex.org/W2107201026","https://openalex.org/W2116696124","https://openalex.org/W2120064876","https://openalex.org/W2120594225","https://openalex.org/W2120869341","https://openalex.org/W2123676318","https://openalex.org/W2124036292","https://openalex.org/W2128245586","https://openalex.org/W2128581376","https://openalex.org/W2131847864","https://openalex.org/W2133990480","https://openalex.org/W2134608141","https://openalex.org/W2140163728","https://openalex.org/W2142868265","https://openalex.org/W2144288821","https://openalex.org/W2144775933","https://openalex.org/W2145255020","https://openalex.org/W2147993766","https://openalex.org/W2149228592","https://openalex.org/W2150479609","https://openalex.org/W2153975500","https://openalex.org/W2160005424","https://openalex.org/W2313116527","https://openalex.org/W2325893528","https://openalex.org/W2341745952","https://openalex.org/W2411584645","https://openalex.org/W3098778979","https://openalex.org/W4238740123","https://openalex.org/W4240893127","https://openalex.org/W4252629933"],"related_works":["https://openalex.org/W4362464865","https://openalex.org/W2098840560","https://openalex.org/W4302604134","https://openalex.org/W2768880727","https://openalex.org/W2319692855","https://openalex.org/W2113146994","https://openalex.org/W2073081213","https://openalex.org/W2621548818","https://openalex.org/W2439052579","https://openalex.org/W2127743278"],"abstract_inverted_index":{"We":[0,79],"present":[1],"an":[2],"in":[3,59,146,190],"silico":[4],"drug":[5],"discovery":[6],"pipeline":[7,41],"developed":[8,43],"and":[9,14,30,144,165,203,214,219,231,233,247],"applied":[10],"for":[11,91,163,185,239,245],"the":[12,33,40,51,60,69,104,157,174,186,198,217,240],"identification":[13],"virtual":[15,67],"screening":[16],"of":[17,28,39,55,85,99,106,116,125,156,223,229,242],"small-molecule":[18,225],"Protein-Protein":[19],"Interaction":[20],"(PPI)":[21],"compounds":[22,101,159,238],"that":[23,110,200],"act":[24,111],"as":[25,89,112,141,167,169,236],"dual":[26,224],"inhibitors":[27,58,115,143,228],"TNF":[29,57,93,117,164,202,230],"RANKL":[31,142,204],"through":[32],"trimerization":[34],"interface.":[35],"The":[36],"cheminformatics":[37],"part":[38],"was":[42,73,160],"by":[44],"combining":[45],"structure-based":[46],"with":[47,119,132,148],"ligand-based":[48],"modeling":[49],"using":[50],"largest":[52],"available":[53,76],"set":[54],"known":[56],"literature":[61],"(2481":[62],"small":[63,87,108,188],"molecules).":[64],"To":[65,207],"facilitate":[66],"screening,":[68],"consensus":[70],"predictive":[71],"model":[72],"made":[74],"freely":[75],"at:":[77],"http://enalos.insilicotox.com/TNFPubChem/.":[78],"thus":[80],"generated":[81],"a":[82,126],"priority":[83],"list":[84],"nine":[86],"molecules":[88,109,137,189],"candidates":[90],"direct":[92,114,128,226],"function":[94,227],"inhibition.":[95],"In":[96],"vitro":[97,147],"evaluation":[98],"these":[100,210],"led":[102],"to":[103,123,150,172,193],"selection":[105],"two":[107,158,187],"potent":[113],"function,":[118],"IC50":[120],"values":[121],"comparable":[122],"those":[124],"previously-described":[127],"inhibitor":[129],"(SPD304),":[130],"but":[131],"significantly":[133],"reduced":[134],"toxicity.":[135],"These":[136],"were":[138,181],"also":[139,182],"identified":[140],"validated":[145],"respect":[149],"this":[151],"second":[152,218],"functionality.":[153],"Direct":[154],"binding":[155],"confirmed":[161],"both":[162],"RANKL,":[166,232],"well":[168],"their":[170],"ability":[171],"inhibit":[173],"biologically-active":[175],"trimer":[176],"forms.":[177],"Molecular":[178],"dynamics":[179],"calculations":[180],"carried":[183],"out":[184],"each":[191],"protein":[192],"offer":[194],"additional":[195],"insight":[196],"into":[197],"interactions":[199],"govern":[201],"complex":[205],"formation.":[206],"our":[208],"knowledge,":[209],"compounds,":[211],"namely":[212],"T8":[213],"T23,":[215],"constitute":[216],"third":[220],"published":[221],"examples":[222],"could":[234],"serve":[235],"lead":[237],"development":[241],"novel":[243],"treatments":[244],"inflammatory":[246],"autoimmune":[248],"diseases.":[249]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":7},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":9},{"year":2021,"cited_by_count":6},{"year":2020,"cited_by_count":9},{"year":2019,"cited_by_count":9},{"year":2018,"cited_by_count":13},{"year":2017,"cited_by_count":3}],"updated_date":"2026-04-10T15:06:20.359241","created_date":"2025-10-10T00:00:00"}