{"id":"https://openalex.org/W2113494611","doi":"https://doi.org/10.1093/bib/bbr017","title":"Identify drug repurposing candidates by mining the Protein Data Bank","display_name":"Identify drug repurposing candidates by mining the Protein Data Bank","publication_year":2011,"publication_date":"2011-04-21","ids":{"openalex":"https://openalex.org/W2113494611","doi":"https://doi.org/10.1093/bib/bbr017","mag":"2113494611","pmid":"https://pubmed.ncbi.nlm.nih.gov/21768131"},"language":"en","primary_location":{"id":"doi:10.1093/bib/bbr017","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bib/bbr017","pdf_url":"https://academic.oup.com/bib/article-pdf/12/4/336/663975/bbr017.pdf","source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"is_oa":false,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Briefings in Bioinformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"bronze","oa_url":"https://academic.oup.com/bib/article-pdf/12/4/336/663975/bbr017.pdf","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5022523991","display_name":"Fabrice Moriaud","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"F. Moriaud","raw_affiliation_strings":["MEDIT SA, 2 rue du Belvedere, 91120 Palaiseau, France. fmoriaud@medit.fr","MEDIT SA, 2 rue du Belvedere, 91120 Palaiseau, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"MEDIT SA, 2 rue du Belvedere, 91120 Palaiseau, France. fmoriaud@medit.fr","institution_ids":[]},{"raw_affiliation_string":"MEDIT SA, 2 rue du Belvedere, 91120 Palaiseau, France","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5011310066","display_name":"St\u00e9phane Richard","orcid":"https://orcid.org/0000-0003-2665-4806"},"institutions":[{"id":"https://openalex.org/I177483745","display_name":"Universit\u00e9 Joseph Fourier","ror":"https://ror.org/02aj0kh94","country_code":"FR","type":"education","lineage":["https://openalex.org/I177483745"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"S. B. Richard","raw_affiliation_strings":["St\u00e9phane B. Richard graduated his PhD in X-ray crystallography from the University Joseph Fourier (Grenoble, France). He conducted 10 years of Chemical Biology Research at the Salk Institute for Biological Sciences (La Jolla, CA) as a Post-Doc and Staff Scientist. He is now MEDIT SA\u2019s Vice President of Business Development"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"St\u00e9phane B. Richard graduated his PhD in X-ray crystallography from the University Joseph Fourier (Grenoble, France). He conducted 10 years of Chemical Biology Research at the Salk Institute for Biological Sciences (La Jolla, CA) as a Post-Doc and Staff Scientist. He is now MEDIT SA\u2019s Vice President of Business Development","institution_ids":["https://openalex.org/I177483745"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036503174","display_name":"Stewart A. Adcock","orcid":null},"institutions":[{"id":"https://openalex.org/I4210134466","display_name":"Computer Emergency Response Team","ror":"https://ror.org/03hwfnp11","country_code":"FR","type":"government","lineage":["https://openalex.org/I4210134466"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"S. A. Adcock","raw_affiliation_strings":["Stewart A. Adcock has overall responsibility for development and implementation of MEDIT's world-class product portfolio. He holds a DPhil from the Department of Physical and Theoretical Chemistry at Oxford University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Stewart A. Adcock has overall responsibility for development and implementation of MEDIT's world-class product portfolio. He holds a DPhil from the Department of Physical and Theoretical Chemistry at Oxford University","institution_ids":["https://openalex.org/I4210134466"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047869351","display_name":"L. Chanas-Martin","orcid":null},"institutions":[{"id":"https://openalex.org/I4210100279","display_name":"Centre de Biologie Structurale","ror":"https://ror.org/0189yvq06","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I154526488","https://openalex.org/I19894307","https://openalex.org/I4210100279"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"L. Chanas-Martin","raw_affiliation_strings":["Laetitia Chanas-Martin, Application Scientist at MEDIT, manages MEDIT's customer support tasks, collaborative projects and research contracts. She holds a PhD in Molecular Modelling from the University of Montpellier II, France. She was hosted at the Centre de Biochimie Structurale"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laetitia Chanas-Martin, Application Scientist at MEDIT, manages MEDIT's customer support tasks, collaborative projects and research contracts. She holds a PhD in Molecular Modelling from the University of Montpellier II, France. She was hosted at the Centre de Biochimie Structurale","institution_ids":["https://openalex.org/I4210100279"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090564314","display_name":"J.-S. Surgand","orcid":null},"institutions":[{"id":"https://openalex.org/I68947357","display_name":"Universit\u00e9 de Strasbourg","ror":"https://ror.org/00pg6eq24","country_code":"FR","type":"education","lineage":["https://openalex.org/I68947357"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"J.-S. Surgand","raw_affiliation_strings":["Jean-S\u00e9bastien Surgand, R&D software developer at MEDIT. He holds a PhD in chemistry from the University of Strasbourg"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Jean-S\u00e9bastien Surgand, R&D software developer at MEDIT. He holds a PhD in chemistry from the University of Strasbourg","institution_ids":["https://openalex.org/I68947357"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043229162","display_name":"Marouane Ben Jelloul","orcid":null},"institutions":[{"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/I4210148356","display_name":"GGD Amsterdam","ror":"https://ror.org/04gbbq803","country_code":"NL","type":"healthcare","lineage":["https://openalex.org/I4210088893","https://openalex.org/I4210148356"]}],"countries":["FR","NL"],"is_corresponding":false,"raw_author_name":"M. Ben Jelloul","raw_affiliation_strings":["Marouane Ben Jelloul, R&D software developer at MEDIT. He was R&D engineer at Structural Biology Group at the Netherlands Cancer Institute (Amsterdam, The Netherlands) and holds Master Degree in physics from Paris 11 University"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Marouane Ben Jelloul, R&D software developer at MEDIT. He was R&D engineer at Structural Biology Group at the Netherlands Cancer Institute (Amsterdam, The Netherlands) and holds Master Degree in physics from Paris 11 University","institution_ids":["https://openalex.org/I277688954","https://openalex.org/I4210148356"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5012825891","display_name":"Fran\u00e7ois Delfaud","orcid":null},"institutions":[{"id":"https://openalex.org/I4210088710","display_name":"Groupe de Recherche en \u00c9conomie Th\u00e9orique et Appliqu\u00e9e","ror":"https://ror.org/0086zww50","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I15057530","https://openalex.org/I4210088710","https://openalex.org/I4210150854"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"F. Delfaud","raw_affiliation_strings":["Fran\u00e7ois Delfaud, CEO MEDIT, founded MEDIT SA in 2003. He holds a master of Theoretical Chemistry and Informatics from Orsay University (France). He prepared a thesis at Synthelabo-Recherche in Molecular Dynamics, and worked for 5 year at Accelrys France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Fran\u00e7ois Delfaud, CEO MEDIT, founded MEDIT SA in 2003. He holds a master of Theoretical Chemistry and Informatics from Orsay University (France). He prepared a thesis at Synthelabo-Recherche in Molecular Dynamics, and worked for 5 year at Accelrys France","institution_ids":["https://openalex.org/I4210088710"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":7,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":4011,"currency":"USD","value_usd":4011},"apc_paid":null,"fwci":4.5666,"has_fulltext":false,"cited_by_count":53,"citation_normalized_percentile":{"value":0.95141863,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"12","issue":"4","first_page":"336","last_page":"340"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9958000183105469,"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":0.9958000183105469,"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/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.9954000115394592,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9677000045776367,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/drug-repositioning","display_name":"Drug repositioning","score":0.755467414855957},{"id":"https://openalex.org/keywords/repurposing","display_name":"Repurposing","score":0.7510097622871399},{"id":"https://openalex.org/keywords/protein-data-bank","display_name":"Protein Data Bank (RCSB PDB)","score":0.69365394115448},{"id":"https://openalex.org/keywords/druggability","display_name":"Druggability","score":0.642270565032959},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.6323823928833008},{"id":"https://openalex.org/keywords/protein-data-bank","display_name":"Protein Data Bank","score":0.5841071605682373},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5829534530639648},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5187302231788635},{"id":"https://openalex.org/keywords/drugbank","display_name":"DrugBank","score":0.4880772829055786},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.4805103540420532},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3456786274909973},{"id":"https://openalex.org/keywords/protein-structure","display_name":"Protein structure","score":0.3347812294960022},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.3085380792617798},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.296395868062973},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.261576771736145},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.12959298491477966}],"concepts":[{"id":"https://openalex.org/C103637391","wikidata":"https://www.wikidata.org/wiki/Q5308921","display_name":"Drug repositioning","level":3,"score":0.755467414855957},{"id":"https://openalex.org/C519536355","wikidata":"https://www.wikidata.org/wiki/Q21021151","display_name":"Repurposing","level":2,"score":0.7510097622871399},{"id":"https://openalex.org/C65556437","wikidata":"https://www.wikidata.org/wiki/Q766195","display_name":"Protein Data Bank (RCSB PDB)","level":2,"score":0.69365394115448},{"id":"https://openalex.org/C10679952","wikidata":"https://www.wikidata.org/wiki/Q5308937","display_name":"Druggability","level":3,"score":0.642270565032959},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.6323823928833008},{"id":"https://openalex.org/C119145174","wikidata":"https://www.wikidata.org/wiki/Q7251429","display_name":"Protein Data Bank","level":3,"score":0.5841071605682373},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5829534530639648},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5187302231788635},{"id":"https://openalex.org/C155261790","wikidata":"https://www.wikidata.org/wiki/Q1122544","display_name":"DrugBank","level":3,"score":0.4880772829055786},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.4805103540420532},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3456786274909973},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.3347812294960022},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.3085380792617798},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.296395868062973},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.261576771736145},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.12959298491477966},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","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/C18903297","wikidata":"https://www.wikidata.org/wiki/Q7150","display_name":"Ecology","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057225","descriptor_name":"Data Mining","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D057225","descriptor_name":"Data Mining","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D057225","descriptor_name":"Data Mining","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D058492","descriptor_name":"Drug Repositioning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D058492","descriptor_name":"Drug Repositioning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D058492","descriptor_name":"Drug Repositioning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":4,"locations":[{"id":"doi:10.1093/bib/bbr017","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bib/bbr017","pdf_url":"https://academic.oup.com/bib/article-pdf/12/4/336/663975/bbr017.pdf","source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"is_oa":false,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Briefings in Bioinformatics","raw_type":"journal-article"},{"id":"pmid:21768131","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/21768131","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":"Briefings in bioinformatics","raw_type":null},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.923.2022","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.923.2022","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://bib.oxfordjournals.org/content/12/4/336.full.pdf","raw_type":"text"},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.929.1780","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.929.1780","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://bib.oxfordjournals.org/content/early/2011/04/21/bib.bbr017.full.pdf","raw_type":"text"}],"best_oa_location":{"id":"doi:10.1093/bib/bbr017","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bib/bbr017","pdf_url":"https://academic.oup.com/bib/article-pdf/12/4/336/663975/bbr017.pdf","source":{"id":"https://openalex.org/S91767247","display_name":"Briefings in Bioinformatics","issn_l":"1467-5463","issn":["1467-5463","1477-4054"],"is_oa":false,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Briefings in Bioinformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being","score":0.7699999809265137}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":11,"referenced_works":["https://openalex.org/W1969001875","https://openalex.org/W1971213794","https://openalex.org/W1977467384","https://openalex.org/W1980047995","https://openalex.org/W1994103352","https://openalex.org/W2034117330","https://openalex.org/W2043872463","https://openalex.org/W2090104549","https://openalex.org/W2117112680","https://openalex.org/W2130479394","https://openalex.org/W2138512826"],"related_works":["https://openalex.org/W4387572939","https://openalex.org/W2899096130","https://openalex.org/W3190782215","https://openalex.org/W2902729297","https://openalex.org/W3110500039","https://openalex.org/W4255531208","https://openalex.org/W4320009247","https://openalex.org/W4206422705","https://openalex.org/W2991189557","https://openalex.org/W3186872001"],"abstract_inverted_index":{"Predicting":[0],"off-targets":[1],"by":[2,189],"computational":[3,17],"methods":[4],"is":[5,32,46,65,174,233],"gaining":[6],"increasing":[7],"interest":[8],"in":[9,34,123,243],"early-stage":[10],"drug":[11,103],"discovery.":[12],"Here,":[13],"we":[14,136,186],"present":[15],"a":[16,28,71,85,96,108,150],"method":[18],"based":[19],"on":[20,130],"full":[21,118],"3D":[22,25,230],"comparisons":[23],"of":[24,115,120,143,152,201,226,237],"structures.":[26,231],"When":[27],"similar":[29,56],"binding":[30,76,167],"site":[31,168],"detected":[33],"the":[35,49,75,79,113,117,124,141,191,198,224,238,244],"Protein":[36],"Data":[37],"Bank":[38],"(PDB)":[39],"(or":[40],"any":[41],"protein":[42,159,202,239],"structure":[43,151],"database),":[44],"it":[45,69,82],"possible":[47,91],"that":[48,55,188],"corresponding":[50],"ligand":[51],"also":[52],"binds":[53],"to":[54,89,147,177,215,223],"site.":[57,248],"On":[58,78],"one":[59],"hand,":[60,81],"this":[61,134,184,218],"target":[62],"hopping":[63],"case":[64],"probably":[66],"rare":[67],"because":[68],"requires":[70],"high":[72],"similarity":[73],"between":[74],"sites.":[77],"other":[80],"could":[83],"be":[84,106,221],"strong":[86],"rational":[87],"evidence":[88],"highlight":[90],"off-target":[92],"reactions":[93],"and":[94,126,149,170,210],"possibly":[95],"potential":[97],"undesired":[98],"side":[99],"effect.":[100],"This":[101,232],"target-based":[102],"repurposing":[104,142,173],"can":[105,220],"extended":[107],"significant":[109],"step":[110],"further":[111],"with":[112,154,197,235],"capability":[114],"searching":[116],"surface":[119],"all":[121],"proteins":[122,194],"PDB,":[125],"therefore":[127,171],"not":[128],"relying":[129],"pocket":[131],"detection.":[132],"Using":[133],"approach,":[135],"describe":[137],"how":[138],"MED-SuMo":[139],"reproduces":[140],"tadalafil":[144],"from":[145,229],"PDE5A":[146],"PDE4A":[148,153],"tadalafil.":[155],"Searching":[156],"for":[157,165,180,193],"local":[158],"similarities":[160,169,196],"generates":[161],"more":[162,175],"hits":[163],"than":[164,179],"whole":[166],"fragment":[172,216],"likely":[176],"occur":[178],"drug-sized":[181],"compounds.":[182],"In":[183],"work,":[185],"illustrate":[187],"mining":[190],"PDB":[192],"sharing":[195],"hinge":[199,241],"region":[200],"kinases.":[203],"The":[204],"experimentally":[205],"validated":[206],"examples,":[207],"biotin":[208],"carboxylase":[209],"synapsin,":[211],"are":[212],"retrieved.":[213],"Further":[214],"repurposing,":[217],"approach":[219],"applied":[222],"detection":[225,236],"druggable":[227],"sites":[228],"illustrated":[234],"kinase":[240],"motif":[242],"HIV-RT":[245],"non-nucleosidic":[246],"allosteric":[247]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":7},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":12},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":5},{"year":2012,"cited_by_count":4}],"updated_date":"2026-06-16T07:32:37.131356","created_date":"2025-10-10T00:00:00"}