{"id":"https://openalex.org/W2529723635","doi":"https://doi.org/10.1007/s10822-016-9979-z","title":"Docking-undocking combination applied to the D3R Grand Challenge 2015","display_name":"Docking-undocking combination applied to the D3R Grand Challenge 2015","publication_year":2016,"publication_date":"2016-09-01","ids":{"openalex":"https://openalex.org/W2529723635","doi":"https://doi.org/10.1007/s10822-016-9979-z","mag":"2529723635","pmid":"https://pubmed.ncbi.nlm.nih.gov/27709317"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-016-9979-z","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-016-9979-z","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5065798757","display_name":"Sergio Ruiz\u2010Carmona","orcid":"https://orcid.org/0000-0003-4920-5915"},"institutions":[{"id":"https://openalex.org/I4388891874","display_name":"Institut de Biomedicina de la Universitat de Barcelona","ror":"https://ror.org/01y43zx14","country_code":null,"type":"education","lineage":["https://openalex.org/I4388891874","https://openalex.org/I71999127"]},{"id":"https://openalex.org/I71999127","display_name":"Universitat de Barcelona","ror":"https://ror.org/021018s57","country_code":"ES","type":"education","lineage":["https://openalex.org/I71999127"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Sergio Ruiz-Carmona","raw_affiliation_strings":["Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Institut de Biomedicina de la Universitat de Barcelona (IBUB), Universitat de Barcelona, Av. Joan XXIII s/n, 08028, Barcelona, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Institut de Biomedicina de la Universitat de Barcelona (IBUB), Universitat de Barcelona, Av. Joan XXIII s/n, 08028, Barcelona, Spain","institution_ids":["https://openalex.org/I71999127","https://openalex.org/I4388891874"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5037789245","display_name":"Xavier Barril","orcid":"https://orcid.org/0000-0002-0281-1347"},"institutions":[{"id":"https://openalex.org/I11932220","display_name":"Instituci\u00f3 Catalana de Recerca i Estudis Avan\u00e7ats","ror":"https://ror.org/0371hy230","country_code":"ES","type":"nonprofit","lineage":["https://openalex.org/I11932220"]},{"id":"https://openalex.org/I4388891874","display_name":"Institut de Biomedicina de la Universitat de Barcelona","ror":"https://ror.org/01y43zx14","country_code":null,"type":"education","lineage":["https://openalex.org/I4388891874","https://openalex.org/I71999127"]},{"id":"https://openalex.org/I71999127","display_name":"Universitat de Barcelona","ror":"https://ror.org/021018s57","country_code":"ES","type":"education","lineage":["https://openalex.org/I71999127"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Xavier Barril","raw_affiliation_strings":["Catalan Institution for Research and Advanced Studies (ICREA), Passeig Llu\u00eds Companys 23, 08010, Barcelona, Spain. xbarril@ub.edu","Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Institut de Biomedicina de la Universitat de Barcelona (IBUB), Universitat de Barcelona, Av. Joan XXIII s/n, 08028, Barcelona, Spain. xbarril@ub.edu","Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Institut de Biomedicina de la Universitat de Barcelona (IBUB), Universitat de Barcelona, Av. Joan XXIII s/n, 08028, Barcelona, Spain"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Catalan Institution for Research and Advanced Studies (ICREA), Passeig Llu\u00eds Companys 23, 08010, Barcelona, Spain. xbarril@ub.edu","institution_ids":["https://openalex.org/I11932220"]},{"raw_affiliation_string":"Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Institut de Biomedicina de la Universitat de Barcelona (IBUB), Universitat de Barcelona, Av. Joan XXIII s/n, 08028, Barcelona, Spain. xbarril@ub.edu","institution_ids":["https://openalex.org/I71999127"]},{"raw_affiliation_string":"Departament de Fisicoqu\u00edmica, Facultat de Farm\u00e0cia, Institut de Biomedicina de la Universitat de Barcelona (IBUB), Universitat de Barcelona, Av. Joan XXIII s/n, 08028, Barcelona, Spain","institution_ids":["https://openalex.org/I71999127","https://openalex.org/I4388891874"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":0.1741,"has_fulltext":false,"cited_by_count":3,"citation_normalized_percentile":{"value":0.65305895,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"30","issue":"9","first_page":"805","last_page":"815"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12254","display_name":"Machine Learning in Bioinformatics","score":0.9624999761581421,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T12254","display_name":"Machine Learning in Bioinformatics","score":0.9624999761581421,"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":0.9394000172615051,"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/grand-challenges","display_name":"Grand Challenges","score":0.6141189932823181},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3068671226501465}],"concepts":[{"id":"https://openalex.org/C2777362162","wikidata":"https://www.wikidata.org/wiki/Q5594431","display_name":"Grand Challenges","level":2,"score":0.6141189932823181},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3068671226501465},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","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":"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":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"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":"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":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018841","descriptor_name":"HSP90 Heat-Shock Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018841","descriptor_name":"HSP90 Heat-Shock Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018841","descriptor_name":"HSP90 Heat-Shock Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-016-9979-z","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-016-9979-z","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:27709317","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/27709317","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of computer-aided molecular design","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G5254701857","display_name":null,"funder_award_id":"2014 SGR 1189","funder_id":"https://openalex.org/F4320321505","funder_display_name":"Generalitat de Catalunya"}],"funders":[{"id":"https://openalex.org/F4320321505","display_name":"Generalitat de Catalunya","ror":"https://ror.org/01bg62x04"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":48,"referenced_works":["https://openalex.org/W1484366044","https://openalex.org/W1653739410","https://openalex.org/W1972202745","https://openalex.org/W1975875968","https://openalex.org/W1982441109","https://openalex.org/W1991985798","https://openalex.org/W1993951624","https://openalex.org/W1993961204","https://openalex.org/W1995952752","https://openalex.org/W1998000033","https://openalex.org/W2004124673","https://openalex.org/W2007054671","https://openalex.org/W2007910999","https://openalex.org/W2008518939","https://openalex.org/W2010280951","https://openalex.org/W2012531135","https://openalex.org/W2014060139","https://openalex.org/W2020430186","https://openalex.org/W2043383571","https://openalex.org/W2044444984","https://openalex.org/W2053717624","https://openalex.org/W2061097764","https://openalex.org/W2061305961","https://openalex.org/W2074978477","https://openalex.org/W2082354710","https://openalex.org/W2084485490","https://openalex.org/W2087271871","https://openalex.org/W2089879448","https://openalex.org/W2109632148","https://openalex.org/W2109801072","https://openalex.org/W2112411768","https://openalex.org/W2113007147","https://openalex.org/W2120551199","https://openalex.org/W2127758174","https://openalex.org/W2128199503","https://openalex.org/W2128494768","https://openalex.org/W2130479394","https://openalex.org/W2145722722","https://openalex.org/W2154670681","https://openalex.org/W2161117545","https://openalex.org/W2161239029","https://openalex.org/W2311078281","https://openalex.org/W2318777851","https://openalex.org/W2333149052","https://openalex.org/W2404459885","https://openalex.org/W2406085922","https://openalex.org/W2554932040","https://openalex.org/W4210388672"],"related_works":["https://openalex.org/W2748952813","https://openalex.org/W2390279801","https://openalex.org/W2358668433","https://openalex.org/W2376932109","https://openalex.org/W2001405890","https://openalex.org/W2581004417","https://openalex.org/W2382290278","https://openalex.org/W2478288626","https://openalex.org/W4391913857","https://openalex.org/W2350741829"],"abstract_inverted_index":null,"counts_by_year":[{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2017,"cited_by_count":1}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}