{"id":"https://openalex.org/W2173904552","doi":"https://doi.org/10.1021/acs.jcim.5b00339","title":"Predicting Binding Poses and Affinities in the CSAR 2013\u20132014 Docking Exercises Using the Knowledge-Based Convex-PL Potential","display_name":"Predicting Binding Poses and Affinities in the CSAR 2013\u20132014 Docking Exercises Using the Knowledge-Based Convex-PL Potential","publication_year":2015,"publication_date":"2015-11-16","ids":{"openalex":"https://openalex.org/W2173904552","doi":"https://doi.org/10.1021/acs.jcim.5b00339","mag":"2173904552","pmid":"https://pubmed.ncbi.nlm.nih.gov/26569136"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5b00339","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5b00339","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","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/A5009307435","display_name":"Sergei Grudinin","orcid":"https://orcid.org/0000-0002-1903-7220"},"institutions":[{"id":"https://openalex.org/I106785703","display_name":"Institut polytechnique de Grenoble","ror":"https://ror.org/05sbt2524","country_code":"FR","type":"education","lineage":["https://openalex.org/I106785703","https://openalex.org/I899635006"]},{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I1326498283","display_name":"Institut national de recherche en sciences et technologies du num\u00e9rique","ror":"https://ror.org/02kvxyf05","country_code":"FR","type":"government","lineage":["https://openalex.org/I1326498283"]},{"id":"https://openalex.org/I4210101348","display_name":"Centre Inria de l'Universit\u00e9 Grenoble Alpes","ror":"https://ror.org/00n8d6z93","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1326498283","https://openalex.org/I4210101348"]},{"id":"https://openalex.org/I4210149092","display_name":"Laboratoire Jean Kuntzmann","ror":"https://ror.org/04ett5b41","country_code":"FR","type":"facility","lineage":["https://openalex.org/I106785703","https://openalex.org/I1294671590","https://openalex.org/I1326498283","https://openalex.org/I4210149092","https://openalex.org/I899635006","https://openalex.org/I899635006"]},{"id":"https://openalex.org/I899635006","display_name":"Universit\u00e9 Grenoble Alpes","ror":"https://ror.org/02rx3b187","country_code":"FR","type":"education","lineage":["https://openalex.org/I899635006"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"Sergei Grudinin","raw_affiliation_strings":["CNRS, LJK, F-38000 Grenoble, France","Inria, F-38000 Grenoble, France","University\rGrenoble Alpes, LJK, F-38000 Grenoble, France","NANO-D - Algorithms for Modeling and Simulation of Nanosystems (Inria GIANT DRT/LETI/DACLE Batiment 51C - Minatec Campus 17 rue des Martyrs 38054 Grenoble Cedex - France)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CNRS, LJK, F-38000 Grenoble, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4210149092","https://openalex.org/I899635006"]},{"raw_affiliation_string":"Inria, F-38000 Grenoble, France","institution_ids":["https://openalex.org/I1326498283","https://openalex.org/I4210101348","https://openalex.org/I899635006"]},{"raw_affiliation_string":"University\rGrenoble Alpes, LJK, F-38000 Grenoble, France","institution_ids":["https://openalex.org/I4210149092","https://openalex.org/I899635006"]},{"raw_affiliation_string":"NANO-D - Algorithms for Modeling and Simulation of Nanosystems (Inria GIANT DRT/LETI/DACLE Batiment 51C - Minatec Campus 17 rue des Martyrs 38054 Grenoble Cedex - France)","institution_ids":["https://openalex.org/I106785703","https://openalex.org/I4210101348"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5085541533","display_name":"Petr Popov","orcid":"https://orcid.org/0000-0003-3745-7154"},"institutions":[{"id":"https://openalex.org/I106785703","display_name":"Institut polytechnique de Grenoble","ror":"https://ror.org/05sbt2524","country_code":"FR","type":"education","lineage":["https://openalex.org/I106785703","https://openalex.org/I899635006"]},{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I1326498283","display_name":"Institut national de recherche en sciences et technologies du num\u00e9rique","ror":"https://ror.org/02kvxyf05","country_code":"FR","type":"government","lineage":["https://openalex.org/I1326498283"]},{"id":"https://openalex.org/I153845743","display_name":"Moscow Institute of Physics and Technology","ror":"https://ror.org/00v0z9322","country_code":"RU","type":"education","lineage":["https://openalex.org/I153845743"]},{"id":"https://openalex.org/I4210101348","display_name":"Centre Inria de l'Universit\u00e9 Grenoble Alpes","ror":"https://ror.org/00n8d6z93","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1326498283","https://openalex.org/I4210101348"]},{"id":"https://openalex.org/I4210149092","display_name":"Laboratoire Jean Kuntzmann","ror":"https://ror.org/04ett5b41","country_code":"FR","type":"facility","lineage":["https://openalex.org/I106785703","https://openalex.org/I1294671590","https://openalex.org/I1326498283","https://openalex.org/I4210149092","https://openalex.org/I899635006","https://openalex.org/I899635006"]},{"id":"https://openalex.org/I899635006","display_name":"Universit\u00e9 Grenoble Alpes","ror":"https://ror.org/02rx3b187","country_code":"FR","type":"education","lineage":["https://openalex.org/I899635006"]}],"countries":["FR","RU"],"is_corresponding":false,"raw_author_name":"Petr Popov","raw_affiliation_strings":["CNRS, LJK, F-38000 Grenoble, France","Inria, F-38000 Grenoble, France","Moscow Institute of Physics and Technology, Dolgoprudniy, 141700, Russia","University\rGrenoble Alpes, LJK, F-38000 Grenoble, France","MIPT - Moscow Institute of Physics and Technology [Moscow] (9 Institutskiy per., Dolgoprudny, Moscow Region, 141701 - Russia)","NANO-D - Algorithms for Modeling and Simulation of Nanosystems (Inria GIANT DRT/LETI/DACLE Batiment 51C - Minatec Campus 17 rue des Martyrs 38054 Grenoble Cedex - France)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CNRS, LJK, F-38000 Grenoble, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4210149092","https://openalex.org/I899635006"]},{"raw_affiliation_string":"Inria, F-38000 Grenoble, France","institution_ids":["https://openalex.org/I1326498283","https://openalex.org/I4210101348","https://openalex.org/I899635006"]},{"raw_affiliation_string":"Moscow Institute of Physics and Technology, Dolgoprudniy, 141700, Russia","institution_ids":["https://openalex.org/I153845743"]},{"raw_affiliation_string":"University\rGrenoble Alpes, LJK, F-38000 Grenoble, France","institution_ids":["https://openalex.org/I4210149092","https://openalex.org/I899635006"]},{"raw_affiliation_string":"MIPT - Moscow Institute of Physics and Technology [Moscow] (9 Institutskiy per., Dolgoprudny, Moscow Region, 141701 - Russia)","institution_ids":["https://openalex.org/I153845743"]},{"raw_affiliation_string":"NANO-D - Algorithms for Modeling and Simulation of Nanosystems (Inria GIANT DRT/LETI/DACLE Batiment 51C - Minatec Campus 17 rue des Martyrs 38054 Grenoble Cedex - France)","institution_ids":["https://openalex.org/I106785703","https://openalex.org/I4210101348"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036090661","display_name":"\u00c9milie Neveu","orcid":"https://orcid.org/0000-0002-2835-1502"},"institutions":[{"id":"https://openalex.org/I106785703","display_name":"Institut polytechnique de Grenoble","ror":"https://ror.org/05sbt2524","country_code":"FR","type":"education","lineage":["https://openalex.org/I106785703","https://openalex.org/I899635006"]},{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I1326498283","display_name":"Institut national de recherche en sciences et technologies du num\u00e9rique","ror":"https://ror.org/02kvxyf05","country_code":"FR","type":"government","lineage":["https://openalex.org/I1326498283"]},{"id":"https://openalex.org/I4210101348","display_name":"Centre Inria de l'Universit\u00e9 Grenoble Alpes","ror":"https://ror.org/00n8d6z93","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1326498283","https://openalex.org/I4210101348"]},{"id":"https://openalex.org/I4210149092","display_name":"Laboratoire Jean Kuntzmann","ror":"https://ror.org/04ett5b41","country_code":"FR","type":"facility","lineage":["https://openalex.org/I106785703","https://openalex.org/I1294671590","https://openalex.org/I1326498283","https://openalex.org/I4210149092","https://openalex.org/I899635006","https://openalex.org/I899635006"]},{"id":"https://openalex.org/I899635006","display_name":"Universit\u00e9 Grenoble Alpes","ror":"https://ror.org/02rx3b187","country_code":"FR","type":"education","lineage":["https://openalex.org/I899635006"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Emilie Neveu","raw_affiliation_strings":["CNRS, LJK, F-38000 Grenoble, France","Inria, F-38000 Grenoble, France","University\rGrenoble Alpes, LJK, F-38000 Grenoble, France","NANO-D - Algorithms for Modeling and Simulation of Nanosystems (Inria GIANT DRT/LETI/DACLE Batiment 51C - Minatec Campus 17 rue des Martyrs 38054 Grenoble Cedex - France)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CNRS, LJK, F-38000 Grenoble, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4210149092","https://openalex.org/I899635006"]},{"raw_affiliation_string":"Inria, F-38000 Grenoble, France","institution_ids":["https://openalex.org/I1326498283","https://openalex.org/I4210101348","https://openalex.org/I899635006"]},{"raw_affiliation_string":"University\rGrenoble Alpes, LJK, F-38000 Grenoble, France","institution_ids":["https://openalex.org/I4210149092","https://openalex.org/I899635006"]},{"raw_affiliation_string":"NANO-D - Algorithms for Modeling and Simulation of Nanosystems (Inria GIANT DRT/LETI/DACLE Batiment 51C - Minatec Campus 17 rue des Martyrs 38054 Grenoble Cedex - France)","institution_ids":["https://openalex.org/I106785703","https://openalex.org/I4210101348"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5040153727","display_name":"Georgy Cheremovskiy","orcid":null},"institutions":[{"id":"https://openalex.org/I106785703","display_name":"Institut polytechnique de Grenoble","ror":"https://ror.org/05sbt2524","country_code":"FR","type":"education","lineage":["https://openalex.org/I106785703","https://openalex.org/I899635006"]},{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I1326498283","display_name":"Institut national de recherche en sciences et technologies du num\u00e9rique","ror":"https://ror.org/02kvxyf05","country_code":"FR","type":"government","lineage":["https://openalex.org/I1326498283"]},{"id":"https://openalex.org/I153845743","display_name":"Moscow Institute of Physics and Technology","ror":"https://ror.org/00v0z9322","country_code":"RU","type":"education","lineage":["https://openalex.org/I153845743"]},{"id":"https://openalex.org/I4210101348","display_name":"Centre Inria de l'Universit\u00e9 Grenoble Alpes","ror":"https://ror.org/00n8d6z93","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1326498283","https://openalex.org/I4210101348"]},{"id":"https://openalex.org/I4210149092","display_name":"Laboratoire Jean Kuntzmann","ror":"https://ror.org/04ett5b41","country_code":"FR","type":"facility","lineage":["https://openalex.org/I106785703","https://openalex.org/I1294671590","https://openalex.org/I1326498283","https://openalex.org/I4210149092","https://openalex.org/I899635006","https://openalex.org/I899635006"]},{"id":"https://openalex.org/I899635006","display_name":"Universit\u00e9 Grenoble Alpes","ror":"https://ror.org/02rx3b187","country_code":"FR","type":"education","lineage":["https://openalex.org/I899635006"]}],"countries":["FR","RU"],"is_corresponding":false,"raw_author_name":"Georgy Cheremovskiy","raw_affiliation_strings":["CNRS, LJK, F-38000 Grenoble, France","Inria, F-38000 Grenoble, France","Moscow Institute of Physics and Technology, Dolgoprudniy, 141700, Russia","University\rGrenoble Alpes, LJK, F-38000 Grenoble, France","MIPT - Moscow Institute of Physics and Technology [Moscow] (9 Institutskiy per., Dolgoprudny, Moscow Region, 141701 - Russia)","NANO-D - Algorithms for Modeling and Simulation of Nanosystems (Inria GIANT DRT/LETI/DACLE Batiment 51C - Minatec Campus 17 rue des Martyrs 38054 Grenoble Cedex - France)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"CNRS, LJK, F-38000 Grenoble, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I4210149092","https://openalex.org/I899635006"]},{"raw_affiliation_string":"Inria, F-38000 Grenoble, France","institution_ids":["https://openalex.org/I1326498283","https://openalex.org/I4210101348","https://openalex.org/I899635006"]},{"raw_affiliation_string":"Moscow Institute of Physics and Technology, Dolgoprudniy, 141700, Russia","institution_ids":["https://openalex.org/I153845743"]},{"raw_affiliation_string":"University\rGrenoble Alpes, LJK, F-38000 Grenoble, France","institution_ids":["https://openalex.org/I4210149092","https://openalex.org/I899635006"]},{"raw_affiliation_string":"MIPT - Moscow Institute of Physics and Technology [Moscow] (9 Institutskiy per., Dolgoprudny, Moscow Region, 141701 - Russia)","institution_ids":["https://openalex.org/I153845743"]},{"raw_affiliation_string":"NANO-D - Algorithms for Modeling and Simulation of Nanosystems (Inria GIANT DRT/LETI/DACLE Batiment 51C - Minatec Campus 17 rue des Martyrs 38054 Grenoble Cedex - France)","institution_ids":["https://openalex.org/I106785703","https://openalex.org/I4210101348"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5009307435"],"corresponding_institution_ids":["https://openalex.org/I106785703","https://openalex.org/I1294671590","https://openalex.org/I1326498283","https://openalex.org/I4210101348","https://openalex.org/I4210149092","https://openalex.org/I899635006"],"apc_list":null,"apc_paid":null,"fwci":1.6715,"has_fulltext":false,"cited_by_count":9,"citation_normalized_percentile":{"value":0.85358279,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"56","issue":"6","first_page":"1053","last_page":"1062"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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":0.9998999834060669,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.989300012588501,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9803000092506409,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/affinities","display_name":"Affinities","score":0.7089350819587708},{"id":"https://openalex.org/keywords/binding-affinities","display_name":"Binding affinities","score":0.6016760468482971},{"id":"https://openalex.org/keywords/ranking","display_name":"Ranking (information retrieval)","score":0.5957741737365723},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.5912741422653198},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4906124174594879},{"id":"https://openalex.org/keywords/regular-polygon","display_name":"Regular polygon","score":0.47266754508018494},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.4284849166870117},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4108901619911194},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3347690999507904},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.32489439845085144},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.26630455255508423},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.26066213846206665},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2010703980922699},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.11896312236785889},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.10881349444389343},{"id":"https://openalex.org/keywords/genetics","display_name":"Genetics","score":0.09860193729400635},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.0764341652393341}],"concepts":[{"id":"https://openalex.org/C2780283098","wikidata":"https://www.wikidata.org/wiki/Q4688960","display_name":"Affinities","level":2,"score":0.7089350819587708},{"id":"https://openalex.org/C3018795828","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Binding affinities","level":3,"score":0.6016760468482971},{"id":"https://openalex.org/C189430467","wikidata":"https://www.wikidata.org/wiki/Q7293293","display_name":"Ranking (information retrieval)","level":2,"score":0.5957741737365723},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5912741422653198},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4906124174594879},{"id":"https://openalex.org/C112680207","wikidata":"https://www.wikidata.org/wiki/Q714886","display_name":"Regular polygon","level":2,"score":0.47266754508018494},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.4284849166870117},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4108901619911194},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3347690999507904},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.32489439845085144},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.26630455255508423},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.26066213846206665},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2010703980922699},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.11896312236785889},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.10881349444389343},{"id":"https://openalex.org/C54355233","wikidata":"https://www.wikidata.org/wiki/Q7162","display_name":"Genetics","level":1,"score":0.09860193729400635},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.0764341652393341},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0}],"mesh":[{"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":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","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":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.5b00339","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5b00339","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:26569136","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/26569136","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 chemical information and modeling","raw_type":null},{"id":"pmh:oai:HAL:hal-01258022v1","is_oa":false,"landing_page_url":"https://inria.hal.science/hal-01258022","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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Information and Modeling, 2016, 56 (6), pp.1053-1062. ⟨10.1021/acs.jcim.5b00339⟩","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.6000000238418579,"id":"https://metadata.un.org/sdg/17","display_name":"Partnerships for the goals"}],"awards":[{"id":"https://openalex.org/G1765763729","display_name":null,"funder_award_id":"ANR-11-MONU-006-01","funder_id":"https://openalex.org/F4320320883","funder_display_name":"Agence Nationale de la Recherche"},{"id":"https://openalex.org/G2914748784","display_name":"Polynomial Expansions of Protein Structures and Interactions","funder_award_id":"ANR-11-MONU-0006","funder_id":"https://openalex.org/F4320320883","funder_display_name":"Agence Nationale de la Recherche"},{"id":"https://openalex.org/G4545834474","display_name":null,"funder_award_id":"ANR-2010-JCJC-0206-01","funder_id":"https://openalex.org/F4320320883","funder_display_name":"Agence Nationale de la Recherche"},{"id":"https://openalex.org/G5178004458","display_name":null,"funder_award_id":"14.587.21.0011","funder_id":"https://openalex.org/F4320321912","funder_display_name":"Ministry of Education and Science of the Russian Federation"}],"funders":[{"id":"https://openalex.org/F4320320883","display_name":"Agence Nationale de la Recherche","ror":"https://ror.org/00rbzpz17"},{"id":"https://openalex.org/F4320321912","display_name":"Ministry of Education and Science of the Russian Federation","ror":"https://ror.org/00ghqgy32"},{"id":"https://openalex.org/F4320332169","display_name":"Directorate for Computer and Information Science and Engineering","ror":"https://ror.org/025kzpk63"},{"id":"https://openalex.org/F4320334960","display_name":"Seventh Framework Programme","ror":"https://ror.org/00k4n6c32"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":60,"referenced_works":["https://openalex.org/W1566752206","https://openalex.org/W1592950931","https://openalex.org/W1601928101","https://openalex.org/W1605578858","https://openalex.org/W1656114533","https://openalex.org/W1658199422","https://openalex.org/W1834365857","https://openalex.org/W1966078827","https://openalex.org/W1972148009","https://openalex.org/W1973974137","https://openalex.org/W1974324284","https://openalex.org/W1985588649","https://openalex.org/W1986240377","https://openalex.org/W1988437166","https://openalex.org/W1993046136","https://openalex.org/W1993403967","https://openalex.org/W1995431912","https://openalex.org/W2003356525","https://openalex.org/W2012084558","https://openalex.org/W2013085020","https://openalex.org/W2014704001","https://openalex.org/W2025006523","https://openalex.org/W2028609644","https://openalex.org/W2032804939","https://openalex.org/W2039350725","https://openalex.org/W2040990879","https://openalex.org/W2044098211","https://openalex.org/W2048214699","https://openalex.org/W2049185580","https://openalex.org/W2050273205","https://openalex.org/W2051381895","https://openalex.org/W2054394841","https://openalex.org/W2056179306","https://openalex.org/W2057633968","https://openalex.org/W2060778016","https://openalex.org/W2066515324","https://openalex.org/W2067732724","https://openalex.org/W2073021822","https://openalex.org/W2088602550","https://openalex.org/W2090412935","https://openalex.org/W2092285329","https://openalex.org/W2092723276","https://openalex.org/W2093426296","https://openalex.org/W2096360825","https://openalex.org/W2118233996","https://openalex.org/W2121895929","https://openalex.org/W2128332459","https://openalex.org/W2131063642","https://openalex.org/W2134967712","https://openalex.org/W2140574901","https://openalex.org/W2145154167","https://openalex.org/W2158360182","https://openalex.org/W2162166182","https://openalex.org/W2165179864","https://openalex.org/W2169678694","https://openalex.org/W2200337275","https://openalex.org/W4211156111","https://openalex.org/W4238924361","https://openalex.org/W4250589301","https://openalex.org/W4293775970"],"related_works":["https://openalex.org/W3187200704","https://openalex.org/W2903287478","https://openalex.org/W2031259671","https://openalex.org/W3112966125","https://openalex.org/W1990832091","https://openalex.org/W4240532245","https://openalex.org/W1961356786","https://openalex.org/W4392059316","https://openalex.org/W2073233024","https://openalex.org/W1966443150"],"abstract_inverted_index":{"The":[0,22],"2013-2014":[1],"CSAR":[2,94],"docking":[3],"exercise":[4,67],"was":[5],"the":[6,10,13,27,39,52,65,79,93,99,107,131],"opportunity":[7],"to":[8,25,47,123],"assess":[9],"performance":[11,89],"of":[12,31,92,133],"novel":[14],"knowledge-based":[15],"potential":[16,28,45],"we":[17,58,85,139],"are":[18,109],"developing,":[19],"named":[20],"Convex-PL.":[21],"data":[23],"used":[24],"derive":[26],"consists":[29],"only":[30],"structural":[32],"information":[33],"from":[34],"protein-ligand":[35,115],"interfaces":[36],"found":[37],"in":[38,51,64,78,90,130],"PDBBind":[40],"database.":[41],"As":[42],"expected,":[43],"our":[44,104,134],"proved":[46],"be":[48,124],"very":[49],"efficient":[50],"near-native":[53,62,72],"pose":[54],"detection":[55],"exercises,":[56,97],"where":[57,98],"correctly":[59],"predicted":[60],"two":[61],"poses":[63,73],"2013":[66],"and":[68,75,106,127],"also":[69],"ranked":[70],"22":[71],"first":[74],"2":[76],"second":[77],"2014":[80],"exercise.":[81],"Somewhat":[82],"more":[83],"surprisingly,":[84],"obtained":[86],"a":[87,125],"fair":[88],"some":[91],"affinity":[95,118],"ranking":[96],"Spearman":[100],"correlation":[101],"coefficients":[102],"between":[103],"predictions":[105],"experiments":[108],"greater":[110],"than":[111],"0.5":[112],"for":[113],"several":[114],"sets.":[116],"Nonetheless,":[117],"prediction":[119],"exercises":[120],"turned":[121],"out":[122],"challenge,":[126],"significant":[128],"progress":[129],"development":[132],"method":[135],"is":[136],"needed":[137],"before":[138],"can":[140],"successfully":[141],"predict":[142],"binding":[143],"constants.":[144]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":3}],"updated_date":"2026-07-28T07:46:37.118299","created_date":"2025-10-10T00:00:00"}