{"id":"https://openalex.org/W2889253803","doi":"https://doi.org/10.1007/s10822-018-0155-5","title":"Rescoring of docking poses under Occam\u2019s Razor: are there simpler solutions?","display_name":"Rescoring of docking poses under Occam\u2019s Razor: are there simpler solutions?","publication_year":2018,"publication_date":"2018-09-01","ids":{"openalex":"https://openalex.org/W2889253803","doi":"https://doi.org/10.1007/s10822-018-0155-5","mag":"2889253803","pmid":"https://pubmed.ncbi.nlm.nih.gov/30173397"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-018-0155-5","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-018-0155-5","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/A5032456402","display_name":"Michael Zhenin","orcid":null},"institutions":[{"id":"https://openalex.org/I13955877","display_name":"Bar-Ilan University","ror":"https://ror.org/03kgsv495","country_code":"IL","type":"education","lineage":["https://openalex.org/I13955877"]}],"countries":["IL"],"is_corresponding":true,"raw_author_name":"Michael Zhenin","raw_affiliation_strings":["Bar Ilan University, 5290002, Ramat-Gan, Israel"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Bar Ilan University, 5290002, Ramat-Gan, Israel","institution_ids":["https://openalex.org/I13955877"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5019587346","display_name":"Malkeet Singh Bahia","orcid":null},"institutions":[{"id":"https://openalex.org/I13955877","display_name":"Bar-Ilan University","ror":"https://ror.org/03kgsv495","country_code":"IL","type":"education","lineage":["https://openalex.org/I13955877"]}],"countries":["IL"],"is_corresponding":false,"raw_author_name":"Malkeet Singh Bahia","raw_affiliation_strings":["Bar Ilan University, 5290002, Ramat-Gan, Israel"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Bar Ilan University, 5290002, Ramat-Gan, Israel","institution_ids":["https://openalex.org/I13955877"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014604100","display_name":"Gilles Marcou","orcid":"https://orcid.org/0000-0003-1676-6708"},"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":"Gilles Marcou","raw_affiliation_strings":["Universit\u00e9 de Strasbourg, 1 rue B. Pascal, 67000, Strasbourg, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universit\u00e9 de Strasbourg, 1 rue B. Pascal, 67000, Strasbourg, France","institution_ids":["https://openalex.org/I68947357"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5070041767","display_name":"Alexandre Varnek","orcid":"https://orcid.org/0000-0003-1886-925X"},"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":"Alexandre Varnek","raw_affiliation_strings":["Universit\u00e9 de Strasbourg, 1 rue B. Pascal, 67000, Strasbourg, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Universit\u00e9 de Strasbourg, 1 rue B. Pascal, 67000, Strasbourg, France","institution_ids":["https://openalex.org/I68947357"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5010899423","display_name":"Hanoch Senderowitz","orcid":"https://orcid.org/0000-0003-0076-1355"},"institutions":[{"id":"https://openalex.org/I13955877","display_name":"Bar-Ilan University","ror":"https://ror.org/03kgsv495","country_code":"IL","type":"education","lineage":["https://openalex.org/I13955877"]}],"countries":["IL"],"is_corresponding":false,"raw_author_name":"Hanoch Senderowitz","raw_affiliation_strings":["Bar Ilan University, 5290002, Ramat-Gan, Israel"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Bar Ilan University, 5290002, Ramat-Gan, Israel","institution_ids":["https://openalex.org/I13955877"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5031667486","display_name":"Dragos Horvath","orcid":"https://orcid.org/0000-0003-0173-5714"},"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":"Dragos Horvath","raw_affiliation_strings":["Universit\u00e9 de Strasbourg, 1 rue B. Pascal, 67000, Strasbourg, France. dhorvath@unistra.fr","Universit\u00e9 de Strasbourg, 1 rue B. Pascal, 67000, Strasbourg, France"],"raw_orcid":"https://orcid.org/0000-0003-0173-5714","affiliations":[{"raw_affiliation_string":"Universit\u00e9 de Strasbourg, 1 rue B. Pascal, 67000, Strasbourg, France. dhorvath@unistra.fr","institution_ids":["https://openalex.org/I68947357"]},{"raw_affiliation_string":"Universit\u00e9 de Strasbourg, 1 rue B. Pascal, 67000, Strasbourg, France","institution_ids":["https://openalex.org/I68947357"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5032456402"],"corresponding_institution_ids":["https://openalex.org/I13955877"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":3.0089,"has_fulltext":true,"cited_by_count":15,"citation_normalized_percentile":{"value":0.9247663,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"32","issue":"9","first_page":"877","last_page":"888"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"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":1.0,"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":0.9984999895095825,"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":0.9930999875068665,"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/occams-razor","display_name":"Occam's razor","score":0.6902347803115845},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6456225514411926},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.6234883666038513},{"id":"https://openalex.org/keywords/autodock","display_name":"AutoDock","score":0.5456970930099487},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.49229419231414795},{"id":"https://openalex.org/keywords/occam","display_name":"occam","score":0.4318443536758423},{"id":"https://openalex.org/keywords/conformational-isomerism","display_name":"Conformational isomerism","score":0.42579105496406555},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.42312347888946533},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3737695813179016},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.33557090163230896},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3245261311531067},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.23625940084457397},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.21735325455665588},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.10177239775657654}],"concepts":[{"id":"https://openalex.org/C64802038","wikidata":"https://www.wikidata.org/wiki/Q131012","display_name":"Occam's razor","level":2,"score":0.6902347803115845},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6456225514411926},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.6234883666038513},{"id":"https://openalex.org/C2780152424","wikidata":"https://www.wikidata.org/wiki/Q4826062","display_name":"AutoDock","level":4,"score":0.5456970930099487},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.49229419231414795},{"id":"https://openalex.org/C78469957","wikidata":"https://www.wikidata.org/wiki/Q838062","display_name":"occam","level":2,"score":0.4318443536758423},{"id":"https://openalex.org/C18705241","wikidata":"https://www.wikidata.org/wiki/Q1128023","display_name":"Conformational isomerism","level":3,"score":0.42579105496406555},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.42312347888946533},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3737695813179016},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.33557090163230896},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3245261311531067},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.23625940084457397},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.21735325455665588},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.10177239775657654},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","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":"D001665","descriptor_name":"Binding Sites","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":"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":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","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":"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:10.1007/s10822-018-0155-5","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-018-0155-5","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:30173397","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/30173397","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},{"id":"pmh:oai:HAL:hal-02347132v1","is_oa":false,"landing_page_url":"https://hal.science/hal-02347132","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 Computer-Aided Molecular Design, 2018, 32 (9), pp.877-888. &#x27E8;10.1007/s10822-018-0155-5&#x27E9;","raw_type":"Journal articles"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.6100000143051147,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320322147","display_name":"Universit\u00e9 de Strasbourg","ror":"https://ror.org/00pg6eq24"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":57,"referenced_works":["https://openalex.org/W172260869","https://openalex.org/W1483621455","https://openalex.org/W1499781316","https://openalex.org/W1540105270","https://openalex.org/W1925334442","https://openalex.org/W1950993160","https://openalex.org/W1968319881","https://openalex.org/W1973191530","https://openalex.org/W1984053850","https://openalex.org/W1985526958","https://openalex.org/W1985588649","https://openalex.org/W1990810992","https://openalex.org/W1998568556","https://openalex.org/W2009423060","https://openalex.org/W2009510905","https://openalex.org/W2009828755","https://openalex.org/W2011454826","https://openalex.org/W2015517515","https://openalex.org/W2021748110","https://openalex.org/W2026185422","https://openalex.org/W2027974277","https://openalex.org/W2038681934","https://openalex.org/W2039609876","https://openalex.org/W2040154749","https://openalex.org/W2041909191","https://openalex.org/W2049502419","https://openalex.org/W2050456292","https://openalex.org/W2051060071","https://openalex.org/W2052030759","https://openalex.org/W2061303388","https://openalex.org/W2061583504","https://openalex.org/W2062989416","https://openalex.org/W2076290992","https://openalex.org/W2079699273","https://openalex.org/W2080517932","https://openalex.org/W2085946956","https://openalex.org/W2088096219","https://openalex.org/W2093313511","https://openalex.org/W2093381148","https://openalex.org/W2094999440","https://openalex.org/W2095350822","https://openalex.org/W2096541451","https://openalex.org/W2102377211","https://openalex.org/W2104742871","https://openalex.org/W2108257090","https://openalex.org/W2130343586","https://openalex.org/W2134967712","https://openalex.org/W2146190809","https://openalex.org/W2147421370","https://openalex.org/W2147993766","https://openalex.org/W2168045053","https://openalex.org/W2187578091","https://openalex.org/W2204075485","https://openalex.org/W2245900893","https://openalex.org/W2296575546","https://openalex.org/W2415698324","https://openalex.org/W2471286324"],"related_works":["https://openalex.org/W3023590748","https://openalex.org/W2949846021","https://openalex.org/W1731670240","https://openalex.org/W2951568450","https://openalex.org/W2966907487","https://openalex.org/W2140251433","https://openalex.org/W2020649503","https://openalex.org/W51126094","https://openalex.org/W1718449494","https://openalex.org/W1519727353"],"abstract_inverted_index":null,"counts_by_year":[{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":5},{"year":2019,"cited_by_count":7}],"updated_date":"2026-05-07T13:39:58.223016","created_date":"2025-10-10T00:00:00"}
