{"id":"https://openalex.org/W1982356260","doi":"https://doi.org/10.1021/ci500299h","title":"Docking Ligands into Flexible and Solvated Macromolecules. 7. Impact of Protein Flexibility and Water Molecules on Docking-Based Virtual Screening Accuracy","display_name":"Docking Ligands into Flexible and Solvated Macromolecules. 7. Impact of Protein Flexibility and Water Molecules on Docking-Based Virtual Screening Accuracy","publication_year":2014,"publication_date":"2014-10-03","ids":{"openalex":"https://openalex.org/W1982356260","doi":"https://doi.org/10.1021/ci500299h","mag":"1982356260","pmid":"https://pubmed.ncbi.nlm.nih.gov/25280064"},"language":"en","primary_location":{"id":"doi:10.1021/ci500299h","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500299h","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/A5014453262","display_name":"\u00c9ric Therrien","orcid":"https://orcid.org/0000-0003-3306-9162"},"institutions":[{"id":"https://openalex.org/I5023651","display_name":"McGill University","ror":"https://ror.org/01pxwe438","country_code":"CA","type":"education","lineage":["https://openalex.org/I5023651"]}],"countries":["CA"],"is_corresponding":true,"raw_author_name":"Eric Therrien","raw_affiliation_strings":["Department of Chemistry, McGill University, 801 Sherbrooke Street W., Montr\u00e9al, Qu\u00e9bec, Canada H3A 0B8"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, McGill University, 801 Sherbrooke Street W., Montr\u00e9al, Qu\u00e9bec, Canada H3A 0B8","institution_ids":["https://openalex.org/I5023651"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5078526881","display_name":"Nathana\u00ebl Weill","orcid":null},"institutions":[{"id":"https://openalex.org/I5023651","display_name":"McGill University","ror":"https://ror.org/01pxwe438","country_code":"CA","type":"education","lineage":["https://openalex.org/I5023651"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Nathanael Weill","raw_affiliation_strings":["Department of Chemistry, McGill University, 801 Sherbrooke Street W., Montr\u00e9al, Qu\u00e9bec, Canada H3A 0B8"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, McGill University, 801 Sherbrooke Street W., Montr\u00e9al, Qu\u00e9bec, Canada H3A 0B8","institution_ids":["https://openalex.org/I5023651"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081308550","display_name":"Anna Tomberg","orcid":"https://orcid.org/0000-0002-0718-5381"},"institutions":[{"id":"https://openalex.org/I5023651","display_name":"McGill University","ror":"https://ror.org/01pxwe438","country_code":"CA","type":"education","lineage":["https://openalex.org/I5023651"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Anna Tomberg","raw_affiliation_strings":["Department of Chemistry, McGill University, 801 Sherbrooke Street W., Montr\u00e9al, Qu\u00e9bec, Canada H3A 0B8"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, McGill University, 801 Sherbrooke Street W., Montr\u00e9al, Qu\u00e9bec, Canada H3A 0B8","institution_ids":["https://openalex.org/I5023651"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005015476","display_name":"Christopher R. Corbeil","orcid":"https://orcid.org/0000-0001-7657-0286"},"institutions":[{"id":"https://openalex.org/I5023651","display_name":"McGill University","ror":"https://ror.org/01pxwe438","country_code":"CA","type":"education","lineage":["https://openalex.org/I5023651"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Christopher R. Corbeil","raw_affiliation_strings":["Department of Chemistry, McGill University, 801 Sherbrooke Street W., Montr\u00e9al, Qu\u00e9bec, Canada H3A 0B8"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, McGill University, 801 Sherbrooke Street W., Montr\u00e9al, Qu\u00e9bec, Canada H3A 0B8","institution_ids":["https://openalex.org/I5023651"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031409466","display_name":"Devin Lee","orcid":null},"institutions":[{"id":"https://openalex.org/I5023651","display_name":"McGill University","ror":"https://ror.org/01pxwe438","country_code":"CA","type":"education","lineage":["https://openalex.org/I5023651"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Devin Lee","raw_affiliation_strings":["Department of Chemistry, McGill University, 801 Sherbrooke Street W., Montr\u00e9al, Qu\u00e9bec, Canada H3A 0B8"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, McGill University, 801 Sherbrooke Street W., Montr\u00e9al, Qu\u00e9bec, Canada H3A 0B8","institution_ids":["https://openalex.org/I5023651"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5035012955","display_name":"Nicolas Moitessier","orcid":"https://orcid.org/0000-0001-6933-2079"},"institutions":[{"id":"https://openalex.org/I5023651","display_name":"McGill University","ror":"https://ror.org/01pxwe438","country_code":"CA","type":"education","lineage":["https://openalex.org/I5023651"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Nicolas Moitessier","raw_affiliation_strings":["Department of Chemistry, McGill University, 801 Sherbrooke Street W., Montr\u00e9al, Qu\u00e9bec, Canada H3A 0B8"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, McGill University, 801 Sherbrooke Street W., Montr\u00e9al, Qu\u00e9bec, Canada H3A 0B8","institution_ids":["https://openalex.org/I5023651"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5014453262"],"corresponding_institution_ids":["https://openalex.org/I5023651"],"apc_list":null,"apc_paid":null,"fwci":5.3412,"has_fulltext":false,"cited_by_count":40,"citation_normalized_percentile":{"value":0.95963474,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"54","issue":"11","first_page":"3198","last_page":"3210"},"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":0.9954000115394592,"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/T11162","display_name":"Enzyme Structure and Function","score":0.9782999753952026,"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/virtual-screening","display_name":"Virtual screening","score":0.865868091583252},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.8050178289413452},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.6467927694320679},{"id":"https://openalex.org/keywords/protein-data-bank","display_name":"Protein Data Bank (RCSB PDB)","score":0.5511226654052734},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.5269480347633362},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5152642726898193},{"id":"https://openalex.org/keywords/protein-data-bank","display_name":"Protein Data Bank","score":0.5079839825630188},{"id":"https://openalex.org/keywords/flexibility","display_name":"Flexibility (engineering)","score":0.5051437020301819},{"id":"https://openalex.org/keywords/protein\u2013ligand-docking","display_name":"Protein\u2013ligand docking","score":0.4606187045574188},{"id":"https://openalex.org/keywords/small-molecule","display_name":"Small molecule","score":0.45612871646881104},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4384193420410156},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.43663495779037476},{"id":"https://openalex.org/keywords/protein-structure","display_name":"Protein structure","score":0.30453652143478394},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.14604833722114563},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.1385711133480072}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.865868091583252},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.8050178289413452},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.6467927694320679},{"id":"https://openalex.org/C65556437","wikidata":"https://www.wikidata.org/wiki/Q766195","display_name":"Protein Data Bank (RCSB PDB)","level":2,"score":0.5511226654052734},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.5269480347633362},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5152642726898193},{"id":"https://openalex.org/C119145174","wikidata":"https://www.wikidata.org/wiki/Q7251429","display_name":"Protein Data Bank","level":3,"score":0.5079839825630188},{"id":"https://openalex.org/C2780598303","wikidata":"https://www.wikidata.org/wiki/Q65921492","display_name":"Flexibility (engineering)","level":2,"score":0.5051437020301819},{"id":"https://openalex.org/C77319485","wikidata":"https://www.wikidata.org/wiki/Q7251520","display_name":"Protein\u2013ligand docking","level":4,"score":0.4606187045574188},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.45612871646881104},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4384193420410156},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.43663495779037476},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.30453652143478394},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.14604833722114563},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.1385711133480072},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","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/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","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":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular 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":"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":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":2,"locations":[{"id":"doi:10.1021/ci500299h","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500299h","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:25280064","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/25280064","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}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.41999998688697815,"display_name":"Peace, Justice and strong institutions","id":"https://metadata.un.org/sdg/16"}],"awards":[{"id":"https://openalex.org/G3872894090","display_name":null,"funder_award_id":"RGPIN 283318-11","funder_id":"https://openalex.org/F4320334593","funder_display_name":"Natural Sciences and Engineering Research Council of Canada"}],"funders":[{"id":"https://openalex.org/F4320334593","display_name":"Natural Sciences and Engineering Research Council of Canada","ror":"https://ror.org/01h531d29"},{"id":"https://openalex.org/F4320334618","display_name":"Fonds de Recherche du Qu\u00e9bec - Sant\u00e9","ror":"https://ror.org/02eqrsj93"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":68,"referenced_works":["https://openalex.org/W39676125","https://openalex.org/W1966011678","https://openalex.org/W1968319881","https://openalex.org/W1968904047","https://openalex.org/W1970208561","https://openalex.org/W1974422922","https://openalex.org/W1975570414","https://openalex.org/W1988437166","https://openalex.org/W1988744515","https://openalex.org/W1997409847","https://openalex.org/W1997820351","https://openalex.org/W2001816314","https://openalex.org/W2003486716","https://openalex.org/W2005647584","https://openalex.org/W2006420867","https://openalex.org/W2012651834","https://openalex.org/W2015080758","https://openalex.org/W2018989832","https://openalex.org/W2020040806","https://openalex.org/W2023095911","https://openalex.org/W2035100549","https://openalex.org/W2037633994","https://openalex.org/W2037963167","https://openalex.org/W2039350725","https://openalex.org/W2039526577","https://openalex.org/W2042110087","https://openalex.org/W2049046803","https://openalex.org/W2055141456","https://openalex.org/W2056258481","https://openalex.org/W2057846043","https://openalex.org/W2059921491","https://openalex.org/W2063535987","https://openalex.org/W2064747164","https://openalex.org/W2064922889","https://openalex.org/W2065170882","https://openalex.org/W2074076945","https://openalex.org/W2079331631","https://openalex.org/W2080601747","https://openalex.org/W2081719547","https://openalex.org/W2086385790","https://openalex.org/W2089640245","https://openalex.org/W2089887872","https://openalex.org/W2090035064","https://openalex.org/W2093426296","https://openalex.org/W2101923653","https://openalex.org/W2104960492","https://openalex.org/W2105668062","https://openalex.org/W2109980079","https://openalex.org/W2118512515","https://openalex.org/W2123686853","https://openalex.org/W2124126888","https://openalex.org/W2125673699","https://openalex.org/W2127083438","https://openalex.org/W2127760066","https://openalex.org/W2129918994","https://openalex.org/W2130479394","https://openalex.org/W2135817448","https://openalex.org/W2138866442","https://openalex.org/W2146216242","https://openalex.org/W2147232081","https://openalex.org/W2147993766","https://openalex.org/W2150155770","https://openalex.org/W2155785386","https://openalex.org/W2167901867","https://openalex.org/W2171068265","https://openalex.org/W2329904418","https://openalex.org/W2330936115","https://openalex.org/W2334899772"],"related_works":["https://openalex.org/W2088162897","https://openalex.org/W2090630809","https://openalex.org/W2106612397","https://openalex.org/W4387804157","https://openalex.org/W2518314460","https://openalex.org/W2589205199","https://openalex.org/W2119891507","https://openalex.org/W2089869950","https://openalex.org/W2040535930","https://openalex.org/W585106548"],"abstract_inverted_index":{"The":[0],"use":[1,203],"of":[2,15,27,43,68,88,93,99,121,138,154],"predictive":[3],"computational":[4],"methods":[5],"in":[6,12,72,111,179],"the":[7,19,51,66,86,97,100,146,152,177],"drug":[8],"discovery":[9,195],"process":[10],"is":[11],"a":[13,119],"state":[14],"continual":[16],"growth.":[17],"Over":[18],"last":[20],"two":[21],"decades,":[22],"an":[23,184],"increasingly":[24],"large":[25],"number":[26],"docking":[28,102],"tools":[29],"have":[30],"been":[31,54],"developed":[32,76],"to":[33,46,65,84,104,202,206],"identify":[34],"hits":[35],"or":[36,166,191],"optimize":[37],"lead":[38,197,205],"molecules":[39,95,127,171],"through":[40],"in-silico":[41],"screening":[42,113],"chemical":[44],"libraries":[45],"proteins.":[47],"In":[48,79,182],"recent":[49],"years,":[50],"focus":[52],"has":[53],"on":[55,96,188,199],"implementing":[56,163],"protein":[57,89,173],"flexibility":[58,90,174],"and":[59,74,91,132,141,151,172],"water":[60,94,170],"molecules.":[61],"Our":[62],"efforts":[63],"led":[64],"development":[67],"Fitted":[69,101],"first":[70],"reported":[71],"2007":[73],"further":[75],"since":[77],"then.":[78],"this":[80,117],"study,":[81],"we":[82],"wished":[83],"evaluate":[85],"impact":[87],"occurrence":[92],"accuracy":[98],"program":[103],"discriminate":[105],"active":[106,180],"compounds":[107,110],"from":[108,145],"inactive":[109],"virtual":[112],"(VS)":[114],"campaigns.":[115],"For":[116],"purpose,":[118],"total":[120],"171":[122],"proteins":[123],"cocrystallized":[124],"with":[125],"small":[126],"representing":[128],"40":[129],"unique":[130],"enzymes":[131],"receptors":[133],"as":[134,136],"well":[135],"sets":[137],"known":[139],"ligands":[140],"decoys":[142],"were":[143],"selected":[144],"Protein":[147],"Data":[148],"Bank":[149],"(PDB)":[150],"Directory":[153],"Useful":[155],"Decoys":[156],"(DUD),":[157],"respectively.":[158],"This":[159],"study":[160],"revealed":[161],"that":[162],"displaceable":[164],"crystallographic":[165],"computationally":[167],"placed":[168],"particle":[169],"can":[175],"improve":[176],"enrichment":[178],"compounds.":[181],"addition,":[183],"informed":[185],"decision":[186],"based":[187],"library":[189],"diversity":[190],"research":[192],"objectives":[193],"(hit":[194],"vs":[196],"optimization)":[198],"which":[200],"implementation":[201],"may":[204],"significant":[207],"improvements.":[208]},"counts_by_year":[{"year":2025,"cited_by_count":6},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":4},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":4},{"year":2015,"cited_by_count":10}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}