{"id":"https://openalex.org/W3022846064","doi":"https://doi.org/10.1021/acs.jcim.0c00276","title":"Metadynamics as a Postprocessing Method for Virtual Screening with Application to the Pseudokinase Domain of JAK2","display_name":"Metadynamics as a Postprocessing Method for Virtual Screening with Application to the Pseudokinase Domain of JAK2","publication_year":2020,"publication_date":"2020-05-08","ids":{"openalex":"https://openalex.org/W3022846064","doi":"https://doi.org/10.1021/acs.jcim.0c00276","mag":"3022846064","pmid":"https://pubmed.ncbi.nlm.nih.gov/32383599"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.0c00276","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00276","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":true,"oa_status":"green","oa_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/7927942","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5089028411","display_name":"Kara J. Cutrona","orcid":"https://orcid.org/0000-0002-1671-4855"},"institutions":[{"id":"https://openalex.org/I32971472","display_name":"Yale University","ror":"https://ror.org/03v76x132","country_code":"US","type":"education","lineage":["https://openalex.org/I32971472"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Kara J. Cutrona","raw_affiliation_strings":["Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States","institution_ids":["https://openalex.org/I32971472"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5008097653","display_name":"Ana S. Newton","orcid":"https://orcid.org/0000-0002-0196-0869"},"institutions":[{"id":"https://openalex.org/I32971472","display_name":"Yale University","ror":"https://ror.org/03v76x132","country_code":"US","type":"education","lineage":["https://openalex.org/I32971472"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ana S. Newton","raw_affiliation_strings":["Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States","institution_ids":["https://openalex.org/I32971472"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027768829","display_name":"S.G. Krimmer","orcid":"https://orcid.org/0000-0002-5669-9071"},"institutions":[{"id":"https://openalex.org/I32971472","display_name":"Yale University","ror":"https://ror.org/03v76x132","country_code":"US","type":"education","lineage":["https://openalex.org/I32971472"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Stefan G. Krimmer","raw_affiliation_strings":["Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States","institution_ids":["https://openalex.org/I32971472"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5080825811","display_name":"Julian Tirado\u2010Rives","orcid":"https://orcid.org/0000-0001-7330-189X"},"institutions":[{"id":"https://openalex.org/I32971472","display_name":"Yale University","ror":"https://ror.org/03v76x132","country_code":"US","type":"education","lineage":["https://openalex.org/I32971472"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Julian Tirado-Rives","raw_affiliation_strings":["Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States"],"raw_orcid":"https://orcid.org/0000-0001-7330-189X","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States","institution_ids":["https://openalex.org/I32971472"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5053850265","display_name":"William L. Jorgensen","orcid":"https://orcid.org/0000-0002-3993-9520"},"institutions":[{"id":"https://openalex.org/I32971472","display_name":"Yale University","ror":"https://ror.org/03v76x132","country_code":"US","type":"education","lineage":["https://openalex.org/I32971472"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"William L. Jorgensen","raw_affiliation_strings":["Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States"],"raw_orcid":"https://orcid.org/0000-0002-3993-9520","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Yale University, New Haven, Connecticut 06520-8107, United States","institution_ids":["https://openalex.org/I32971472"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5053850265"],"corresponding_institution_ids":["https://openalex.org/I32971472"],"apc_list":null,"apc_paid":null,"fwci":2.04,"has_fulltext":false,"cited_by_count":26,"citation_normalized_percentile":{"value":0.89618305,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"60","issue":"9","first_page":"4403","last_page":"4415"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994000196456909,"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":0.9994000196456909,"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/T11503","display_name":"Cytokine Signaling Pathways and Interactions","score":0.9955999851226807,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10887","display_name":"Bioinformatics and Genomic Networks","score":0.9927999973297119,"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/metadynamics","display_name":"Metadynamics","score":0.9594030380249023},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.9035317897796631},{"id":"https://openalex.org/keywords/false-positive-paradox","display_name":"False positive paradox","score":0.7977772355079651},{"id":"https://openalex.org/keywords/binding-affinities","display_name":"Binding affinities","score":0.6013441681861877},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.5987006425857544},{"id":"https://openalex.org/keywords/true-positive-rate","display_name":"True positive rate","score":0.5334838628768921},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5047928094863892},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4999349117279053},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.3930191397666931},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.38564667105674744},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.33211174607276917},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.3308008909225464},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.32052838802337646},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.27886223793029785},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.2546074390411377},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.24209603667259216},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.22183266282081604},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.18682751059532166},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.14799463748931885},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.09807974100112915}],"concepts":[{"id":"https://openalex.org/C62752575","wikidata":"https://www.wikidata.org/wiki/Q6822487","display_name":"Metadynamics","level":3,"score":0.9594030380249023},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.9035317897796631},{"id":"https://openalex.org/C64869954","wikidata":"https://www.wikidata.org/wiki/Q1859747","display_name":"False positive paradox","level":2,"score":0.7977772355079651},{"id":"https://openalex.org/C3018795828","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Binding affinities","level":3,"score":0.6013441681861877},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5987006425857544},{"id":"https://openalex.org/C2989486834","wikidata":"https://www.wikidata.org/wiki/Q3808900","display_name":"True positive rate","level":2,"score":0.5334838628768921},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5047928094863892},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4999349117279053},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.3930191397666931},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.38564667105674744},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.33211174607276917},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.3308008909225464},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.32052838802337646},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.27886223793029785},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.2546074390411377},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.24209603667259216},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.22183266282081604},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.18682751059532166},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.14799463748931885},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.09807974100112915},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","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":"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":"D012107","descriptor_name":"Research Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012107","descriptor_name":"Research Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012107","descriptor_name":"Research Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.0c00276","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00276","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:32383599","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/32383599","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:europepmc.org:7359763","is_oa":false,"landing_page_url":"http://europepmc.org/pmc/articles/PMC7927942","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Text"},{"id":"pmh:oai:pubmedcentral.nih.gov:7927942","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/7927942","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"pmh:oai:pubmedcentral.nih.gov:7927942","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/7927942","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G2220631135","display_name":null,"funder_award_id":"T32 GM008283","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G2623812907","display_name":null,"funder_award_id":"R01 GM032136","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G8103234797","display_name":null,"funder_award_id":"GM32136","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G973083566","display_name":null,"funder_award_id":"KR 5228/1-1","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"}],"funders":[{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"},{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":65,"referenced_works":["https://openalex.org/W1539947917","https://openalex.org/W1605578858","https://openalex.org/W1757990252","https://openalex.org/W1976499671","https://openalex.org/W1985588649","https://openalex.org/W1988076192","https://openalex.org/W1990161102","https://openalex.org/W1990724722","https://openalex.org/W2001357862","https://openalex.org/W2005647584","https://openalex.org/W2009423060","https://openalex.org/W2011658408","https://openalex.org/W2019903301","https://openalex.org/W2021377028","https://openalex.org/W2021832765","https://openalex.org/W2027423337","https://openalex.org/W2029667189","https://openalex.org/W2040002852","https://openalex.org/W2040012266","https://openalex.org/W2041189078","https://openalex.org/W2050456292","https://openalex.org/W2051381895","https://openalex.org/W2055174891","https://openalex.org/W2057360098","https://openalex.org/W2057806291","https://openalex.org/W2085829368","https://openalex.org/W2102377211","https://openalex.org/W2106383417","https://openalex.org/W2120408260","https://openalex.org/W2121853844","https://openalex.org/W2129153475","https://openalex.org/W2132629607","https://openalex.org/W2140247386","https://openalex.org/W2142378389","https://openalex.org/W2144571979","https://openalex.org/W2144664431","https://openalex.org/W2147421370","https://openalex.org/W2150981663","https://openalex.org/W2158219301","https://openalex.org/W2166114438","https://openalex.org/W2169678694","https://openalex.org/W2208175234","https://openalex.org/W2222589778","https://openalex.org/W2244785476","https://openalex.org/W2334483166","https://openalex.org/W2341723739","https://openalex.org/W2346117320","https://openalex.org/W2420659973","https://openalex.org/W2554932040","https://openalex.org/W2575009204","https://openalex.org/W2578119541","https://openalex.org/W2581414126","https://openalex.org/W2589236205","https://openalex.org/W2609589855","https://openalex.org/W2615057371","https://openalex.org/W2615299032","https://openalex.org/W2625293850","https://openalex.org/W2741577472","https://openalex.org/W2804603144","https://openalex.org/W2906283706","https://openalex.org/W2954094311","https://openalex.org/W2976508218","https://openalex.org/W3008923518","https://openalex.org/W3019715259","https://openalex.org/W4237042517"],"related_works":["https://openalex.org/W4380716331","https://openalex.org/W2069870126","https://openalex.org/W2027184711","https://openalex.org/W3129715955","https://openalex.org/W2080669209","https://openalex.org/W1557094818","https://openalex.org/W4287692494","https://openalex.org/W3047594718","https://openalex.org/W2953243682","https://openalex.org/W3022846064"],"abstract_inverted_index":{"With":[0,125],"standard":[1],"scoring":[2],"methods,":[3],"top-ranked":[4,74],"compounds":[5,69,143,161],"from":[6,72,106,121],"virtual":[7,43,159,177],"screening":[8,44,160],"by":[9],"docking":[10,33],"often":[11],"turn":[12],"out":[13],"to":[14,24,30,50,54,56,88,100,117,137,170],"be":[15,171],"inactive.":[16],"For":[17],"this":[18],"reason,":[19],"metadynamics,":[20],"a":[21,172],"method":[22,175],"used":[23,99],"sample":[25],"rare":[26],"events,":[27],"was":[28,45,86,97,135],"studied":[29],"further":[31],"evaluate":[32],"poses":[34],"with":[35,47,80],"the":[36,57,61,73,102,107,111,119,122,140,157,168,180],"aim":[37],"of":[38,64,113,127,131,156,182],"reducing":[39],"false":[40,163],"positives.":[41,164],"Specifically,":[42],"performed":[46],"Glide":[48,81],"SP":[49],"seek":[51],"potential":[52,112,169],"molecules":[53],"bind":[55],"ATP":[58],"site":[59],"in":[60],"pseudokinase":[62],"domain":[63],"JAK2":[65],"kinase,":[66],"and":[67,84,93,144,150],"promising":[68],"were":[70],"selected":[71,158],"1000":[75],"based":[76],"on":[77],"visualization.":[78],"Rescoring":[79],"XP,":[82],"GOLD,":[83],"MM/GBSA":[85],"unable":[87],"differentiate":[89,138],"well":[90],"between":[91,139],"active":[92,142,148],"inactive":[94,145,186],"compounds.":[95,187],"Metadynamics":[96],"then":[98],"gauge":[101],"relative":[103],"binding":[104],"affinity":[105],"required":[108],"time":[109],"or":[110,146,184],"mean":[114],"force":[115],"needed":[116],"dissociate":[118],"ligand":[120],"bound":[123],"complex.":[124],"consideration":[126],"previously":[128],"known":[129],"binders":[130],"varying":[132],"affinities,":[133],"metadynamics":[134,166],"able":[136],"most":[141,155],"weakly":[147],"ones,":[149],"it":[151],"could":[152],"identify":[153],"correctly":[154],"as":[162],"Thus,":[165],"has":[167],"viable":[173],"postprocessing":[174],"for":[176],"screening,":[178],"minimizing":[179],"expense":[181],"buying":[183],"synthesizing":[185]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":9},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":9},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1}],"updated_date":"2026-06-24T13:16:06.693445","created_date":"2025-10-10T00:00:00"}
