{"id":"https://openalex.org/W2891073039","doi":"https://doi.org/10.1021/acs.jcim.8b00539","title":"<i>In Silico</i> Identification of JMJD3 Demethylase Inhibitors","display_name":"<i>In Silico</i> Identification of JMJD3 Demethylase Inhibitors","publication_year":2018,"publication_date":"2018-09-18","ids":{"openalex":"https://openalex.org/W2891073039","doi":"https://doi.org/10.1021/acs.jcim.8b00539","mag":"2891073039","pmid":"https://pubmed.ncbi.nlm.nih.gov/30226987"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.8b00539","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00539","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/A5046553738","display_name":"Carmen Esposito","orcid":"https://orcid.org/0000-0003-3232-271X"},"institutions":[{"id":"https://openalex.org/I202697423","display_name":"University of Zurich","ror":"https://ror.org/02crff812","country_code":"CH","type":"education","lineage":["https://openalex.org/I202697423"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"C. Esposito","raw_affiliation_strings":["Department of Biochemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland"],"affiliations":[{"raw_affiliation_string":"Department of Biochemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland","institution_ids":["https://openalex.org/I202697423"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5052324703","display_name":"L. Wiedmer","orcid":null},"institutions":[{"id":"https://openalex.org/I202697423","display_name":"University of Zurich","ror":"https://ror.org/02crff812","country_code":"CH","type":"education","lineage":["https://openalex.org/I202697423"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"L. Wiedmer","raw_affiliation_strings":["Department of Biochemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland"],"affiliations":[{"raw_affiliation_string":"Department of Biochemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland","institution_ids":["https://openalex.org/I202697423"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5035048768","display_name":"Amedeo Caflisch","orcid":"https://orcid.org/0000-0002-2317-6792"},"institutions":[{"id":"https://openalex.org/I202697423","display_name":"University of Zurich","ror":"https://ror.org/02crff812","country_code":"CH","type":"education","lineage":["https://openalex.org/I202697423"]}],"countries":["CH"],"is_corresponding":true,"raw_author_name":"A. Caflisch","raw_affiliation_strings":["Department of Biochemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland"],"affiliations":[{"raw_affiliation_string":"Department of Biochemistry, University of Zurich, Winterthurerstrasse 190, CH-8057 Zurich, Switzerland","institution_ids":["https://openalex.org/I202697423"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5035048768"],"corresponding_institution_ids":["https://openalex.org/I202697423"],"apc_list":null,"apc_paid":null,"fwci":0.464,"has_fulltext":false,"cited_by_count":10,"citation_normalized_percentile":{"value":0.6373606,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"58","issue":"10","first_page":"2151","last_page":"2163"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10269","display_name":"Epigenetics and DNA Methylation","score":0.9962999820709229,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10269","display_name":"Epigenetics and DNA Methylation","score":0.9962999820709229,"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/T13254","display_name":"Macrophage Migration Inhibitory Factor","score":0.9848999977111816,"subfield":{"id":"https://openalex.org/subfields/2403","display_name":"Immunology"},"field":{"id":"https://openalex.org/fields/24","display_name":"Immunology and Microbiology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11072","display_name":"Peroxisome Proliferator-Activated Receptors","score":0.9771000146865845,"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/demethylase","display_name":"Demethylase","score":0.8556448817253113},{"id":"https://openalex.org/keywords/pharmacophore","display_name":"Pharmacophore","score":0.746911346912384},{"id":"https://openalex.org/keywords/implicit-solvation","display_name":"Implicit solvation","score":0.6965901851654053},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.6329669952392578},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5629091858863831},{"id":"https://openalex.org/keywords/solvation","display_name":"Solvation","score":0.542650043964386},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.5245766043663025},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4420018196105957},{"id":"https://openalex.org/keywords/binding-energy","display_name":"Binding energy","score":0.4111524224281311},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.35552555322647095},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.30251362919807434},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.15770000219345093},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.1566391885280609},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.129334956407547},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.1264219880104065},{"id":"https://openalex.org/keywords/gene","display_name":"Gene","score":0.07947981357574463},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.06932234764099121}],"concepts":[{"id":"https://openalex.org/C2781364455","wikidata":"https://www.wikidata.org/wiki/Q2531584","display_name":"Demethylase","level":4,"score":0.8556448817253113},{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.746911346912384},{"id":"https://openalex.org/C64147673","wikidata":"https://www.wikidata.org/wiki/Q6007318","display_name":"Implicit solvation","level":4,"score":0.6965901851654053},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.6329669952392578},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5629091858863831},{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.542650043964386},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.5245766043663025},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4420018196105957},{"id":"https://openalex.org/C93282013","wikidata":"https://www.wikidata.org/wiki/Q420754","display_name":"Binding energy","level":2,"score":0.4111524224281311},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.35552555322647095},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.30251362919807434},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.15770000219345093},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.1566391885280609},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.129334956407547},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.1264219880104065},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.07947981357574463},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.06932234764099121},{"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/C41091548","wikidata":"https://www.wikidata.org/wiki/Q26939","display_name":"Epigenetics","level":3,"score":0.0}],"mesh":[{"descriptor_ui":"D002614","descriptor_name":"Chelating Agents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002614","descriptor_name":"Chelating Agents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002614","descriptor_name":"Chelating Agents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"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":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056466","descriptor_name":"Histone Demethylases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D056466","descriptor_name":"Histone Demethylases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D056466","descriptor_name":"Histone Demethylases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D057166","descriptor_name":"High-Throughput Screening Assays","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057166","descriptor_name":"High-Throughput Screening Assays","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057166","descriptor_name":"High-Throughput Screening Assays","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.8b00539","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00539","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:30226987","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/30226987","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:dora:psi_5113","is_oa":false,"landing_page_url":"https://www.dora.lib4ri.ch/psi/islandora/object/psi%3A5113","pdf_url":null,"source":{"id":"https://openalex.org/S4306402574","display_name":"DORA PSI (Paul Scherrer Institute)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I2802229908","host_organization_name":"Paul Scherrer Institute","host_organization_lineage":["https://openalex.org/I2802229908"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Journal Article"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.6800000071525574,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"awards":[{"id":"https://openalex.org/G7440175377","display_name":null,"funder_award_id":"31003A_169007","funder_id":"https://openalex.org/F4320320924","funder_display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung"}],"funders":[{"id":"https://openalex.org/F4320320924","display_name":"Schweizerischer Nationalfonds zur F\u00f6rderung der Wissenschaftlichen Forschung","ror":"https://ror.org/00yjd3n13"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":80,"referenced_works":["https://openalex.org/W61149335","https://openalex.org/W1656114533","https://openalex.org/W1963745052","https://openalex.org/W1982409009","https://openalex.org/W1984050508","https://openalex.org/W1984155407","https://openalex.org/W1993248675","https://openalex.org/W1994123184","https://openalex.org/W1997772366","https://openalex.org/W2002012961","https://openalex.org/W2003356525","https://openalex.org/W2004608668","https://openalex.org/W2008130105","https://openalex.org/W2008735740","https://openalex.org/W2009858080","https://openalex.org/W2010084968","https://openalex.org/W2011805684","https://openalex.org/W2025913962","https://openalex.org/W2028952070","https://openalex.org/W2030971064","https://openalex.org/W2032084435","https://openalex.org/W2033247628","https://openalex.org/W2034882046","https://openalex.org/W2039366858","https://openalex.org/W2039644551","https://openalex.org/W2043509228","https://openalex.org/W2044444984","https://openalex.org/W2045722951","https://openalex.org/W2049807063","https://openalex.org/W2050475024","https://openalex.org/W2051992129","https://openalex.org/W2055337326","https://openalex.org/W2059924427","https://openalex.org/W2060304556","https://openalex.org/W2062927905","https://openalex.org/W2067478482","https://openalex.org/W2073081213","https://openalex.org/W2077212468","https://openalex.org/W2083988313","https://openalex.org/W2085878806","https://openalex.org/W2086342381","https://openalex.org/W2086787941","https://openalex.org/W2091662140","https://openalex.org/W2109154308","https://openalex.org/W2111131931","https://openalex.org/W2112411768","https://openalex.org/W2116935762","https://openalex.org/W2124026197","https://openalex.org/W2125813110","https://openalex.org/W2127287358","https://openalex.org/W2129438079","https://openalex.org/W2132262459","https://openalex.org/W2133443490","https://openalex.org/W2135817448","https://openalex.org/W2143287304","https://openalex.org/W2150609732","https://openalex.org/W2157495337","https://openalex.org/W2163341755","https://openalex.org/W2169678694","https://openalex.org/W2180229411","https://openalex.org/W2185909429","https://openalex.org/W2197346077","https://openalex.org/W2221511519","https://openalex.org/W2227247078","https://openalex.org/W2235662413","https://openalex.org/W2282224245","https://openalex.org/W2308220719","https://openalex.org/W2320037907","https://openalex.org/W2326098277","https://openalex.org/W2336883206","https://openalex.org/W2343868677","https://openalex.org/W2346893706","https://openalex.org/W2413169921","https://openalex.org/W2463036497","https://openalex.org/W2471300702","https://openalex.org/W2550617670","https://openalex.org/W2587816047","https://openalex.org/W2742081931","https://openalex.org/W2752470111","https://openalex.org/W2770320302"],"related_works":["https://openalex.org/W2000397010","https://openalex.org/W2115078847","https://openalex.org/W2062768126","https://openalex.org/W2969563261","https://openalex.org/W2061401330","https://openalex.org/W3041915240","https://openalex.org/W2055137136","https://openalex.org/W2077097504","https://openalex.org/W2586171341","https://openalex.org/W2167386965"],"abstract_inverted_index":{"In":[0],"the":[1,45,56,69,78,101,109,116,123],"search":[2,27],"for":[3,13,133],"new":[4],"demethylase":[5,84,114],"inhibitors,":[6],"we":[7],"have":[8,99],"developed":[9],"a":[10,25,32,49,88,130,139],"multistep":[11,79],"protocol":[12,80],"in":[14,55,68,87,108,115],"silico":[15],"screening.":[16],"Millions":[17],"of":[18,44,52,77,104,143],"poses":[19],"generated":[20],"by":[21,31,39],"high-throughput":[22],"docking":[23],"or":[24],"3D-pharmacophore":[26],"are":[28,66],"first":[29],"minimized":[30],"classical":[33],"force":[34],"field":[35],"and":[36],"then":[37],"filtered":[38],"semiempirical":[40],"quantum":[41],"mechanical":[42],"calculations":[43],"interaction":[46],"energy":[47],"with":[48,111],"selected":[50],"set":[51],"functional":[53],"groups":[54],"binding":[57,125],"site.":[58],"The":[59],"final":[60],"ranking":[61],"includes":[62],"solvation":[63],"effects":[64],"which":[65,121],"evaluated":[67],"continuum":[70],"dielectric":[71],"approximation":[72],"(finite-difference":[73],"Poisson":[74],"equation).":[75],"Application":[76],"to":[81,93],"JMJD3":[82,105],"jumonji":[83],"has":[85,138],"resulted":[86],"dozen":[89],"low-micromolar":[90],"inhibitors":[91],"belonging":[92],"five":[94],"different":[95],"chemical":[96],"classes.":[97],"We":[98],"solved":[100],"crystal":[102],"structure":[103],"inhibitor":[106],"8":[107,128],"complex":[110],"UTX":[112],"(a":[113],"same":[117],"subfamily":[118],"as":[119,136],"JMJD3)":[120],"validates":[122],"predicted":[124],"mode.":[126],"Compound":[127],"is":[129],"promising":[131],"candidate":[132],"future":[134],"optimization":[135],"it":[137],"favorable":[140],"ligand":[141],"efficiency":[142],"0.32":[144],"kcal/mol":[145],"per":[146],"nonhydrogen":[147],"atom.":[148]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":2}],"updated_date":"2026-03-27T05:58:40.876381","created_date":"2018-09-27T00:00:00"}
