{"id":"https://openalex.org/W2210753970","doi":"https://doi.org/10.1021/acs.jcim.5b00634","title":"Discovery of Subtype Selective Janus Kinase (JAK) Inhibitors by Structure-Based Virtual Screening","display_name":"Discovery of Subtype Selective Janus Kinase (JAK) Inhibitors by Structure-Based Virtual Screening","publication_year":2015,"publication_date":"2015-12-18","ids":{"openalex":"https://openalex.org/W2210753970","doi":"https://doi.org/10.1021/acs.jcim.5b00634","mag":"2210753970"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5b00634","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5b00634","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"],"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/A5026174702","display_name":"D\u00e1vid Bajusz","orcid":"https://orcid.org/0000-0003-4277-9481"},"institutions":[{"id":"https://openalex.org/I80251312","display_name":"HUN-REN Research Centre for Natural Sciences","ror":"https://ror.org/03zwxja46","country_code":"HU","type":"facility","lineage":["https://openalex.org/I4387152226","https://openalex.org/I80251312"]}],"countries":["HU"],"is_corresponding":true,"raw_author_name":"D\u00e1vid Bajusz","raw_affiliation_strings":["Medicinal Chemistry Research\rGroup, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar tud\u00f3sok krt. 2., Budapest 1117, Hungary"],"affiliations":[{"raw_affiliation_string":"Medicinal Chemistry Research\rGroup, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar tud\u00f3sok krt. 2., Budapest 1117, Hungary","institution_ids":["https://openalex.org/I80251312"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5078470424","display_name":"Gy\u00f6rgy G. Ferenczy","orcid":"https://orcid.org/0000-0002-5771-4616"},"institutions":[{"id":"https://openalex.org/I80251312","display_name":"HUN-REN Research Centre for Natural Sciences","ror":"https://ror.org/03zwxja46","country_code":"HU","type":"facility","lineage":["https://openalex.org/I4387152226","https://openalex.org/I80251312"]}],"countries":["HU"],"is_corresponding":false,"raw_author_name":"Gy\u00f6rgy G. Ferenczy","raw_affiliation_strings":["Medicinal Chemistry Research\rGroup, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar tud\u00f3sok krt. 2., Budapest 1117, Hungary"],"affiliations":[{"raw_affiliation_string":"Medicinal Chemistry Research\rGroup, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar tud\u00f3sok krt. 2., Budapest 1117, Hungary","institution_ids":["https://openalex.org/I80251312"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5022888378","display_name":"Gy\u00f6rgy M. Keser\u0171","orcid":"https://orcid.org/0000-0003-1039-7809"},"institutions":[{"id":"https://openalex.org/I80251312","display_name":"HUN-REN Research Centre for Natural Sciences","ror":"https://ror.org/03zwxja46","country_code":"HU","type":"facility","lineage":["https://openalex.org/I4387152226","https://openalex.org/I80251312"]}],"countries":["HU"],"is_corresponding":false,"raw_author_name":"Gy\u00f6rgy M. Keser\u0171","raw_affiliation_strings":["Medicinal Chemistry Research\rGroup, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar tud\u00f3sok krt. 2., Budapest 1117, Hungary"],"affiliations":[{"raw_affiliation_string":"Medicinal Chemistry Research\rGroup, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar tud\u00f3sok krt. 2., Budapest 1117, Hungary","institution_ids":["https://openalex.org/I80251312"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5026174702"],"corresponding_institution_ids":["https://openalex.org/I80251312"],"apc_list":null,"apc_paid":null,"fwci":0.7037,"has_fulltext":false,"cited_by_count":24,"citation_normalized_percentile":{"value":0.7337875,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"56","issue":"1","first_page":"234","last_page":"247"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11503","display_name":"Cytokine Signaling Pathways and Interactions","score":0.9983999729156494,"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"}},"topics":[{"id":"https://openalex.org/T11503","display_name":"Cytokine Signaling Pathways and Interactions","score":0.9983999729156494,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9837999939918518,"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/T10200","display_name":"Rheumatoid Arthritis Research and Therapies","score":0.9412000179290771,"subfield":{"id":"https://openalex.org/subfields/2745","display_name":"Rheumatology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.909508228302002},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.615894079208374},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5543498396873474},{"id":"https://openalex.org/keywords/janus-kinase","display_name":"Janus kinase","score":0.543821394443512},{"id":"https://openalex.org/keywords/janus-kinase-2","display_name":"Janus kinase 2","score":0.4912983775138855},{"id":"https://openalex.org/keywords/kinase","display_name":"Kinase","score":0.4761486053466797},{"id":"https://openalex.org/keywords/indazole","display_name":"Indazole","score":0.46698397397994995},{"id":"https://openalex.org/keywords/selectivity","display_name":"Selectivity","score":0.43440788984298706},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.43376410007476807},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.42950183153152466},{"id":"https://openalex.org/keywords/binding-affinities","display_name":"Binding affinities","score":0.4287588596343994},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.3915097713470459},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.3877571225166321},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.22651854157447815},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.21286699175834656},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.17417997121810913},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.15929272770881653},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.09372371435165405}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.909508228302002},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.615894079208374},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5543498396873474},{"id":"https://openalex.org/C112392421","wikidata":"https://www.wikidata.org/wiki/Q903451","display_name":"Janus kinase","level":3,"score":0.543821394443512},{"id":"https://openalex.org/C32465701","wikidata":"https://www.wikidata.org/wiki/Q14914514","display_name":"Janus kinase 2","level":3,"score":0.4912983775138855},{"id":"https://openalex.org/C184235292","wikidata":"https://www.wikidata.org/wiki/Q421851","display_name":"Kinase","level":2,"score":0.4761486053466797},{"id":"https://openalex.org/C2780591553","wikidata":"https://www.wikidata.org/wiki/Q417106","display_name":"Indazole","level":2,"score":0.46698397397994995},{"id":"https://openalex.org/C118792377","wikidata":"https://www.wikidata.org/wiki/Q108584245","display_name":"Selectivity","level":3,"score":0.43440788984298706},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.43376410007476807},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.42950183153152466},{"id":"https://openalex.org/C3018795828","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Binding affinities","level":3,"score":0.4287588596343994},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.3915097713470459},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.3877571225166321},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.22651854157447815},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.21286699175834656},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.17417997121810913},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.15929272770881653},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.09372371435165405},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/acs.jcim.5b00634","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5b00634","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"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G676717677","display_name":null,"funder_award_id":"K 116904","funder_id":"https://openalex.org/F4320321994","funder_display_name":"Hungarian Scientific Research Fund"}],"funders":[{"id":"https://openalex.org/F4320321994","display_name":"Hungarian Scientific Research Fund","ror":"https://ror.org/00v349e63"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":97,"referenced_works":["https://openalex.org/W23999710","https://openalex.org/W114839291","https://openalex.org/W195064984","https://openalex.org/W1760955584","https://openalex.org/W1780930288","https://openalex.org/W1966605120","https://openalex.org/W1968098666","https://openalex.org/W1969293071","https://openalex.org/W1969709762","https://openalex.org/W1969979508","https://openalex.org/W1971297095","https://openalex.org/W1972758026","https://openalex.org/W1976499671","https://openalex.org/W1978009405","https://openalex.org/W1978033929","https://openalex.org/W1978888576","https://openalex.org/W1980155183","https://openalex.org/W1983236550","https://openalex.org/W1983611226","https://openalex.org/W1985198645","https://openalex.org/W1985588649","https://openalex.org/W1986876979","https://openalex.org/W1990724722","https://openalex.org/W1991794210","https://openalex.org/W1994455229","https://openalex.org/W1994890745","https://openalex.org/W1998166222","https://openalex.org/W2001816314","https://openalex.org/W2003155589","https://openalex.org/W2008525757","https://openalex.org/W2008589980","https://openalex.org/W2009423060","https://openalex.org/W2010066218","https://openalex.org/W2010326322","https://openalex.org/W2010641690","https://openalex.org/W2013178046","https://openalex.org/W2013377223","https://openalex.org/W2016922576","https://openalex.org/W2017715430","https://openalex.org/W2017982602","https://openalex.org/W2021832765","https://openalex.org/W2026424254","https://openalex.org/W2026501736","https://openalex.org/W2027286533","https://openalex.org/W2027423337","https://openalex.org/W2029275361","https://openalex.org/W2029667189","https://openalex.org/W2031060692","https://openalex.org/W2031168104","https://openalex.org/W2031409539","https://openalex.org/W2035266068","https://openalex.org/W2035687084","https://openalex.org/W2036153681","https://openalex.org/W2036394528","https://openalex.org/W2037984456","https://openalex.org/W2039695205","https://openalex.org/W2041638382","https://openalex.org/W2042473102","https://openalex.org/W2043509228","https://openalex.org/W2045469701","https://openalex.org/W2047274766","https://openalex.org/W2051371256","https://openalex.org/W2055150750","https://openalex.org/W2057372700","https://openalex.org/W2061385654","https://openalex.org/W2062458432","https://openalex.org/W2062946502","https://openalex.org/W2063657897","https://openalex.org/W2071105442","https://openalex.org/W2073153391","https://openalex.org/W2076752985","https://openalex.org/W2079317282","https://openalex.org/W2079645940","https://openalex.org/W2085132088","https://openalex.org/W2085746070","https://openalex.org/W2086561512","https://openalex.org/W2089330303","https://openalex.org/W2090553540","https://openalex.org/W2095450456","https://openalex.org/W2101044201","https://openalex.org/W2116292316","https://openalex.org/W2123633897","https://openalex.org/W2127073449","https://openalex.org/W2127760066","https://openalex.org/W2132776121","https://openalex.org/W2134017175","https://openalex.org/W2141528038","https://openalex.org/W2143482176","https://openalex.org/W2147066734","https://openalex.org/W2147845840","https://openalex.org/W2153228625","https://openalex.org/W2162548536","https://openalex.org/W2198954437","https://openalex.org/W2444392663","https://openalex.org/W3149078497","https://openalex.org/W4238059486","https://openalex.org/W4239220259"],"related_works":["https://openalex.org/W4234436715","https://openalex.org/W2010610742","https://openalex.org/W2472797272","https://openalex.org/W2141032550","https://openalex.org/W4385693046","https://openalex.org/W2981792484","https://openalex.org/W1983740210","https://openalex.org/W4402273478","https://openalex.org/W2029369517","https://openalex.org/W4234023686"],"abstract_inverted_index":{"Janus":[0],"kinase":[1,153],"inhibitors":[2],"represent":[3],"a":[4,26,33,94,136],"promising":[5,114],"opportunity":[6],"for":[7,49,74,116,151],"the":[8,42,50,123,144],"pharmaceutical":[9],"intervention":[10],"of":[11,20,44,52,97,128],"various":[12],"inflammatory":[13],"and":[14,78,88,105],"oncological":[15],"indications.":[16],"Subtype":[17],"selective":[18,54,131],"inhibition":[19],"these":[21],"enzymes,":[22],"however,":[23],"is":[24,126],"still":[25],"very":[27],"challenging":[28,156],"goal.":[29],"In":[30],"this":[31],"study,":[32],"novel,":[34],"customized":[35],"virtual":[36],"screening":[37,58,146],"protocol":[38,59],"was":[39,83,89],"developed":[40],"with":[41,66,109,135,155],"intention":[43],"providing":[45],"an":[46,67,110],"efficient":[47],"tool":[48],"discovery":[51],"subtype":[53,130],"JAK2":[55,117],"inhibitors.":[56],"The":[57,81],"involves":[60],"protein":[61],"ensemble-based":[62],"docking":[63],"calculations":[64],"combined":[65],"Interaction":[68],"Fingerprint":[69],"(IFP)":[70],"based":[71],"scoring":[72],"scheme":[73],"estimating":[75],"ligand":[76],"affinities":[77],"selectivities,":[79],"respectively.":[80],"methodology":[82,125],"validated":[84],"in":[85,107],"retrospective":[86],"studies":[87],"applied":[90],"prospectively":[91],"to":[92],"screen":[93],"large":[95],"database":[96],"commercially":[98],"available":[99],"compounds.":[100],"Six":[101],"compounds":[102],"were":[103],"identified":[104],"confirmed":[106],"vitro,":[108],"indazole-based":[111],"hit":[112,138],"exhibiting":[113],"selectivity":[115,157],"vs":[118],"JAK1.":[119],"Having":[120],"demonstrated":[121],"that":[122,143],"described":[124],"capable":[127],"identifying":[129],"chemical":[132],"starting":[133],"points":[134],"favorable":[137],"rate":[139],"(11%),":[140],"we":[141],"believe":[142],"presented":[145],"concept":[147],"can":[148],"be":[149],"useful":[150],"other":[152],"targets":[154],"profiles.":[158]},"counts_by_year":[{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":3},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":4},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2016-06-24T00:00:00"}