{"id":"https://openalex.org/W2006039370","doi":"https://doi.org/10.1021/ci300287t","title":"Models for Predicting IKKA and IKKB Blockade","display_name":"Models for Predicting IKKA and IKKB Blockade","publication_year":2012,"publication_date":"2012-11-19","ids":{"openalex":"https://openalex.org/W2006039370","doi":"https://doi.org/10.1021/ci300287t","mag":"2006039370"},"language":"en","primary_location":{"id":"doi:10.1021/ci300287t","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci300287t","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/A5068846290","display_name":"Haipeng Hu","orcid":"https://orcid.org/0000-0001-7926-9202"},"institutions":[{"id":"https://openalex.org/I150468666","display_name":"Emory University","ror":"https://ror.org/03czfpz43","country_code":"US","type":"education","lineage":["https://openalex.org/I150468666"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Haipeng Hu","raw_affiliation_strings":["Department of Chemistry, Emory University, Atlanta Georgia 30322, United States","Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA. hhu2@emory.edu"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Emory University, Atlanta Georgia 30322, United States","institution_ids":["https://openalex.org/I150468666"]},{"raw_affiliation_string":"Department of Chemistry, Emory University, Atlanta, Georgia 30322, USA. hhu2@emory.edu","institution_ids":["https://openalex.org/I150468666"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5110261229","display_name":"James P. Snyder","orcid":null},"institutions":[{"id":"https://openalex.org/I150468666","display_name":"Emory University","ror":"https://ror.org/03czfpz43","country_code":"US","type":"education","lineage":["https://openalex.org/I150468666"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"James P. Snyder","raw_affiliation_strings":["Department of Chemistry, Emory University, Atlanta Georgia 30322, United States","Department of Chemistry, Emory University, Atlanta, Georgia 30322 (United States)"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Emory University, Atlanta Georgia 30322, United States","institution_ids":["https://openalex.org/I150468666"]},{"raw_affiliation_string":"Department of Chemistry, Emory University, Atlanta, Georgia 30322 (United States)","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5068846290"],"corresponding_institution_ids":["https://openalex.org/I150468666"],"apc_list":null,"apc_paid":null,"fwci":0.2232,"has_fulltext":false,"cited_by_count":3,"citation_normalized_percentile":{"value":0.61211269,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"52","issue":"12","first_page":"3190","last_page":"3199"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11591","display_name":"NF-\u03baB Signaling Pathways","score":0.9957000017166138,"subfield":{"id":"https://openalex.org/subfields/1306","display_name":"Cancer Research"},"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/T11591","display_name":"NF-\u03baB Signaling Pathways","score":0.9957000017166138,"subfield":{"id":"https://openalex.org/subfields/1306","display_name":"Cancer Research"},"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/T11533","display_name":"Melanoma and MAPK Pathways","score":0.9941999912261963,"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/T11882","display_name":"Plant biochemistry and biosynthesis","score":0.9842000007629395,"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/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.7799310088157654},{"id":"https://openalex.org/keywords/homology-modeling","display_name":"Homology modeling","score":0.6283358931541443},{"id":"https://openalex.org/keywords/nitrile","display_name":"Nitrile","score":0.5887875556945801},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5023088455200195},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.4907127618789673},{"id":"https://openalex.org/keywords/sulfonamide","display_name":"Sulfonamide","score":0.48075076937675476},{"id":"https://openalex.org/keywords/crystal-structure","display_name":"Crystal structure","score":0.4600411057472229},{"id":"https://openalex.org/keywords/kinase","display_name":"Kinase","score":0.43829795718193054},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.39568498730659485},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.3323144316673279},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2626642882823944},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.247582346200943},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.15054556727409363},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.11259514093399048},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.08840769529342651}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.7799310088157654},{"id":"https://openalex.org/C169627665","wikidata":"https://www.wikidata.org/wiki/Q5767913","display_name":"Homology modeling","level":3,"score":0.6283358931541443},{"id":"https://openalex.org/C2779240715","wikidata":"https://www.wikidata.org/wiki/Q333936","display_name":"Nitrile","level":2,"score":0.5887875556945801},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5023088455200195},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4907127618789673},{"id":"https://openalex.org/C2781039511","wikidata":"https://www.wikidata.org/wiki/Q3208529","display_name":"Sulfonamide","level":2,"score":0.48075076937675476},{"id":"https://openalex.org/C115624301","wikidata":"https://www.wikidata.org/wiki/Q895901","display_name":"Crystal structure","level":2,"score":0.4600411057472229},{"id":"https://openalex.org/C184235292","wikidata":"https://www.wikidata.org/wiki/Q421851","display_name":"Kinase","level":2,"score":0.43829795718193054},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.39568498730659485},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.3323144316673279},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2626642882823944},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.247582346200943},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.15054556727409363},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.11259514093399048},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.08840769529342651}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/ci300287t","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci300287t","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":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":40,"referenced_works":["https://openalex.org/W95014119","https://openalex.org/W1968730445","https://openalex.org/W1969379685","https://openalex.org/W1975635277","https://openalex.org/W1976382352","https://openalex.org/W1979095907","https://openalex.org/W1980768491","https://openalex.org/W1986191025","https://openalex.org/W1989116199","https://openalex.org/W1999115950","https://openalex.org/W2000387935","https://openalex.org/W2000945857","https://openalex.org/W2009997295","https://openalex.org/W2010611103","https://openalex.org/W2012100747","https://openalex.org/W2019178105","https://openalex.org/W2031245024","https://openalex.org/W2032572475","https://openalex.org/W2035436009","https://openalex.org/W2039519599","https://openalex.org/W2049591309","https://openalex.org/W2054703352","https://openalex.org/W2057041031","https://openalex.org/W2066889177","https://openalex.org/W2071500926","https://openalex.org/W2072935783","https://openalex.org/W2075011921","https://openalex.org/W2078273269","https://openalex.org/W2096864392","https://openalex.org/W2121937165","https://openalex.org/W2122734862","https://openalex.org/W2128084896","https://openalex.org/W2137015675","https://openalex.org/W2145925696","https://openalex.org/W2154388940","https://openalex.org/W2172491989","https://openalex.org/W2173388827","https://openalex.org/W2179304099","https://openalex.org/W2179997230","https://openalex.org/W2950924208"],"related_works":["https://openalex.org/W2382340815","https://openalex.org/W1972650408","https://openalex.org/W2551736466","https://openalex.org/W1997566113","https://openalex.org/W1594920453","https://openalex.org/W3189652131","https://openalex.org/W2073906535","https://openalex.org/W2911374174","https://openalex.org/W2908740012","https://openalex.org/W1967793880"],"abstract_inverted_index":{"We":[0],"describe":[1],"the":[2,8,22,41,52,86,109,115],"application":[3],"of":[4,10,40,44,49,62,69,79],"different":[5],"methods":[6],"in":[7,108,114],"development":[9],"QSAR":[11,24],"models":[12,25],"for":[13,30],"IKKA":[14],"and":[15,66,85],"IKKB":[16,82,89],"inhibition.":[17],"The":[18,35],"results":[19],"show":[20],"that":[21,93],"best":[23],"provide":[26],"highly":[27],"accurate":[28],"predictions":[29],"existing":[31],"IkB-kinase":[32],"(IKK)":[33],"inhibitors.":[34,77],"exceptions,":[36],"corresponding":[37],"to":[38,72,102],"5%":[39],"known":[42],"collection":[43],"inhibitors,":[45],"are":[46],"five":[47],"classes":[48,68],"compounds":[50,58],"incorporating":[51],"nitrile":[53],"or":[54],"sulfonamide":[55],"moieties,":[56],"small":[57],"with":[59],"molecular":[60],"weights":[61],"less":[63],"than":[64],"300,":[65],"two":[67],"blockers":[70],"considered":[71],"be":[73],"type":[74],"II":[75],"kinase":[76],"Comparison":[78],"our":[80],"novel":[81],"homology":[83],"model":[84],"recently":[87],"reported":[88],"crystal":[90],"structure":[91,98],"implies":[92],"a":[94],"predictive":[95],"protein\u2013antagonist":[96],"complex":[97],"is":[99],"more":[100],"likely":[101],"exist":[103],"as":[104,112],"an":[105],"inactive":[106],"form":[107],"crystalline":[110],"state":[111],"observed":[113],"recent":[116],"protein":[117],"X-ray":[118],"structure.":[119]},"counts_by_year":[{"year":2020,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2016-06-24T00:00:00"}