{"id":"https://openalex.org/W1993438476","doi":"https://doi.org/10.1021/ci900176y","title":"QSAR Models for Predicting the Similarity in Binding Profiles for Pairs of Protein Kinases and the Variation of Models between Experimental Data Sets","display_name":"QSAR Models for Predicting the Similarity in Binding Profiles for Pairs of Protein Kinases and the Variation of Models between Experimental Data Sets","publication_year":2009,"publication_date":"2009-07-29","ids":{"openalex":"https://openalex.org/W1993438476","doi":"https://doi.org/10.1021/ci900176y","mag":"1993438476","pmid":"https://pubmed.ncbi.nlm.nih.gov/19639957"},"language":"en","primary_location":{"id":"doi:10.1021/ci900176y","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci900176y","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/A5082475080","display_name":"Robert P. Sheridan","orcid":"https://orcid.org/0000-0002-6549-1635"},"institutions":[{"id":"https://openalex.org/I1285764155","display_name":"Merck & Co., Inc., Rahway, NJ, USA (United States)","ror":"https://ror.org/02891sr49","country_code":"US","type":"company","lineage":["https://openalex.org/I1285764155"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Robert P. Sheridan","raw_affiliation_strings":["Chemistry Modeling and Informatics Department, Merck Research Laboratories, RY50SW-100, Rahway, New Jersey 07065"],"affiliations":[{"raw_affiliation_string":"Chemistry Modeling and Informatics Department, Merck Research Laboratories, RY50SW-100, Rahway, New Jersey 07065","institution_ids":["https://openalex.org/I1285764155"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5103507697","display_name":"Kiyean Nam","orcid":null},"institutions":[{"id":"https://openalex.org/I1285764155","display_name":"Merck & Co., Inc., Rahway, NJ, USA (United States)","ror":"https://ror.org/02891sr49","country_code":"US","type":"company","lineage":["https://openalex.org/I1285764155"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Kiyean Nam","raw_affiliation_strings":["Chemistry Modeling and Informatics Department, Merck Research Laboratories, RY50SW-100, Rahway, New Jersey 07065"],"affiliations":[{"raw_affiliation_string":"Chemistry Modeling and Informatics Department, Merck Research Laboratories, RY50SW-100, Rahway, New Jersey 07065","institution_ids":["https://openalex.org/I1285764155"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108201443","display_name":"Vladimir N. Maiorov","orcid":null},"institutions":[{"id":"https://openalex.org/I1285764155","display_name":"Merck & Co., Inc., Rahway, NJ, USA (United States)","ror":"https://ror.org/02891sr49","country_code":"US","type":"company","lineage":["https://openalex.org/I1285764155"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Vladimir N. Maiorov","raw_affiliation_strings":["Chemistry Modeling and Informatics Department, Merck Research Laboratories, RY50SW-100, Rahway, New Jersey 07065"],"affiliations":[{"raw_affiliation_string":"Chemistry Modeling and Informatics Department, Merck Research Laboratories, RY50SW-100, Rahway, New Jersey 07065","institution_ids":["https://openalex.org/I1285764155"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5000304650","display_name":"Daniel R. McMasters","orcid":"https://orcid.org/0000-0003-3794-8666"},"institutions":[{"id":"https://openalex.org/I1285764155","display_name":"Merck & Co., Inc., Rahway, NJ, USA (United States)","ror":"https://ror.org/02891sr49","country_code":"US","type":"company","lineage":["https://openalex.org/I1285764155"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Daniel R. McMasters","raw_affiliation_strings":["Chemistry Modeling and Informatics Department, Merck Research Laboratories, RY50SW-100, Rahway, New Jersey 07065"],"affiliations":[{"raw_affiliation_string":"Chemistry Modeling and Informatics Department, Merck Research Laboratories, RY50SW-100, Rahway, New Jersey 07065","institution_ids":["https://openalex.org/I1285764155"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5071633654","display_name":"Wendy D. Cornell","orcid":"https://orcid.org/0000-0002-7339-0201"},"institutions":[{"id":"https://openalex.org/I1285764155","display_name":"Merck & Co., Inc., Rahway, NJ, USA (United States)","ror":"https://ror.org/02891sr49","country_code":"US","type":"company","lineage":["https://openalex.org/I1285764155"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Wendy D. Cornell","raw_affiliation_strings":["Chemistry Modeling and Informatics Department, Merck Research Laboratories, RY50SW-100, Rahway, New Jersey 07065"],"affiliations":[{"raw_affiliation_string":"Chemistry Modeling and Informatics Department, Merck Research Laboratories, RY50SW-100, Rahway, New Jersey 07065","institution_ids":["https://openalex.org/I1285764155"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5082475080"],"corresponding_institution_ids":["https://openalex.org/I1285764155"],"apc_list":null,"apc_paid":null,"fwci":3.4278,"has_fulltext":false,"cited_by_count":33,"citation_normalized_percentile":{"value":0.92177692,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"49","issue":"8","first_page":"1974","last_page":"1985"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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":0.9998000264167786,"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":0.9997000098228455,"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/T10521","display_name":"RNA and protein synthesis mechanisms","score":0.9983000159263611,"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/similarity","display_name":"Similarity (geometry)","score":0.6584389209747314},{"id":"https://openalex.org/keywords/kinase","display_name":"Kinase","score":0.6036379933357239},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.5882124900817871},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5657235383987427},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5413103103637695},{"id":"https://openalex.org/keywords/binding-site","display_name":"Binding site","score":0.4662327468395233},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.41790884733200073},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.39036598801612854},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.32542741298675537},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.31609833240509033},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.31046873331069946},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.3099100589752197},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.26894611120224},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.2257898449897766}],"concepts":[{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.6584389209747314},{"id":"https://openalex.org/C184235292","wikidata":"https://www.wikidata.org/wiki/Q421851","display_name":"Kinase","level":2,"score":0.6036379933357239},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.5882124900817871},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5657235383987427},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5413103103637695},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.4662327468395233},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.41790884733200073},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.39036598801612854},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.32542741298675537},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.31609833240509033},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.31046873331069946},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.3099100589752197},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.26894611120224},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.2257898449897766},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"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":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","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":"D011494","descriptor_name":"Protein Kinases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011494","descriptor_name":"Protein Kinases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011494","descriptor_name":"Protein Kinases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011494","descriptor_name":"Protein Kinases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011494","descriptor_name":"Protein Kinases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011494","descriptor_name":"Protein Kinases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci900176y","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci900176y","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:19639957","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/19639957","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":0.6899999976158142,"display_name":"Life in Land","id":"https://metadata.un.org/sdg/15"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":40,"referenced_works":["https://openalex.org/W1933723496","https://openalex.org/W1975386736","https://openalex.org/W1982997064","https://openalex.org/W1988195734","https://openalex.org/W1988750150","https://openalex.org/W1989116199","https://openalex.org/W1989773900","https://openalex.org/W2001097406","https://openalex.org/W2002653560","https://openalex.org/W2006436808","https://openalex.org/W2014582878","https://openalex.org/W2016602387","https://openalex.org/W2017345038","https://openalex.org/W2017358848","https://openalex.org/W2019811153","https://openalex.org/W2029087609","https://openalex.org/W2030205108","https://openalex.org/W2031151271","https://openalex.org/W2040786021","https://openalex.org/W2041877620","https://openalex.org/W2043789128","https://openalex.org/W2046822015","https://openalex.org/W2047315681","https://openalex.org/W2052201526","https://openalex.org/W2056810857","https://openalex.org/W2070269476","https://openalex.org/W2074872461","https://openalex.org/W2091818624","https://openalex.org/W2100772783","https://openalex.org/W2103268811","https://openalex.org/W2114869204","https://openalex.org/W2139876258","https://openalex.org/W2143001923","https://openalex.org/W2145446216","https://openalex.org/W2156972915","https://openalex.org/W2158266834","https://openalex.org/W2163188691","https://openalex.org/W2168822029","https://openalex.org/W2174570645","https://openalex.org/W3105223527"],"related_works":["https://openalex.org/W2382340815","https://openalex.org/W1972650408","https://openalex.org/W2551736466","https://openalex.org/W1997566113","https://openalex.org/W3189652131","https://openalex.org/W2908740012","https://openalex.org/W1967793880","https://openalex.org/W2792066564","https://openalex.org/W2413828568","https://openalex.org/W1186905254"],"abstract_inverted_index":{"We":[0,32,106],"propose":[1],"a":[2,34,70,121,171],"direct":[3],"QSAR":[4],"methodology":[5],"to":[6,19,68,110,117,142,163,169],"predict":[7,111],"how":[8],"similar":[9,162],"the":[10,23,26,29,48,74,78,85,90,112,127,150,153,175,178,190,198],"inhibitor-binding":[11],"profiles":[12],"of":[13,25,40,89,123],"two":[14],"protein":[15],"kinases":[16,125,160],"are":[17,53,161],"likely":[18],"be,":[20],"based":[21],"on":[22,55],"properties":[24],"residues":[27,72,101],"surrounding":[28],"ATP-binding":[30],"site.":[31],"produce":[33],"random":[35],"forest":[36],"model":[37,59,109,172],"for":[38],"each":[39,108,136],"five":[41,179],"data":[42,155,176,180,193],"sets":[43,156,181],"(one":[44],"in-house,":[45],"four":[46],"from":[47,126,135,177],"literature)":[49],"where":[50],"multiple":[51],"compounds":[52],"tested":[54],"many":[56],"kinases.":[57],"Each":[58],"is":[60,167,183],"self-consistent":[61,185,196],"by":[62],"cross-validation,":[63],"and":[64,130],"all":[65,82,118,174],"models":[66,83,98],"point":[67],"only":[69],"few":[71],"in":[73,114,120],"active":[75],"site":[76],"controlling":[77],"binding":[79,115],"profiles.":[80],"While":[81],"include":[84],"\"gatekeeper\"":[86],"as":[87,102],"one":[88],"important":[91],"residues,":[92],"consistent":[93],"with":[94,146,149],"previous":[95],"literature,":[96],"some":[97],"suggest":[99],"other":[100],"being":[103],"more":[104],"important.":[105],"apply":[107],"similarity":[113],"profile":[116],"pairs":[119],"set":[122],"411":[124],"human":[128],"genome":[129],"get":[131],"very":[132],"different":[133],"predictions":[134],"model.":[137],"This":[138],"turns":[139],"out":[140],"not":[141,187],"be":[143],"an":[144],"issue":[145],"model-building":[147],"but":[148,186],"fact":[151],"that":[152,182],"experimental":[154],"disagree":[157],"about":[158],"which":[159,164],"others.":[165],"It":[166],"possible":[168],"build":[170],"combining":[173],"reasonably":[184],"surprisingly,":[188],"given":[189],"disagreement":[191],"between":[192],"sets,":[194],"less":[195],"than":[197],"individual":[199],"models.":[200]},"counts_by_year":[{"year":2024,"cited_by_count":3},{"year":2022,"cited_by_count":5},{"year":2021,"cited_by_count":2},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":4},{"year":2016,"cited_by_count":2},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":4},{"year":2012,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
