{"id":"https://openalex.org/W2069507818","doi":"https://doi.org/10.1021/ci0497049","title":"SH2 Binding Site Comparison:\u2009 A New Application of the SURFCOMP Method","display_name":"SH2 Binding Site Comparison:\u2009 A New Application of the SURFCOMP Method","publication_year":2005,"publication_date":"2005-03-01","ids":{"openalex":"https://openalex.org/W2069507818","doi":"https://doi.org/10.1021/ci0497049","mag":"2069507818","pmid":"https://pubmed.ncbi.nlm.nih.gov/15807507"},"language":"en","primary_location":{"id":"doi:10.1021/ci0497049","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0497049","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/A5065291240","display_name":"Christian Hofbauer","orcid":null},"institutions":[{"id":"https://openalex.org/I4210155630","display_name":"Novartis (Austria)","ror":"https://ror.org/04t24x986","country_code":"AT","type":"company","lineage":["https://openalex.org/I1283582996","https://openalex.org/I4210155630"]}],"countries":["AT"],"is_corresponding":false,"raw_author_name":"Christian Hofbauer","raw_affiliation_strings":["In Silico Sciences Unit, Informatics and Knowledge Management, Novartis Institutes for BioMedical Research Vienna, Brunnerstrasse 59, A-1235 Vienna, Austria","In Silico Sciences Unit, Informatics and Knowledge Management, Novartis Institutes for Biomedical Research Vienna, Brunnerstrasse 59, A-1235 Vienna, Austria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"In Silico Sciences Unit, Informatics and Knowledge Management, Novartis Institutes for BioMedical Research Vienna, Brunnerstrasse 59, A-1235 Vienna, Austria","institution_ids":["https://openalex.org/I4210155630"]},{"raw_affiliation_string":"In Silico Sciences Unit, Informatics and Knowledge Management, Novartis Institutes for Biomedical Research Vienna, Brunnerstrasse 59, A-1235 Vienna, Austria","institution_ids":["https://openalex.org/I4210155630"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5081573257","display_name":"Andr\u00e1s Asz\u00f3di","orcid":"https://orcid.org/0000-0002-0299-1165"},"institutions":[{"id":"https://openalex.org/I4210155630","display_name":"Novartis (Austria)","ror":"https://ror.org/04t24x986","country_code":"AT","type":"company","lineage":["https://openalex.org/I1283582996","https://openalex.org/I4210155630"]}],"countries":["AT"],"is_corresponding":true,"raw_author_name":"Andr\u00e1s Asz\u00f3di","raw_affiliation_strings":["In Silico Sciences Unit, Informatics and Knowledge Management, Novartis Institutes for BioMedical Research Vienna, Brunnerstrasse 59, A-1235 Vienna, Austria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"In Silico Sciences Unit, Informatics and Knowledge Management, Novartis Institutes for BioMedical Research Vienna, Brunnerstrasse 59, A-1235 Vienna, Austria","institution_ids":["https://openalex.org/I4210155630"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5081573257"],"corresponding_institution_ids":["https://openalex.org/I4210155630"],"apc_list":null,"apc_paid":null,"fwci":0.6748,"has_fulltext":false,"cited_by_count":5,"citation_normalized_percentile":{"value":0.71942723,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":96},"biblio":{"volume":"45","issue":"2","first_page":"414","last_page":"421"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9894000291824341,"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":0.9894000291824341,"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/T10169","display_name":"Protein Kinase Regulation and GTPase Signaling","score":0.9891999959945679,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.987500011920929,"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/computational-biology","display_name":"Computational biology","score":0.6775619387626648},{"id":"https://openalex.org/keywords/structural-similarity","display_name":"Structural similarity","score":0.6442069411277771},{"id":"https://openalex.org/keywords/binding-site","display_name":"Binding site","score":0.5500935912132263},{"id":"https://openalex.org/keywords/identification","display_name":"Identification (biology)","score":0.5289578437805176},{"id":"https://openalex.org/keywords/surface-protein","display_name":"Surface protein","score":0.4784543514251709},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.44179272651672363},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.35082700848579407},{"id":"https://openalex.org/keywords/biophysics","display_name":"Biophysics","score":0.3298001289367676},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.24123460054397583}],"concepts":[{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.6775619387626648},{"id":"https://openalex.org/C139489369","wikidata":"https://www.wikidata.org/wiki/Q770846","display_name":"Structural similarity","level":2,"score":0.6442069411277771},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.5500935912132263},{"id":"https://openalex.org/C116834253","wikidata":"https://www.wikidata.org/wiki/Q2039217","display_name":"Identification (biology)","level":2,"score":0.5289578437805176},{"id":"https://openalex.org/C3019232848","wikidata":"https://www.wikidata.org/wiki/Q29548","display_name":"Surface protein","level":2,"score":0.4784543514251709},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.44179272651672363},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.35082700848579407},{"id":"https://openalex.org/C12554922","wikidata":"https://www.wikidata.org/wiki/Q7100","display_name":"Biophysics","level":1,"score":0.3298001289367676},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.24123460054397583},{"id":"https://openalex.org/C59822182","wikidata":"https://www.wikidata.org/wiki/Q441","display_name":"Botany","level":1,"score":0.0},{"id":"https://openalex.org/C159047783","wikidata":"https://www.wikidata.org/wiki/Q7215","display_name":"Virology","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000595","descriptor_name":"Amino Acid Sequence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000595","descriptor_name":"Amino Acid Sequence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000595","descriptor_name":"Amino Acid Sequence","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":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","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":"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":"D008969","descriptor_name":"Molecular Sequence Data","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008969","descriptor_name":"Molecular Sequence Data","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008969","descriptor_name":"Molecular Sequence Data","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013912","descriptor_name":"Threonine","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D013912","descriptor_name":"Threonine","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D013912","descriptor_name":"Threonine","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D014633","descriptor_name":"Valine","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D014633","descriptor_name":"Valine","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D014633","descriptor_name":"Valine","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D016415","descriptor_name":"Sequence Alignment","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016415","descriptor_name":"Sequence Alignment","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016415","descriptor_name":"Sequence Alignment","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018909","descriptor_name":"src Homology Domains","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D018909","descriptor_name":"src Homology Domains","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D018909","descriptor_name":"src Homology Domains","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D040681","descriptor_name":"Structural Homology, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D040681","descriptor_name":"Structural Homology, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D040681","descriptor_name":"Structural Homology, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci0497049","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0497049","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:15807507","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/15807507","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":[{"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3","score":0.6399999856948853}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":35,"referenced_works":["https://openalex.org/W56514879","https://openalex.org/W1493926273","https://openalex.org/W1596324297","https://openalex.org/W1968204784","https://openalex.org/W1971382394","https://openalex.org/W1971458166","https://openalex.org/W1981172498","https://openalex.org/W1986969007","https://openalex.org/W2004360551","https://openalex.org/W2024633223","https://openalex.org/W2030686695","https://openalex.org/W2037771416","https://openalex.org/W2046311259","https://openalex.org/W2061963802","https://openalex.org/W2063831812","https://openalex.org/W2066880292","https://openalex.org/W2066977772","https://openalex.org/W2069817728","https://openalex.org/W2071262874","https://openalex.org/W2071717945","https://openalex.org/W2072584472","https://openalex.org/W2080502023","https://openalex.org/W2094915211","https://openalex.org/W2096039340","https://openalex.org/W2104016334","https://openalex.org/W2105594297","https://openalex.org/W2117690348","https://openalex.org/W2122199548","https://openalex.org/W2122693469","https://openalex.org/W2142854302","https://openalex.org/W2143154863","https://openalex.org/W2160223767","https://openalex.org/W2165085114","https://openalex.org/W2204324108","https://openalex.org/W3177525997"],"related_works":["https://openalex.org/W2898732673","https://openalex.org/W2410053581","https://openalex.org/W2383658677","https://openalex.org/W3123203398","https://openalex.org/W1972473893","https://openalex.org/W2466435674","https://openalex.org/W2765200542","https://openalex.org/W2167226024","https://openalex.org/W2075835708","https://openalex.org/W2120701155"],"abstract_inverted_index":{"To":[0],"avoid":[1],"side":[2],"effects,":[3],"it":[4],"is":[5,68],"often":[6],"desirable":[7],"to":[8,70,112],"increase":[9],"the":[10,32,35,48,74,84,117,121],"specificity":[11],"of":[12,20,23,34,39,50,77,87,116,120],"a":[13,21,113],"drug":[14],"candidate":[15],"when":[16],"targeting":[17],"one":[18,27],"member":[19],"family":[22],"related":[24,80],"proteins,":[25],"whereby":[26],"exploits":[28],"small":[29],"differences":[30,41,72,103],"between":[31,73,104],"structures":[33],"binding":[36,75,106],"sites.":[37],"Identification":[38],"such":[40],"can":[42,109],"be":[43],"carried":[44],"out":[45],"by":[46],"analyzing":[47],"distributions":[49],"physicochemical":[51],"properties":[52],"mapped":[53],"onto":[54],"molecular":[55],"surfaces.":[56],"Here":[57],"we":[58],"demonstrate":[59],"that":[60,108],"SURFCOMP,":[61],"our":[62],"local":[63],"surface":[64],"similarity":[65],"detection":[66],"method,":[67],"able":[69],"detect":[71],"sites":[76,107],"two":[78,91,122],"closely":[79],"proteins.":[81,123],"We":[82],"analyzed":[83],"SH2":[85],"domains":[86],"Sap":[88],"and":[89,101],"Eat-2,":[90],"highly":[92],"similar":[93],"signal":[94],"transduction":[95],"molecules":[96],"involved":[97],"in":[98],"inflammatory":[99],"processes":[100],"found":[102],"their":[105],"possibly":[110],"lead":[111],"better":[114],"understanding":[115],"different":[118],"specificities":[119]},"counts_by_year":[{"year":2014,"cited_by_count":2}],"updated_date":"2026-06-16T07:32:37.131356","created_date":"2025-10-10T00:00:00"}
