{"id":"https://openalex.org/W1992960758","doi":"https://doi.org/10.1021/ci200281v","title":"Multitarget Structure\u2013Activity Relationships Characterized by Activity-Difference Maps and Consensus Similarity Measure","display_name":"Multitarget Structure\u2013Activity Relationships Characterized by Activity-Difference Maps and Consensus Similarity Measure","publication_year":2011,"publication_date":"2011-08-15","ids":{"openalex":"https://openalex.org/W1992960758","doi":"https://doi.org/10.1021/ci200281v","mag":"1992960758","pmid":"https://pubmed.ncbi.nlm.nih.gov/21842860"},"language":"en","primary_location":{"id":"doi:10.1021/ci200281v","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci200281v","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/A5086421148","display_name":"Jos\u00e9 L. Medina\u2010Franco","orcid":"https://orcid.org/0000-0003-4940-1107"},"institutions":[{"id":"https://openalex.org/I40399489","display_name":"Torrey Pines Institute For Molecular Studies","ror":"https://ror.org/01grq2104","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I40399489"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Jos\u00e9 L. Medina-Franco","raw_affiliation_strings":["Torrey Pines Institute for Molecular Studies, 11350 SW Village Parkway, Port St. Lucie, Florida 34987, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Torrey Pines Institute for Molecular Studies, 11350 SW Village Parkway, Port St. Lucie, Florida 34987, United States","institution_ids":["https://openalex.org/I40399489"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048145359","display_name":"Austin B. Yongye","orcid":null},"institutions":[{"id":"https://openalex.org/I40399489","display_name":"Torrey Pines Institute For Molecular Studies","ror":"https://ror.org/01grq2104","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I40399489"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Austin B. Yongye","raw_affiliation_strings":["Torrey Pines Institute for Molecular Studies, 11350 SW Village Parkway, Port St. Lucie, Florida 34987, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Torrey Pines Institute for Molecular Studies, 11350 SW Village Parkway, Port St. Lucie, Florida 34987, United States","institution_ids":["https://openalex.org/I40399489"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032787305","display_name":"Jaime P\u00e9rez\u2010Villanueva","orcid":"https://orcid.org/0000-0001-5777-2536"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Jaime P\u00e9rez-Villanueva","raw_affiliation_strings":["Departamento de Sistemas Biol\u00f3gicos, Divisi\u00f3n de Ciencias Biol\u00f3gicas y de la Salud, UAM-X, M\u00e9xico DF 04960, M\u00e9xico"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Departamento de Sistemas Biol\u00f3gicos, Divisi\u00f3n de Ciencias Biol\u00f3gicas y de la Salud, UAM-X, M\u00e9xico DF 04960, M\u00e9xico","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047419813","display_name":"Richard A. Houghten","orcid":"https://orcid.org/0000-0003-0310-4879"},"institutions":[{"id":"https://openalex.org/I40399489","display_name":"Torrey Pines Institute For Molecular Studies","ror":"https://ror.org/01grq2104","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I40399489"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Richard A. Houghten","raw_affiliation_strings":["Torrey Pines Institute for Molecular Studies, 11350 SW Village Parkway, Port St. Lucie, Florida 34987, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Torrey Pines Institute for Molecular Studies, 11350 SW Village Parkway, Port St. Lucie, Florida 34987, United States","institution_ids":["https://openalex.org/I40399489"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5057869875","display_name":"Karina Mart\u00ednez\u2010Mayorga","orcid":"https://orcid.org/0000-0002-6974-7941"},"institutions":[{"id":"https://openalex.org/I40399489","display_name":"Torrey Pines Institute For Molecular Studies","ror":"https://ror.org/01grq2104","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I40399489"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Karina Mart\u00ednez-Mayorga","raw_affiliation_strings":["Torrey Pines Institute for Molecular Studies, 11350 SW Village Parkway, Port St. Lucie, Florida 34987, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Torrey Pines Institute for Molecular Studies, 11350 SW Village Parkway, Port St. Lucie, Florida 34987, United States","institution_ids":["https://openalex.org/I40399489"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5086421148"],"corresponding_institution_ids":["https://openalex.org/I40399489"],"apc_list":null,"apc_paid":null,"fwci":12.4438,"has_fulltext":false,"cited_by_count":59,"citation_normalized_percentile":{"value":0.99146977,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":100},"biblio":{"volume":"51","issue":"9","first_page":"2427","last_page":"2439"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"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":1.0,"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/T10887","display_name":"Bioinformatics and Genomic Networks","score":0.9463000297546387,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9336000084877014,"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":0.6355688571929932},{"id":"https://openalex.org/keywords/pairwise-comparison","display_name":"Pairwise comparison","score":0.6271953582763672},{"id":"https://openalex.org/keywords/structural-similarity","display_name":"Structural similarity","score":0.5124959945678711},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.5071003437042236},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5054199695587158},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.48293301463127136},{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.46840402483940125},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.41956689953804016},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3551784157752991},{"id":"https://openalex.org/keywords/image","display_name":"Image (mathematics)","score":0.19515764713287354},{"id":"https://openalex.org/keywords/geography","display_name":"Geography","score":0.18386977910995483},{"id":"https://openalex.org/keywords/cartography","display_name":"Cartography","score":0.10396355390548706}],"concepts":[{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.6355688571929932},{"id":"https://openalex.org/C184898388","wikidata":"https://www.wikidata.org/wiki/Q1435712","display_name":"Pairwise comparison","level":2,"score":0.6271953582763672},{"id":"https://openalex.org/C139489369","wikidata":"https://www.wikidata.org/wiki/Q770846","display_name":"Structural similarity","level":2,"score":0.5124959945678711},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.5071003437042236},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5054199695587158},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.48293301463127136},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.46840402483940125},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.41956689953804016},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3551784157752991},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.19515764713287354},{"id":"https://openalex.org/C205649164","wikidata":"https://www.wikidata.org/wiki/Q1071","display_name":"Geography","level":0,"score":0.18386977910995483},{"id":"https://openalex.org/C58640448","wikidata":"https://www.wikidata.org/wiki/Q42515","display_name":"Cartography","level":1,"score":0.10396355390548706},{"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/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"D050483","descriptor_name":"Dopamine Plasma Membrane Transport Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D050483","descriptor_name":"Dopamine Plasma Membrane Transport Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D050483","descriptor_name":"Dopamine Plasma Membrane Transport Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D050484","descriptor_name":"Norepinephrine Plasma Membrane Transport Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D050484","descriptor_name":"Norepinephrine Plasma Membrane Transport Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D050484","descriptor_name":"Norepinephrine Plasma Membrane Transport Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D050486","descriptor_name":"Serotonin Plasma Membrane Transport Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D050486","descriptor_name":"Serotonin Plasma Membrane Transport Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D050486","descriptor_name":"Serotonin Plasma Membrane Transport Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci200281v","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci200281v","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:21842860","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/21842860","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":0.4699999988079071,"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/W19552341","https://openalex.org/W1966570881","https://openalex.org/W1973552820","https://openalex.org/W1974880836","https://openalex.org/W1985320283","https://openalex.org/W1988037271","https://openalex.org/W1988909822","https://openalex.org/W1990451437","https://openalex.org/W1991262449","https://openalex.org/W1992041755","https://openalex.org/W2015558379","https://openalex.org/W2022478977","https://openalex.org/W2025556769","https://openalex.org/W2032733199","https://openalex.org/W2034541070","https://openalex.org/W2038671703","https://openalex.org/W2039609876","https://openalex.org/W2042202064","https://openalex.org/W2047709056","https://openalex.org/W2059511140","https://openalex.org/W2060415844","https://openalex.org/W2063011021","https://openalex.org/W2066214356","https://openalex.org/W2070422664","https://openalex.org/W2078295062","https://openalex.org/W2079550144","https://openalex.org/W2081541234","https://openalex.org/W2100916935","https://openalex.org/W2128245586","https://openalex.org/W2134450203","https://openalex.org/W2140972311","https://openalex.org/W2147958276","https://openalex.org/W2155371691","https://openalex.org/W2157914995","https://openalex.org/W2167115266","https://openalex.org/W2330150548","https://openalex.org/W2338257281","https://openalex.org/W2745750801","https://openalex.org/W2912218600","https://openalex.org/W4249338733"],"related_works":["https://openalex.org/W4292296636","https://openalex.org/W1963790256","https://openalex.org/W2090768198","https://openalex.org/W4206415530","https://openalex.org/W2074014730","https://openalex.org/W2383633458","https://openalex.org/W3194411068","https://openalex.org/W2042007894","https://openalex.org/W2105075449","https://openalex.org/W22579956"],"abstract_inverted_index":{"Dual":[0],"and":[1,27,32,80,92,115,134,149,207,237,243,258],"triple":[2],"activity-difference":[3],"(DAD/TAD)":[4],"maps":[5,29,53,94,151],"are":[6,30,83,95,232],"tools":[7],"for":[8,62,97,160,180,186,221],"the":[9,37,60,74,78,98,102,120,124,128,142,147,155,163,187,191,202,225],"systematic":[10,99],"characterization":[11,100],"of":[12,16,36,41,71,77,101,104,108,123,146,195,204],"structure-activity":[13],"relationships":[14],"(SAR)":[15],"compound":[17,42],"data":[18,43],"sets":[19],"screened":[20,111],"against":[21,112],"two":[22,161,246],"or":[23,65,162,224],"three":[24,66,164,226],"targets.":[25,67],"DAD":[26,91,148],"TAD":[28,93,150],"two-":[31],"three-":[33],"dimensional":[34],"representations":[35,137],"pairwise":[38,47],"activity":[39,56,125,179,185,209],"differences":[40],"sets,":[44],"respectively.":[45,228],"Adding":[46],"structural":[48,129],"similarity":[49,200],"information":[50],"into":[51],"these":[52,88],"readily":[54],"reveals":[55,152],"cliff":[57],"regions":[58,76,153,169],"in":[59,73,87,154,175,214,219],"SAR":[61,79,103,159],"one,":[63,222],"two,":[64,223],"In":[68],"addition,":[69],"pairs":[70,194],"compounds":[72,110,196],"smooth":[75],"scaffold":[81,230,238],"hops":[82,231,239],"also":[84,233,241],"easily":[85],"identified":[86],"maps.":[89,263],"Herein,":[90],"employed":[96],"a":[105],"benchmark":[106],"set":[107],"299":[109],"dopamine,":[113],"norepinephrine,":[114],"serotonin":[116],"transporters.":[117],"To":[118],"reduce":[119],"well-known":[121],"dependence":[122],"landscape":[126,156],"on":[127,193],"representation,":[130],"five":[131],"selected":[132],"2D":[133],"3D":[135],"structure":[136,176,199,215],"were":[138,240],"used":[139],"to":[140],"characterize":[141],"SAR.":[143],"Systematic":[144],"analysis":[145,192],"with":[157,170,197,216],"similar":[158],"targets":[165],"as":[166,168],"well":[167],"inverse":[171],"SAR,":[172],"i.e.,":[173,211],"changes":[174,213,218],"that":[177],"increase":[178],"one":[181],"target,":[182],"but":[183],"decrease":[184],"other":[188],"target.":[189],"Focusing":[190],"high":[198,217],"revealed":[201],"presence":[203],"single-,":[205],"dual-,":[206],"triple-target":[208],"cliffs,":[210],"small":[212],"potency":[220],"targets,":[227],"Triple-target":[229],"discussed.":[234],"Activity":[235,253],"cliffs":[236],"quantified":[242],"represented":[244],"using":[245],"recently":[247],"proposed":[248],"approaches":[249],"namely,":[250],"mean":[251],"Structure":[252],"Landscape":[254],"Index":[255],"(mean":[256],"SALI)":[257],"Consensus":[259],"Structure-Activity":[260],"Similarity":[261],"(SAS)":[262]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":6},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":18},{"year":2012,"cited_by_count":15}],"updated_date":"2026-06-16T07:32:37.131356","created_date":"2016-06-24T00:00:00"}
