{"id":"https://openalex.org/W2081784419","doi":"https://doi.org/10.1021/ci100505m","title":"SAR Monitoring of Evolving Compound Data Sets Using Activity Landscapes","display_name":"SAR Monitoring of Evolving Compound Data Sets Using Activity Landscapes","publication_year":2011,"publication_date":"2011-02-15","ids":{"openalex":"https://openalex.org/W2081784419","doi":"https://doi.org/10.1021/ci100505m","mag":"2081784419","pmid":"https://pubmed.ncbi.nlm.nih.gov/21322535"},"language":"en","primary_location":{"id":"doi:10.1021/ci100505m","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci100505m","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/A5046407643","display_name":"Preeti Iyer","orcid":"https://orcid.org/0000-0003-0136-0123"},"institutions":[{"id":"https://openalex.org/I135140700","display_name":"University of Bonn","ror":"https://ror.org/041nas322","country_code":"DE","type":"education","lineage":["https://openalex.org/I135140700"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Preeti Iyer","raw_affiliation_strings":["Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universit\u00e4t, Dahlmannstr. 2, D-53113 Bonn, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universit\u00e4t, Dahlmannstr. 2, D-53113 Bonn, Germany","institution_ids":["https://openalex.org/I135140700"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101738041","display_name":"Ye Hu","orcid":"https://orcid.org/0000-0002-8620-2484"},"institutions":[{"id":"https://openalex.org/I135140700","display_name":"University of Bonn","ror":"https://ror.org/041nas322","country_code":"DE","type":"education","lineage":["https://openalex.org/I135140700"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Ye Hu","raw_affiliation_strings":["Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universit\u00e4t, Dahlmannstr. 2, D-53113 Bonn, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universit\u00e4t, Dahlmannstr. 2, D-53113 Bonn, Germany","institution_ids":["https://openalex.org/I135140700"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5039926688","display_name":"J\u00fcrgen Bajorath","orcid":"https://orcid.org/0000-0002-0557-5714"},"institutions":[{"id":"https://openalex.org/I135140700","display_name":"University of Bonn","ror":"https://ror.org/041nas322","country_code":"DE","type":"education","lineage":["https://openalex.org/I135140700"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"J\u00fcrgen Bajorath","raw_affiliation_strings":["Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universit\u00e4t, Dahlmannstr. 2, D-53113 Bonn, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universit\u00e4t, Dahlmannstr. 2, D-53113 Bonn, Germany","institution_ids":["https://openalex.org/I135140700"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5039926688"],"corresponding_institution_ids":["https://openalex.org/I135140700"],"apc_list":null,"apc_paid":null,"fwci":2.3172,"has_fulltext":false,"cited_by_count":20,"citation_normalized_percentile":{"value":0.90482692,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":98},"biblio":{"volume":"51","issue":"3","first_page":"532","last_page":"540"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10799","display_name":"Data Visualization and Analytics","score":0.9939000010490417,"subfield":{"id":"https://openalex.org/subfields/1707","display_name":"Computer Vision and Pattern Recognition"},"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/T10799","display_name":"Data Visualization and Analytics","score":0.9939000010490417,"subfield":{"id":"https://openalex.org/subfields/1707","display_name":"Computer Vision and Pattern Recognition"},"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/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.958899974822998,"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/T11512","display_name":"Anomaly Detection Techniques and Applications","score":0.9204000234603882,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4796350598335266},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.33204174041748047},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.32602769136428833},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.17193329334259033}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4796350598335266},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.33204174041748047},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.32602769136428833},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.17193329334259033}],"mesh":[{"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":"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":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci100505m","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci100505m","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:21322535","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/21322535","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":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":19,"referenced_works":["https://openalex.org/W2003451890","https://openalex.org/W2004495400","https://openalex.org/W2006243081","https://openalex.org/W2032733199","https://openalex.org/W2034541070","https://openalex.org/W2036542237","https://openalex.org/W2039609876","https://openalex.org/W2039709045","https://openalex.org/W2042202064","https://openalex.org/W2056881083","https://openalex.org/W2060153789","https://openalex.org/W2060531713","https://openalex.org/W2067752346","https://openalex.org/W2099452318","https://openalex.org/W2167482691","https://openalex.org/W2330150548","https://openalex.org/W2413828568","https://openalex.org/W2496675188","https://openalex.org/W2554073607"],"related_works":["https://openalex.org/W2748952813","https://openalex.org/W2390279801","https://openalex.org/W2358668433","https://openalex.org/W2376932109","https://openalex.org/W2001405890","https://openalex.org/W2382290278","https://openalex.org/W2478288626","https://openalex.org/W4391913857","https://openalex.org/W2350741829","https://openalex.org/W2530322880"],"abstract_inverted_index":{"In":[0],"pharmaceutical":[1],"research,":[2],"collections":[3,57],"of":[4,39,62,86,91,155,177,212,232],"active":[5,92,178],"compounds":[6,24,41,93,179],"directed":[7,133],"against":[8,134],"specific":[9],"therapeutic":[10,136],"targets":[11,137],"usually":[12,42],"evolve":[13],"over":[14,123],"time.":[15,124],"Small":[16],"molecule":[17],"discovery":[18,81],"is":[19,94],"an":[20],"iterative":[21],"process.":[22],"New":[23],"are":[25,219],"discovered,":[26],"alternative":[27,141],"compound":[28,56,76,102],"series":[29,32],"explored,":[30],"some":[31],"discontinued,":[33],"and":[34,48,64,78,88,118,126,140,157,228],"others":[35],"prioritized.":[36],"The":[37],"design":[38],"new":[40,204,216],"takes":[43],"into":[44],"consideration":[45],"prior":[46],"chemical":[47,63],"structure-activity":[49],"relationship":[50],"(SAR)":[51],"knowledge.":[52],"Hence,":[53],"historically":[54],"grown":[55,173],"represent":[58],"a":[59,208],"viable":[60],"source":[61],"SAR":[65,84,106,119,159,187,205,229],"information":[66,230],"that":[67,164,180,218],"might":[68,121],"be":[69],"utilized":[70],"to":[71,105,114,151,221],"retrospectively":[72],"analyze":[73],"roadblocks":[74],"in":[75,112,129,149,196],"optimization":[77],"further":[79],"guide":[80],"projects.":[82],"However,":[83],"analysis":[85],"large":[87],"heterogeneous":[89],"sets":[90,104,132,168,199],"also":[95],"principally":[96],"complicated.":[97],"We":[98],"have":[99,171],"subjected":[100],"evolving":[101,130,166,197],"data":[103,131,167,198,234],"monitoring":[107],"using":[108],"activity":[109,142],"landscape":[110,143],"models":[111],"order":[113],"evaluate":[115],"how":[116],"composition":[117,227],"characteristics":[120],"change":[122],"Chemotype":[125],"potency":[127],"distributions":[128],"different":[135,147],"were":[138],"analyzed":[139],"representations":[144],"generated":[145],"at":[146],"points":[148],"time":[150],"monitor":[152],"the":[153,165,226,233],"progression":[154],"global":[156],"local":[158],"features.":[160],"Our":[161],"results":[162],"show":[163],"studied":[169],"here":[170],"predominantly":[172],"around":[174],"seed":[175],"clusters":[176],"often":[181],"emerged":[182],"early":[183],"on,":[184],"while":[185],"other":[186],"islands":[188],"remained":[189],"largely":[190],"unexplored.":[191],"Moreover,":[192],"increasing":[193],"scaffold":[194],"diversity":[195],"did":[200],"not":[201],"necessarily":[202],"yield":[203],"patterns,":[206],"indicating":[207],"rather":[209],"significant":[210],"influence":[211],"\"me-too-ism\"":[213],"(i.e.,":[214],"introducing":[215],"chemotypes":[217],"similar":[220],"already":[222],"known":[223],"ones)":[224],"on":[225],"content":[231],"sets.":[235]},"counts_by_year":[{"year":2020,"cited_by_count":3},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":2},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":2}],"updated_date":"2026-06-15T08:34:33.830935","created_date":"2025-10-10T00:00:00"}