{"id":"https://openalex.org/W2028928883","doi":"https://doi.org/10.1021/ci300288f","title":"Frequency of Occurrence and Potency Range Distribution of Activity Cliffs in Bioactive Compounds","display_name":"Frequency of Occurrence and Potency Range Distribution of Activity Cliffs in Bioactive Compounds","publication_year":2012,"publication_date":"2012-08-06","ids":{"openalex":"https://openalex.org/W2028928883","doi":"https://doi.org/10.1021/ci300288f","mag":"2028928883","pmid":"https://pubmed.ncbi.nlm.nih.gov/22866827"},"language":"en","primary_location":{"id":"doi:10.1021/ci300288f","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci300288f","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/A5021500260","display_name":"Dagmar Stumpfe","orcid":null},"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":"Dagmar Stumpfe","raw_affiliation_strings":["Department of Life Science\rInformatics, B-IT, LIMES\rProgram Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universit\u00e4t, Dahlmannstr.\r2, D-53113 Bonn, Germany"],"affiliations":[{"raw_affiliation_string":"Department of Life Science\rInformatics, B-IT, LIMES\rProgram Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universit\u00e4t, Dahlmannstr.\r2, 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":false,"raw_author_name":"J\u00fcrgen Bajorath","raw_affiliation_strings":["Department of Life Science\rInformatics, B-IT, LIMES\rProgram Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universit\u00e4t, Dahlmannstr.\r2, D-53113 Bonn, Germany"],"affiliations":[{"raw_affiliation_string":"Department of Life Science\rInformatics, B-IT, LIMES\rProgram Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universit\u00e4t, Dahlmannstr.\r2, D-53113 Bonn, Germany","institution_ids":["https://openalex.org/I135140700"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5021500260"],"corresponding_institution_ids":["https://openalex.org/I135140700"],"apc_list":null,"apc_paid":null,"fwci":6.7392,"has_fulltext":false,"cited_by_count":28,"citation_normalized_percentile":{"value":0.97351879,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"52","issue":"9","first_page":"2348","last_page":"2353"},"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/T10044","display_name":"Protein Structure and Dynamics","score":0.98089998960495,"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":0.9768000245094299,"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/potency","display_name":"Potency","score":0.9463231563568115},{"id":"https://openalex.org/keywords/range","display_name":"Range (aeronautics)","score":0.527419924736023},{"id":"https://openalex.org/keywords/distribution","display_name":"Distribution (mathematics)","score":0.5054991245269775},{"id":"https://openalex.org/keywords/cliff","display_name":"Cliff","score":0.4954179525375366},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.4526987075805664},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4131760597229004},{"id":"https://openalex.org/keywords/in-vitro","display_name":"In vitro","score":0.28306710720062256},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.26105546951293945},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.2085949182510376},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.19662940502166748},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.13096997141838074},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.10080045461654663}],"concepts":[{"id":"https://openalex.org/C57992300","wikidata":"https://www.wikidata.org/wiki/Q2066956","display_name":"Potency","level":3,"score":0.9463231563568115},{"id":"https://openalex.org/C204323151","wikidata":"https://www.wikidata.org/wiki/Q905424","display_name":"Range (aeronautics)","level":2,"score":0.527419924736023},{"id":"https://openalex.org/C110121322","wikidata":"https://www.wikidata.org/wiki/Q865811","display_name":"Distribution (mathematics)","level":2,"score":0.5054991245269775},{"id":"https://openalex.org/C164139821","wikidata":"https://www.wikidata.org/wiki/Q107679","display_name":"Cliff","level":2,"score":0.4954179525375366},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.4526987075805664},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4131760597229004},{"id":"https://openalex.org/C202751555","wikidata":"https://www.wikidata.org/wiki/Q221681","display_name":"In vitro","level":2,"score":0.28306710720062256},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.26105546951293945},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2085949182510376},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.19662940502166748},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.13096997141838074},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.10080045461654663},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.0},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.0},{"id":"https://openalex.org/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000818","descriptor_name":"Animals","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002460","descriptor_name":"Cell Line","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002460","descriptor_name":"Cell Line","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002460","descriptor_name":"Cell Line","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}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci300288f","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci300288f","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:22866827","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/22866827","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":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":26,"referenced_works":["https://openalex.org/W330953206","https://openalex.org/W1950002291","https://openalex.org/W1968685842","https://openalex.org/W1982063628","https://openalex.org/W1988037271","https://openalex.org/W2005518172","https://openalex.org/W2010933199","https://openalex.org/W2015558379","https://openalex.org/W2021574925","https://openalex.org/W2022478977","https://openalex.org/W2025556769","https://openalex.org/W2027376226","https://openalex.org/W2039609876","https://openalex.org/W2047709056","https://openalex.org/W2053501435","https://openalex.org/W2078877418","https://openalex.org/W2085379340","https://openalex.org/W2090277229","https://openalex.org/W2091171801","https://openalex.org/W2096541451","https://openalex.org/W2096864392","https://openalex.org/W2130479394","https://openalex.org/W2330150548","https://openalex.org/W2413828568","https://openalex.org/W2497748342","https://openalex.org/W2554073607"],"related_works":["https://openalex.org/W2332655091","https://openalex.org/W2327045293","https://openalex.org/W4252148625","https://openalex.org/W2352046546","https://openalex.org/W2807574936","https://openalex.org/W1564372943","https://openalex.org/W2095201061","https://openalex.org/W2393672811","https://openalex.org/W2310756296","https://openalex.org/W4229703191"],"abstract_inverted_index":{"We":[0],"have":[1],"systematically":[2],"identified":[3],"activity":[4,28,53,77,117,130,139,170],"cliffs":[5,29,92,118,131,140,171],"in":[6,70,108,134],"bioactive":[7,45],"compounds":[8,62,144],"for":[9,27,43,172],"which":[10],"high-confidence":[11],"potency":[12,24,40,81,126,156],"data":[13,65,173],"were":[14,19,30,68,141],"available.":[15],"Different":[16],"molecular":[17],"representations":[18],"utilized":[20],"and":[21,23,57,97,147],"similarity":[22,105],"difference":[25,82],"criteria":[26,67],"clearly":[31],"defined.":[32],"Cliff":[33],"formation":[34,72,114],"was":[35,132],"studied":[36],"across":[37],"the":[38,49,64,71,104,113,125,152,159],"global":[39,153],"range":[41,127],"observed":[42],"qualifying":[44],"compounds.":[46],"Depending":[47],"on":[48],"specific":[50],"representation":[51],"of":[52,59,73,83,88,99,110,115,129,155,161,169],"cliffs,":[54],"between":[55,95,143],"\u223c22%":[56],"34%":[58],"all":[60,100],"active":[61],"meeting":[63,103],"selection":[66],"involved":[69,93],"at":[74,84],"least":[75,85],"one":[76],"cliff":[78],"spanning":[79],"a":[80,120,166],"two":[86],"orders":[87],"magnitude.":[89],"However,":[90],"these":[91,111],"only":[94],"\u223c4.7%":[96],"\u223c5.7%":[98],"compound":[101],"pairs":[102],"criteria.":[106],"Hence,":[107],"light":[109],"findings,":[112],"well-defined":[116],"is":[119],"relatively":[121],"rare":[122],"event.":[123],"Moreover,":[124],"distribution":[128,154],"analyzed":[133],"detail,":[135],"revealing":[136],"that":[137],"most":[138],"formed":[142],"with":[145,151],"micro-":[146],"nanomolar":[148],"potency,":[149],"consistent":[150],"data.":[157],"On":[158],"basis":[160],"our":[162],"analysis,":[163],"we":[164],"propose":[165],"general":[167],"definition":[168],"mining.":[174]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":9},{"year":2013,"cited_by_count":7},{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}