{"id":"https://openalex.org/W1999289321","doi":"https://doi.org/10.1021/ci500342q","title":"Generalized Workflow for Generating Highly Predictive in Silico Off-Target Activity Models","display_name":"Generalized Workflow for Generating Highly Predictive in Silico Off-Target Activity Models","publication_year":2014,"publication_date":"2014-08-19","ids":{"openalex":"https://openalex.org/W1999289321","doi":"https://doi.org/10.1021/ci500342q","mag":"1999289321","pmid":"https://pubmed.ncbi.nlm.nih.gov/25137615"},"language":"en","primary_location":{"id":"doi:10.1021/ci500342q","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500342q","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/A5104384142","display_name":"Lennart T. Anger","orcid":null},"institutions":[{"id":"https://openalex.org/I153267046","display_name":"University of Kaiserslautern","ror":"https://ror.org/04zrf7b53","country_code":"DE","type":"education","lineage":["https://openalex.org/I153267046"]},{"id":"https://openalex.org/I889804353","display_name":"Robert Bosch (Germany)","ror":"https://ror.org/01fe0jt45","country_code":"DE","type":"company","lineage":["https://openalex.org/I889804353"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Lennart T. Anger","raw_affiliation_strings":["Computational\rChemistry and Biology, BASF SE, Carl-Bosch-Strasse\r38, 67056 Ludwigshafen, Germany","Food\rChemistry and Toxicology, University of Kaiserslautern, Erwin-Schroedinger-Strasse\r52, 67663 Kaiserslautern, Germany","Computational#R#Chemistry and Biology, BASF SE, Carl-Bosch-Strasse#R#38, 67056 Ludwigshafen, Germany","Food#R#Chemistry and Toxicology, University of Kaiserslautern, Erwin-Schroedinger-Strasse#R#52, 67663 Kaiserslautern, Germany"],"affiliations":[{"raw_affiliation_string":"Computational\rChemistry and Biology, BASF SE, Carl-Bosch-Strasse\r38, 67056 Ludwigshafen, Germany","institution_ids":["https://openalex.org/I889804353"]},{"raw_affiliation_string":"Food\rChemistry and Toxicology, University of Kaiserslautern, Erwin-Schroedinger-Strasse\r52, 67663 Kaiserslautern, Germany","institution_ids":["https://openalex.org/I153267046"]},{"raw_affiliation_string":"Computational#R#Chemistry and Biology, BASF SE, Carl-Bosch-Strasse#R#38, 67056 Ludwigshafen, Germany","institution_ids":["https://openalex.org/I889804353"]},{"raw_affiliation_string":"Food#R#Chemistry and Toxicology, University of Kaiserslautern, Erwin-Schroedinger-Strasse#R#52, 67663 Kaiserslautern, Germany","institution_ids":["https://openalex.org/I153267046"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5052934659","display_name":"Antje Wolf","orcid":"https://orcid.org/0000-0001-8464-7546"},"institutions":[{"id":"https://openalex.org/I889804353","display_name":"Robert Bosch (Germany)","ror":"https://ror.org/01fe0jt45","country_code":"DE","type":"company","lineage":["https://openalex.org/I889804353"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Antje Wolf","raw_affiliation_strings":["Computational\rChemistry and Biology, BASF SE, Carl-Bosch-Strasse\r38, 67056 Ludwigshafen, Germany","Computational#R#Chemistry and Biology, BASF SE, Carl-Bosch-Strasse#R#38, 67056 Ludwigshafen, Germany"],"affiliations":[{"raw_affiliation_string":"Computational\rChemistry and Biology, BASF SE, Carl-Bosch-Strasse\r38, 67056 Ludwigshafen, Germany","institution_ids":["https://openalex.org/I889804353"]},{"raw_affiliation_string":"Computational#R#Chemistry and Biology, BASF SE, Carl-Bosch-Strasse#R#38, 67056 Ludwigshafen, Germany","institution_ids":["https://openalex.org/I889804353"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5042268180","display_name":"Klaus-Juergen Schleifer","orcid":"https://orcid.org/0000-0003-3428-1384"},"institutions":[{"id":"https://openalex.org/I889804353","display_name":"Robert Bosch (Germany)","ror":"https://ror.org/01fe0jt45","country_code":"DE","type":"company","lineage":["https://openalex.org/I889804353"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Klaus-Juergen Schleifer","raw_affiliation_strings":["Computational\rChemistry and Biology, BASF SE, Carl-Bosch-Strasse\r38, 67056 Ludwigshafen, Germany","Computational#R#Chemistry and Biology, BASF SE, Carl-Bosch-Strasse#R#38, 67056 Ludwigshafen, Germany"],"affiliations":[{"raw_affiliation_string":"Computational\rChemistry and Biology, BASF SE, Carl-Bosch-Strasse\r38, 67056 Ludwigshafen, Germany","institution_ids":["https://openalex.org/I889804353"]},{"raw_affiliation_string":"Computational#R#Chemistry and Biology, BASF SE, Carl-Bosch-Strasse#R#38, 67056 Ludwigshafen, Germany","institution_ids":["https://openalex.org/I889804353"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5000915337","display_name":"Dieter Schrenk","orcid":"https://orcid.org/0000-0002-7717-5533"},"institutions":[{"id":"https://openalex.org/I153267046","display_name":"University of Kaiserslautern","ror":"https://ror.org/04zrf7b53","country_code":"DE","type":"education","lineage":["https://openalex.org/I153267046"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Dieter Schrenk","raw_affiliation_strings":["Food\rChemistry and Toxicology, University of Kaiserslautern, Erwin-Schroedinger-Strasse\r52, 67663 Kaiserslautern, Germany","Food#R#Chemistry and Toxicology, University of Kaiserslautern, Erwin-Schroedinger-Strasse#R#52, 67663 Kaiserslautern, Germany"],"affiliations":[{"raw_affiliation_string":"Food\rChemistry and Toxicology, University of Kaiserslautern, Erwin-Schroedinger-Strasse\r52, 67663 Kaiserslautern, Germany","institution_ids":["https://openalex.org/I153267046"]},{"raw_affiliation_string":"Food#R#Chemistry and Toxicology, University of Kaiserslautern, Erwin-Schroedinger-Strasse#R#52, 67663 Kaiserslautern, Germany","institution_ids":["https://openalex.org/I153267046"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5073011301","display_name":"Sebastian Rohrer","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Sebastian G. Rohrer","raw_affiliation_strings":["Mechanistic Biology\rFungicides, BASF SE, Speyerer Strasse\r2, 67117 Limburgerhof, Germany","Mechanistic Biology#R#Fungicides, BASF SE, Speyerer Strasse#R#2, 67117 Limburgerhof, Germany"],"affiliations":[{"raw_affiliation_string":"Mechanistic Biology\rFungicides, BASF SE, Speyerer Strasse\r2, 67117 Limburgerhof, Germany","institution_ids":[]},{"raw_affiliation_string":"Mechanistic Biology#R#Fungicides, BASF SE, Speyerer Strasse#R#2, 67117 Limburgerhof, Germany","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5104384142"],"corresponding_institution_ids":["https://openalex.org/I153267046","https://openalex.org/I889804353"],"apc_list":null,"apc_paid":null,"fwci":1.0682,"has_fulltext":false,"cited_by_count":8,"citation_normalized_percentile":{"value":0.7660752,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"54","issue":"9","first_page":"2411","last_page":"2422"},"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/T12023","display_name":"Cholinesterase and Neurodegenerative Diseases","score":0.9940000176429749,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T11882","display_name":"Plant biochemistry and biosynthesis","score":0.9509999752044678,"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/workflow","display_name":"Workflow","score":0.8352874517440796},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.73469078540802},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.7032223343849182},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.5528686046600342},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.5313706398010254},{"id":"https://openalex.org/keywords/domain","display_name":"Domain (mathematical analysis)","score":0.46187686920166016},{"id":"https://openalex.org/keywords/process","display_name":"Process (computing)","score":0.4586276412010193},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.4029724597930908},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.3725656270980835},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.32978177070617676},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.13987654447555542},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.09333905577659607},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.08822330832481384}],"concepts":[{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.8352874517440796},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.73469078540802},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.7032223343849182},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.5528686046600342},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.5313706398010254},{"id":"https://openalex.org/C36503486","wikidata":"https://www.wikidata.org/wiki/Q11235244","display_name":"Domain (mathematical analysis)","level":2,"score":0.46187686920166016},{"id":"https://openalex.org/C98045186","wikidata":"https://www.wikidata.org/wiki/Q205663","display_name":"Process (computing)","level":2,"score":0.4586276412010193},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.4029724597930908},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.3725656270980835},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.32978177070617676},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.13987654447555542},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.09333905577659607},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.08822330832481384},{"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/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008962","descriptor_name":"Models, Theoretical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008962","descriptor_name":"Models, Theoretical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008962","descriptor_name":"Models, Theoretical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci500342q","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500342q","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:25137615","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/25137615","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":54,"referenced_works":["https://openalex.org/W1488837022","https://openalex.org/W1562398969","https://openalex.org/W1570912112","https://openalex.org/W1571439140","https://openalex.org/W1835740130","https://openalex.org/W1971048984","https://openalex.org/W1971572370","https://openalex.org/W1972650408","https://openalex.org/W1975147762","https://openalex.org/W1985699832","https://openalex.org/W1987629972","https://openalex.org/W1988195734","https://openalex.org/W1996851544","https://openalex.org/W2005737523","https://openalex.org/W2010524461","https://openalex.org/W2012089886","https://openalex.org/W2012368010","https://openalex.org/W2016610112","https://openalex.org/W2021211279","https://openalex.org/W2023527995","https://openalex.org/W2033364960","https://openalex.org/W2035837996","https://openalex.org/W2039340637","https://openalex.org/W2042278642","https://openalex.org/W2046596584","https://openalex.org/W2048611698","https://openalex.org/W2052396986","https://openalex.org/W2053303207","https://openalex.org/W2054716083","https://openalex.org/W2055221845","https://openalex.org/W2057069496","https://openalex.org/W2058220696","https://openalex.org/W2070789802","https://openalex.org/W2071128523","https://openalex.org/W2073503722","https://openalex.org/W2079223054","https://openalex.org/W2085278372","https://openalex.org/W2087561184","https://openalex.org/W2087661061","https://openalex.org/W2088970363","https://openalex.org/W2097745317","https://openalex.org/W2099875772","https://openalex.org/W2108843737","https://openalex.org/W2117856769","https://openalex.org/W2119821739","https://openalex.org/W2128245586","https://openalex.org/W2134450203","https://openalex.org/W2169678694","https://openalex.org/W2170973067","https://openalex.org/W2294798173","https://openalex.org/W2322405492","https://openalex.org/W2327551926","https://openalex.org/W2497748342","https://openalex.org/W2911964244"],"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/W1965106906","https://openalex.org/W1186905254"],"abstract_inverted_index":{"Chemical":[0],"structure":[1],"data":[2,23,46,98,126],"and":[3,15,71,91,137,180,187],"corresponding":[4],"measured":[5],"bioactivities":[6],"of":[7,45,53,100,117,153,167],"compounds":[8],"are":[9],"nowadays":[10],"easily":[11,182],"available":[12],"from":[13,24,47,106,127],"public":[14],"commercial":[16],"databases.":[17],"However,":[18],"these":[19],"databases":[20,49,108],"contain":[21],"heterogeneous":[22,123],"different":[25,29],"laboratories":[26],"determined":[27],"under":[28],"protocols":[30],"and,":[31],"in":[32,56,67,124,160],"addition,":[33],"sometimes":[34],"even":[35],"erroneous":[36],"entries.":[37],"In":[38],"this":[39],"study,":[40],"we":[41],"evaluated":[42],"the":[43,51,115],"use":[44],"bioactivity":[48,107],"for":[50,59,85,96],"generation":[52],"high":[54,158],"quality":[55,93],"silico":[57],"models":[58,120],"off-target":[60],"mediated":[61],"toxicity":[62],"as":[63,80,176],"a":[64,177],"decision":[65],"support":[66],"early":[68],"drug":[69],"discovery":[70],"crop-protection":[72],"research.":[73],"We":[74],"chose":[75],"human":[76],"acetylcholinesterase":[77],"(hAChE)":[78],"inhibition":[79],"an":[81,143],"exemplary":[82],"end":[83],"point":[84],"our":[86],"case":[87],"study.":[88],"A":[89],"standardized":[90,170],"thorough":[92],"management":[94],"routine":[95],"input":[97],"consisting":[99],"more":[101],"than":[102],"2,200":[103],"chemical":[104],"entities":[105],"was":[109,135],"established.":[110],"This":[111],"procedure":[112],"finally":[113],"enables":[114],"development":[116],"predictive":[118,165],"QSAR":[119],"based":[121],"on":[122],"vitro":[125],"multiple":[128],"laboratories.":[129],"An":[130],"extended":[131],"applicability":[132],"domain":[133],"approach":[134],"used,":[136],"regression":[138],"results":[139],"were":[140],"refined":[141],"by":[142,150],"error":[144],"estimation":[145],"routine.":[146],"Subsequent":[147],"classification":[148,166],"augmented":[149],"special":[151],"consideration":[152],"borderline":[154],"candidates":[155],"leads":[156],"to":[157,184],"accuracies":[159],"external":[161],"validation":[162],"achieving":[163],"correct":[164],"96%.":[168],"The":[169],"process":[171],"described":[172],"herein":[173],"is":[174],"implemented":[175],"(semi)automated":[178],"workflow":[179],"thus":[181],"transferable":[183],"other":[185],"off-targets":[186],"assay":[188],"readouts.":[189]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2017,"cited_by_count":2},{"year":2015,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}