{"id":"https://openalex.org/W2028974799","doi":"https://doi.org/10.1021/ci400059p","title":"Hit Expansion Approaches Using Multiple Similarity Methods and Virtualized Query Structures","display_name":"Hit Expansion Approaches Using Multiple Similarity Methods and Virtualized Query Structures","publication_year":2013,"publication_date":"2013-04-19","ids":{"openalex":"https://openalex.org/W2028974799","doi":"https://doi.org/10.1021/ci400059p","mag":"2028974799","pmid":"https://pubmed.ncbi.nlm.nih.gov/23600728"},"language":"en","primary_location":{"id":"doi:10.1021/ci400059p","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci400059p","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/A5004560285","display_name":"Andreas Bergner","orcid":"https://orcid.org/0000-0002-5843-4325"},"institutions":[{"id":"https://openalex.org/I1330995197","display_name":"Boehringer Ingelheim (Germany)","ror":"https://ror.org/00q32j219","country_code":"DE","type":"company","lineage":["https://openalex.org/I1330995197"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Andreas Bergner","raw_affiliation_strings":["BioFocus, Chesterford Research\rPark, Saffron Walden, Essex CB10 1XL, United Kingdom","BioFocus, Chesterford Research Park, Saffron Walden, Essex, United Kingdom. andreas.bergner@boehringer-ingelheim.com"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"BioFocus, Chesterford Research\rPark, Saffron Walden, Essex CB10 1XL, United Kingdom","institution_ids":[]},{"raw_affiliation_string":"BioFocus, Chesterford Research Park, Saffron Walden, Essex, United Kingdom. andreas.bergner@boehringer-ingelheim.com","institution_ids":["https://openalex.org/I1330995197"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5047220206","display_name":"Serge P. Parel","orcid":"https://orcid.org/0000-0002-5956-5394"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Serge P. Parel","raw_affiliation_strings":["BioFocus, Chesterford Research\rPark, Saffron Walden, Essex CB10 1XL, United Kingdom","BioFocus, Chesterford Research#R#Park, Saffron Walden, Essex CB10 1XL, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"BioFocus, Chesterford Research\rPark, Saffron Walden, Essex CB10 1XL, United Kingdom","institution_ids":[]},{"raw_affiliation_string":"BioFocus, Chesterford Research#R#Park, Saffron Walden, Essex CB10 1XL, United Kingdom","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5004560285"],"corresponding_institution_ids":["https://openalex.org/I1330995197"],"apc_list":null,"apc_paid":null,"fwci":2.2349,"has_fulltext":false,"cited_by_count":17,"citation_normalized_percentile":{"value":0.8779252,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"53","issue":"5","first_page":"1057","last_page":"1066"},"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/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.9889000058174133,"subfield":{"id":"https://openalex.org/subfields/3004","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9861000180244446,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7955220937728882},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.7271171808242798},{"id":"https://openalex.org/keywords/pharmacophore","display_name":"Pharmacophore","score":0.6291542053222656},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.6031733155250549},{"id":"https://openalex.org/keywords/nearest-neighbor-search","display_name":"Nearest neighbor search","score":0.5348241329193115},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.511938214302063},{"id":"https://openalex.org/keywords/reliability","display_name":"Reliability (semiconductor)","score":0.46257737278938293},{"id":"https://openalex.org/keywords/chemical-similarity","display_name":"Chemical similarity","score":0.4469807744026184},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.44235560297966003},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.31085389852523804},{"id":"https://openalex.org/keywords/structural-similarity","display_name":"Structural similarity","score":0.24990874528884888},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.21847492456436157},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.12760448455810547}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7955220937728882},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.7271171808242798},{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.6291542053222656},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.6031733155250549},{"id":"https://openalex.org/C116738811","wikidata":"https://www.wikidata.org/wiki/Q608751","display_name":"Nearest neighbor search","level":2,"score":0.5348241329193115},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.511938214302063},{"id":"https://openalex.org/C43214815","wikidata":"https://www.wikidata.org/wiki/Q7310987","display_name":"Reliability (semiconductor)","level":3,"score":0.46257737278938293},{"id":"https://openalex.org/C24259465","wikidata":"https://www.wikidata.org/wiki/Q2272153","display_name":"Chemical similarity","level":3,"score":0.4469807744026184},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.44235560297966003},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.31085389852523804},{"id":"https://openalex.org/C139489369","wikidata":"https://www.wikidata.org/wiki/Q770846","display_name":"Structural similarity","level":2,"score":0.24990874528884888},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.21847492456436157},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.12760448455810547},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C163258240","wikidata":"https://www.wikidata.org/wiki/Q25342","display_name":"Power (physics)","level":2,"score":0.0},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","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":"D011495","descriptor_name":"Histone-Lysine N-Methyltransferase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011495","descriptor_name":"Histone-Lysine N-Methyltransferase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011495","descriptor_name":"Histone-Lysine N-Methyltransferase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D044127","descriptor_name":"Epigenesis, Genetic","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D044127","descriptor_name":"Epigenesis, Genetic","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D044127","descriptor_name":"Epigenesis, Genetic","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D056466","descriptor_name":"Histone Demethylases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D056466","descriptor_name":"Histone Demethylases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D056466","descriptor_name":"Histone Demethylases","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D062313","descriptor_name":"Databases, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062313","descriptor_name":"Databases, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062313","descriptor_name":"Databases, Pharmaceutical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci400059p","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci400059p","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:23600728","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/23600728","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":66,"referenced_works":["https://openalex.org/W1462940822","https://openalex.org/W1595350250","https://openalex.org/W1605923270","https://openalex.org/W1965721706","https://openalex.org/W1967026937","https://openalex.org/W1971313605","https://openalex.org/W1978116785","https://openalex.org/W1983597949","https://openalex.org/W1988037271","https://openalex.org/W1988909822","https://openalex.org/W1989337891","https://openalex.org/W1990451437","https://openalex.org/W1992095612","https://openalex.org/W1993421185","https://openalex.org/W1998848097","https://openalex.org/W1999360250","https://openalex.org/W2000541041","https://openalex.org/W2001054421","https://openalex.org/W2002178429","https://openalex.org/W2008732224","https://openalex.org/W2009051501","https://openalex.org/W2015461838","https://openalex.org/W2021083597","https://openalex.org/W2022625706","https://openalex.org/W2023550615","https://openalex.org/W2028816469","https://openalex.org/W2031441006","https://openalex.org/W2037167896","https://openalex.org/W2039350725","https://openalex.org/W2039472955","https://openalex.org/W2039709045","https://openalex.org/W2039831563","https://openalex.org/W2042007894","https://openalex.org/W2042371598","https://openalex.org/W2046588282","https://openalex.org/W2047189301","https://openalex.org/W2049478234","https://openalex.org/W2058397078","https://openalex.org/W2059238819","https://openalex.org/W2060153789","https://openalex.org/W2060531713","https://openalex.org/W2062458432","https://openalex.org/W2068212402","https://openalex.org/W2069277105","https://openalex.org/W2070505319","https://openalex.org/W2077703786","https://openalex.org/W2078720141","https://openalex.org/W2085809352","https://openalex.org/W2087147641","https://openalex.org/W2091515885","https://openalex.org/W2095178327","https://openalex.org/W2096541451","https://openalex.org/W2108426257","https://openalex.org/W2109980079","https://openalex.org/W2125253492","https://openalex.org/W2132802776","https://openalex.org/W2142602210","https://openalex.org/W2143456020","https://openalex.org/W2146638661","https://openalex.org/W2152179597","https://openalex.org/W2155741020","https://openalex.org/W2167115266","https://openalex.org/W2200017991","https://openalex.org/W2299973047","https://openalex.org/W2318311899","https://openalex.org/W2323414169"],"related_works":["https://openalex.org/W2000397010","https://openalex.org/W2115078847","https://openalex.org/W2062768126","https://openalex.org/W2969563261","https://openalex.org/W2061401330","https://openalex.org/W2055137136","https://openalex.org/W3041915240","https://openalex.org/W2077097504","https://openalex.org/W2586171341","https://openalex.org/W2167386965"],"abstract_inverted_index":{"Ligand-based":[0],"virtual":[1,42],"screening":[2,43,101],"and":[3,68,81,120,131],"computational":[4],"hit":[5,97,122],"expansion":[6,98],"methods":[7,36,107],"undoubtedly":[8],"facilitate":[9],"the":[10,29,38,50,106,127],"finding":[11,123],"of":[12,21,32,40,52,105],"novel":[13],"active":[14,22],"chemical":[15],"entities,":[16],"utilizing":[17],"already":[18],"existing":[19],"knowledge":[20],"compounds.":[23],"It":[24],"has":[25],"been":[26],"demonstrated":[27,109],"that":[28,75],"parallel":[30],"execution":[31],"complementary":[33],"similarity":[34,71,89],"search":[35,63,90],"enhances":[37],"performance":[39],"such":[41,65],"campaigns.":[44,102],"In":[45],"this":[46],"article,":[47],"we":[48],"examine":[49],"use":[51],"virtualized":[53],"template":[54,76],"(query,":[55],"seed)":[56],"structures":[57],"as":[58,66],"an":[59],"extension":[60],"to":[61],"common":[62],"methods,":[64,84],"fingerprint":[67],"pharmacophore":[69],"graph-based":[70],"searches.":[72],"We":[73],"demonstrate":[74],"virtualization":[77],"by":[78,110],"bioisosteric":[79],"enumeration":[80],"other":[82],"rule-based":[83],"in":[85],"combination":[86],"with":[87],"standard":[88],"techniques,":[91],"represents":[92],"a":[93],"powerful":[94],"approach":[95],"for":[96],"following":[99],"high-throughput":[100],"The":[103],"reliability":[104],"is":[108],"four":[111],"different":[112,117],"test":[113],"data":[114],"sets":[115],"representing":[116],"target":[118],"classes":[119],"two":[121],"case":[124],"studies":[125],"on":[126],"epigenetic":[128],"targets":[129],"G9a":[130],"LSD1.":[132]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":4},{"year":2015,"cited_by_count":1},{"year":2013,"cited_by_count":1}],"updated_date":"2026-06-26T08:34:08.712188","created_date":"2025-10-10T00:00:00"}