{"id":"https://openalex.org/W2945996271","doi":"https://doi.org/10.1021/acs.jcim.9b00249","title":"Comparing Molecular Patterns Using the Example of SMARTS: Applications and Filter Collection Analysis","display_name":"Comparing Molecular Patterns Using the Example of SMARTS: Applications and Filter Collection Analysis","publication_year":2019,"publication_date":"2019-05-24","ids":{"openalex":"https://openalex.org/W2945996271","doi":"https://doi.org/10.1021/acs.jcim.9b00249","mag":"2945996271","pmid":"https://pubmed.ncbi.nlm.nih.gov/31125225"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.9b00249","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b00249","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/A5018715492","display_name":"Emanuel S. R. Ehmki","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Emanuel S. R. Ehmki","raw_affiliation_strings":["ZBH - Center for Bioinformatics, Bundesstra\u00dfe 43, 20146 Hamburg, Germany"],"raw_orcid":"https://orcid.org/0000-0003-0457-4856","affiliations":[{"raw_affiliation_string":"ZBH - Center for Bioinformatics, Bundesstra\u00dfe 43, 20146 Hamburg, Germany","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084532803","display_name":"Robert Schmidt","orcid":"https://orcid.org/0000-0002-7089-4842"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Robert Schmidt","raw_affiliation_strings":["ZBH - Center for Bioinformatics, Bundesstra\u00dfe 43, 20146 Hamburg, Germany"],"raw_orcid":"https://orcid.org/0000-0002-7089-4842","affiliations":[{"raw_affiliation_string":"ZBH - Center for Bioinformatics, Bundesstra\u00dfe 43, 20146 Hamburg, Germany","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5042348267","display_name":"Farina Ohm","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Farina Ohm","raw_affiliation_strings":["ZBH - Center for Bioinformatics, Bundesstra\u00dfe 43, 20146 Hamburg, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"ZBH - Center for Bioinformatics, Bundesstra\u00dfe 43, 20146 Hamburg, Germany","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5083205378","display_name":"Matthias Rarey","orcid":"https://orcid.org/0000-0002-9553-6531"},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Matthias Rarey","raw_affiliation_strings":["ZBH - Center for Bioinformatics, Bundesstra\u00dfe 43, 20146 Hamburg, Germany"],"raw_orcid":"https://orcid.org/0000-0002-9553-6531","affiliations":[{"raw_affiliation_string":"ZBH - Center for Bioinformatics, Bundesstra\u00dfe 43, 20146 Hamburg, Germany","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5083205378"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":2.2239,"has_fulltext":false,"cited_by_count":24,"citation_normalized_percentile":{"value":0.88928796,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"59","issue":"6","first_page":"2572","last_page":"2586"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9984999895095825,"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":0.9984999895095825,"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9761999845504761,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T13083","display_name":"Advanced Text Analysis Techniques","score":0.9390000104904175,"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/filter","display_name":"Filter (signal processing)","score":0.8022993803024292},{"id":"https://openalex.org/keywords/consistency","display_name":"Consistency (knowledge bases)","score":0.7001371383666992},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.6909970641136169},{"id":"https://openalex.org/keywords/context","display_name":"Context (archaeology)","score":0.6816640496253967},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.6514124870300293},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6445327997207642},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.5744402408599854},{"id":"https://openalex.org/keywords/focus","display_name":"Focus (optics)","score":0.528749406337738},{"id":"https://openalex.org/keywords/relation","display_name":"Relation (database)","score":0.5116777420043945},{"id":"https://openalex.org/keywords/identity","display_name":"Identity (music)","score":0.4610646665096283},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.3859214782714844},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.33549606800079346},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3066580295562744},{"id":"https://openalex.org/keywords/image","display_name":"Image (mathematics)","score":0.06707435846328735},{"id":"https://openalex.org/keywords/computer-vision","display_name":"Computer vision","score":0.062241941690444946},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.06051543354988098}],"concepts":[{"id":"https://openalex.org/C106131492","wikidata":"https://www.wikidata.org/wiki/Q3072260","display_name":"Filter (signal processing)","level":2,"score":0.8022993803024292},{"id":"https://openalex.org/C2776436953","wikidata":"https://www.wikidata.org/wiki/Q5163215","display_name":"Consistency (knowledge bases)","level":2,"score":0.7001371383666992},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.6909970641136169},{"id":"https://openalex.org/C2779343474","wikidata":"https://www.wikidata.org/wiki/Q3109175","display_name":"Context (archaeology)","level":2,"score":0.6816640496253967},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.6514124870300293},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6445327997207642},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.5744402408599854},{"id":"https://openalex.org/C192209626","wikidata":"https://www.wikidata.org/wiki/Q190909","display_name":"Focus (optics)","level":2,"score":0.528749406337738},{"id":"https://openalex.org/C25343380","wikidata":"https://www.wikidata.org/wiki/Q277521","display_name":"Relation (database)","level":2,"score":0.5116777420043945},{"id":"https://openalex.org/C2778355321","wikidata":"https://www.wikidata.org/wiki/Q17079427","display_name":"Identity (music)","level":2,"score":0.4610646665096283},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3859214782714844},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.33549606800079346},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3066580295562744},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.06707435846328735},{"id":"https://openalex.org/C31972630","wikidata":"https://www.wikidata.org/wiki/Q844240","display_name":"Computer vision","level":1,"score":0.062241941690444946},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.06051543354988098},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0},{"id":"https://openalex.org/C24890656","wikidata":"https://www.wikidata.org/wiki/Q82811","display_name":"Acoustics","level":1,"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/C120665830","wikidata":"https://www.wikidata.org/wiki/Q14620","display_name":"Optics","level":1,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"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":"D010363","descriptor_name":"Pattern Recognition, Automated","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D010363","descriptor_name":"Pattern Recognition, Automated","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D010363","descriptor_name":"Pattern Recognition, Automated","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D011809","descriptor_name":"Quinones","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011809","descriptor_name":"Quinones","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011809","descriptor_name":"Quinones","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.9b00249","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b00249","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:31125225","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/31125225","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":28,"referenced_works":["https://openalex.org/W1974254541","https://openalex.org/W1975147762","https://openalex.org/W1975743735","https://openalex.org/W1982597534","https://openalex.org/W1988037271","https://openalex.org/W1990399577","https://openalex.org/W1999820454","https://openalex.org/W2010099233","https://openalex.org/W2013632086","https://openalex.org/W2043509228","https://openalex.org/W2043572875","https://openalex.org/W2045873232","https://openalex.org/W2069126953","https://openalex.org/W2085587362","https://openalex.org/W2088390434","https://openalex.org/W2091223968","https://openalex.org/W2096541451","https://openalex.org/W2100333708","https://openalex.org/W2104722869","https://openalex.org/W2113364934","https://openalex.org/W2166507757","https://openalex.org/W2205755822","https://openalex.org/W2294213638","https://openalex.org/W2558999090","https://openalex.org/W2583768544","https://openalex.org/W2586253560","https://openalex.org/W2944975820","https://openalex.org/W2951811035"],"related_works":["https://openalex.org/W4234874385","https://openalex.org/W2323648130","https://openalex.org/W2157140558","https://openalex.org/W2378782423","https://openalex.org/W2388988621","https://openalex.org/W2357797405","https://openalex.org/W2366623913","https://openalex.org/W2374905595","https://openalex.org/W2516693588","https://openalex.org/W2116112408"],"abstract_inverted_index":{"In":[0,97],"a":[1,32,104,125],"recent":[2],"work,":[3],"an":[4,39],"algorithm":[5],"to":[6,23,43,127,140],"compare":[7],"chemical":[8],"patterns,":[9],"written":[10],"for":[11,55,120],"example":[12],"in":[13,51,64,75],"SMARTS,":[14],"was":[15],"presented.":[16],"This":[17],"algorithm,":[18],"called":[19],"SMARTScompare,":[20],"is":[21,73,107],"able":[22],"assess":[24],"the":[25,52,62,68,76],"identity,":[26],"subset":[27],"relation,":[28],"and":[29,122,143],"similarity":[30,77],"of":[31,34,41],"pair":[33],"patterns.":[35,130],"Here":[36],"we":[37,79,116,123],"used":[38],"implementation":[40],"SMARTScompare":[42,131],"analyze":[44],"SMARTS":[45],"filter":[46,69,88,105,146],"sets":[47,70],"that":[48,61,103],"were":[49,71],"published":[50],"context":[53],"of,":[54],"example,":[56],"high-throughput":[57],"screening.":[58],"We":[59],"found":[60],"difference":[63],"intentions":[65],"with":[66,133,137],"which":[67,84],"designed":[72],"mirrored":[74],"values":[78],"calculated.":[80],"The":[81],"analysis":[82],"revealed":[83],"patterns":[85],"from":[86,94],"one":[87,98],"set":[89,106],"are":[90],"covered":[91,112],"by":[92,113],"filters":[93],"another":[95],"set.":[96],"case":[99],"it":[100],"became":[101],"obvious":[102],"more":[108],"or":[109],"less":[110],"completely":[111],"another.":[114],"Furthermore,":[115],"analyzed":[117],"pattern":[118],"hierarchies":[119],"consistency,":[121],"propose":[124],"method":[126],"remove":[128],"redundant":[129],"together":[132],"SMARTScompareView":[134],"equips":[135],"users":[136],"powerful":[138],"methods":[139],"visualize,":[141],"compare,":[142],"focus":[144],"their":[145],"sets.":[147]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":1}],"updated_date":"2026-06-01T08:46:32.239190","created_date":"2025-10-10T00:00:00"}
