{"id":"https://openalex.org/W2071541305","doi":"https://doi.org/10.1021/ci500150t","title":"Blocked Inverted Indices for Exact Clustering of Large Chemical Spaces","display_name":"Blocked Inverted Indices for Exact Clustering of Large Chemical Spaces","publication_year":2014,"publication_date":"2014-08-19","ids":{"openalex":"https://openalex.org/W2071541305","doi":"https://doi.org/10.1021/ci500150t","mag":"2071541305","pmid":"https://pubmed.ncbi.nlm.nih.gov/25136755"},"language":"en","primary_location":{"id":"doi:10.1021/ci500150t","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500150t","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/A5082172915","display_name":"Philipp Thiel","orcid":"https://orcid.org/0000-0001-9498-1214"},"institutions":[{"id":"https://openalex.org/I8087733","display_name":"University of T\u00fcbingen","ror":"https://ror.org/03a1kwz48","country_code":"DE","type":"education","lineage":["https://openalex.org/I8087733"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Philipp Thiel","raw_affiliation_strings":["Applied\rBioinformatics, Center for Bioinformatics, Quantitative Biology Center\rand Dept. of Computer Science, University of T\u00fcbingen, Sand\r14, 72076 T\u00fcbingen, Germany"],"affiliations":[{"raw_affiliation_string":"Applied\rBioinformatics, Center for Bioinformatics, Quantitative Biology Center\rand Dept. of Computer Science, University of T\u00fcbingen, Sand\r14, 72076 T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I8087733"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001629429","display_name":"Lisa Sach-Peltason","orcid":"https://orcid.org/0000-0003-4425-2958"},"institutions":[{"id":"https://openalex.org/I118019719","display_name":"Roche (Switzerland)","ror":"https://ror.org/00by1q217","country_code":"CH","type":"company","lineage":["https://openalex.org/I118019719"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Lisa Sach-Peltason","raw_affiliation_strings":["Pharma Research & Early Development Informatics, Data Science, F. Hoffmann-La Roche AG, Grenzacherstr. 124, CH-4070 Basel, Switzerland"],"affiliations":[{"raw_affiliation_string":"Pharma Research & Early Development Informatics, Data Science, F. Hoffmann-La Roche AG, Grenzacherstr. 124, CH-4070 Basel, Switzerland","institution_ids":["https://openalex.org/I118019719"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012574716","display_name":"Christian Ottmann","orcid":"https://orcid.org/0000-0001-7315-0315"},"institutions":[{"id":"https://openalex.org/I83019370","display_name":"Eindhoven University of Technology","ror":"https://ror.org/02c2kyt77","country_code":"NL","type":"education","lineage":["https://openalex.org/I83019370"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Christian Ottmann","raw_affiliation_strings":["Laboratory\rof Chemical Biology and Institute of Complex Molecular Systems, Department\rof Biomedical Engineering, Technische Universiteit Eindhoven, Den Dolech 2, 5612 AZ Eindhoven, The Netherlands","Laboratory#R#of Chemical Biology and Institute of Complex Molecular Systems, Department#R#of Biomedical Engineering, Technische Universiteit Eindhoven, Den Dolech 2, 5612 AZ Eindhoven, The Netherlands"],"affiliations":[{"raw_affiliation_string":"Laboratory\rof Chemical Biology and Institute of Complex Molecular Systems, Department\rof Biomedical Engineering, Technische Universiteit Eindhoven, Den Dolech 2, 5612 AZ Eindhoven, The Netherlands","institution_ids":["https://openalex.org/I83019370"]},{"raw_affiliation_string":"Laboratory#R#of Chemical Biology and Institute of Complex Molecular Systems, Department#R#of Biomedical Engineering, Technische Universiteit Eindhoven, Den Dolech 2, 5612 AZ Eindhoven, The Netherlands","institution_ids":["https://openalex.org/I83019370"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5053621010","display_name":"Oliver Kohlbacher","orcid":"https://orcid.org/0000-0003-1739-4598"},"institutions":[{"id":"https://openalex.org/I8087733","display_name":"University of T\u00fcbingen","ror":"https://ror.org/03a1kwz48","country_code":"DE","type":"education","lineage":["https://openalex.org/I8087733"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Oliver Kohlbacher","raw_affiliation_strings":["Applied\rBioinformatics, Center for Bioinformatics, Quantitative Biology Center\rand Dept. of Computer Science, University of T\u00fcbingen, Sand\r14, 72076 T\u00fcbingen, Germany"],"affiliations":[{"raw_affiliation_string":"Applied\rBioinformatics, Center for Bioinformatics, Quantitative Biology Center\rand Dept. of Computer Science, University of T\u00fcbingen, Sand\r14, 72076 T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I8087733"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5082172915"],"corresponding_institution_ids":["https://openalex.org/I8087733"],"apc_list":null,"apc_paid":null,"fwci":1.4623,"has_fulltext":false,"cited_by_count":13,"citation_normalized_percentile":{"value":0.82702203,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"54","issue":"9","first_page":"2395","last_page":"2401"},"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/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9965000152587891,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9933000206947327,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/cluster-analysis","display_name":"Cluster analysis","score":0.8475604057312012},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7622023820877075},{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.7236553430557251},{"id":"https://openalex.org/keywords/speedup","display_name":"Speedup","score":0.6379403471946716},{"id":"https://openalex.org/keywords/pairwise-comparison","display_name":"Pairwise comparison","score":0.6239760518074036},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.5420201420783997},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5014243125915527},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.4437859058380127},{"id":"https://openalex.org/keywords/multi-core-processor","display_name":"Multi-core processor","score":0.4364496171474457},{"id":"https://openalex.org/keywords/correlation-clustering","display_name":"Correlation clustering","score":0.42716801166534424},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.3722693920135498},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.3669370412826538},{"id":"https://openalex.org/keywords/parallel-computing","display_name":"Parallel computing","score":0.34861549735069275},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.20477482676506042},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.089881032705307}],"concepts":[{"id":"https://openalex.org/C73555534","wikidata":"https://www.wikidata.org/wiki/Q622825","display_name":"Cluster analysis","level":2,"score":0.8475604057312012},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7622023820877075},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.7236553430557251},{"id":"https://openalex.org/C68339613","wikidata":"https://www.wikidata.org/wiki/Q1549489","display_name":"Speedup","level":2,"score":0.6379403471946716},{"id":"https://openalex.org/C184898388","wikidata":"https://www.wikidata.org/wiki/Q1435712","display_name":"Pairwise comparison","level":2,"score":0.6239760518074036},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.5420201420783997},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5014243125915527},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.4437859058380127},{"id":"https://openalex.org/C78766204","wikidata":"https://www.wikidata.org/wiki/Q555032","display_name":"Multi-core processor","level":2,"score":0.4364496171474457},{"id":"https://openalex.org/C94641424","wikidata":"https://www.wikidata.org/wiki/Q5172845","display_name":"Correlation clustering","level":3,"score":0.42716801166534424},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3722693920135498},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.3669370412826538},{"id":"https://openalex.org/C173608175","wikidata":"https://www.wikidata.org/wiki/Q232661","display_name":"Parallel computing","level":1,"score":0.34861549735069275},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.20477482676506042},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.089881032705307},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","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},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"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":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013269","descriptor_name":"Stochastic Processes","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013269","descriptor_name":"Stochastic Processes","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013269","descriptor_name":"Stochastic Processes","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016000","descriptor_name":"Cluster Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016000","descriptor_name":"Cluster Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016000","descriptor_name":"Cluster Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":6,"locations":[{"id":"doi:10.1021/ci500150t","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci500150t","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:25136755","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/25136755","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},{"id":"pmh:oai:pure.tue.nl:openaire_cris_publications/59e1967d-b9c8-465e-a077-a0ff1fba1cff","is_oa":false,"landing_page_url":"https://research.tue.nl/en/publications/59e1967d-b9c8-465e-a077-a0ff1fba1cff","pdf_url":null,"source":{"id":"https://openalex.org/S4406922641","display_name":"TU/e Research Portal","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Thiel, P, Sach-Peltason, L, Ottmann, C & Kohlbacher, O 2014, 'Blocked inverted indices for exact clustering of large chemical spaces', Journal of Chemical Information and Modeling, vol. 54, no. 9, pp. 2395-2401. https://doi.org/10.1021/ci500150t","raw_type":"info:eu-repo/semantics/publishedVersion"},{"id":"pmh:781053","is_oa":false,"landing_page_url":"http://library.tue.nl/csp/dare/LinkToRepository.csp?recordnumber=781053","pdf_url":null,"source":{"id":"https://openalex.org/S4406923046","display_name":"TU/e Research Portal (Eindhoven University of Technology)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"ISSN:1549-9596","raw_type":"Article / Letter to the editor"},{"id":"pmh:oai:library.tue.nl:781053","is_oa":false,"landing_page_url":"http://repository.tue.nl/781053","pdf_url":null,"source":{"id":"https://openalex.org/S4406923046","display_name":"TU/e Research Portal (Eindhoven University of Technology)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"ISSN:1549-9596","raw_type":"Article / Letter to the editor"},{"id":"pmh:tue:oai:pure.tue.nl:publications/59e1967d-b9c8-465e-a077-a0ff1fba1cff","is_oa":false,"landing_page_url":"https://research.tue.nl/nl/publications/59e1967d-b9c8-465e-a077-a0ff1fba1cff","pdf_url":null,"source":{"id":"https://openalex.org/S4306401843","display_name":"Data Archiving and Networked Services (DANS)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1322597698","host_organization_name":"Royal Netherlands Academy of Arts and Sciences","host_organization_lineage":["https://openalex.org/I1322597698"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Information and Modeling, 54(9), 2395 - 2401. American Chemical Society","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Industry, innovation and infrastructure","score":0.49000000953674316,"id":"https://metadata.un.org/sdg/9"}],"awards":[{"id":"https://openalex.org/G8335372933","display_name":null,"funder_award_id":"OT 414/1-2","funder_id":"https://openalex.org/F4320320879","funder_display_name":"Deutsche Forschungsgemeinschaft"}],"funders":[{"id":"https://openalex.org/F4320306257","display_name":"Boehringer Ingelheim","ror":"https://ror.org/05kffp613"},{"id":"https://openalex.org/F4320307770","display_name":"AstraZeneca","ror":"https://ror.org/04r9x1a08"},{"id":"https://openalex.org/F4320320303","display_name":"Bayer HealthCare","ror":"https://ror.org/04hmn8g73"},{"id":"https://openalex.org/F4320320879","display_name":"Deutsche Forschungsgemeinschaft","ror":"https://ror.org/018mejw64"},{"id":"https://openalex.org/F4320322434","display_name":"Max-Planck-Gesellschaft","ror":"https://ror.org/01hhn8329"},{"id":"https://openalex.org/F4320332735","display_name":"Bayer CropScience","ror":"https://ror.org/04hmn8g73"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":27,"referenced_works":["https://openalex.org/W1489608363","https://openalex.org/W1531524766","https://openalex.org/W1983332050","https://openalex.org/W1983610905","https://openalex.org/W1988037271","https://openalex.org/W2003483025","https://openalex.org/W2005008560","https://openalex.org/W2008381136","https://openalex.org/W2008999889","https://openalex.org/W2027482274","https://openalex.org/W2049224142","https://openalex.org/W2050081695","https://openalex.org/W2057649987","https://openalex.org/W2058033857","https://openalex.org/W2060097376","https://openalex.org/W2085809352","https://openalex.org/W2087134511","https://openalex.org/W2089923519","https://openalex.org/W2114687365","https://openalex.org/W2119894792","https://openalex.org/W2138662031","https://openalex.org/W2141807666","https://openalex.org/W2147561069","https://openalex.org/W2153606085","https://openalex.org/W2177658341","https://openalex.org/W2745750801","https://openalex.org/W2995395573"],"related_works":["https://openalex.org/W2058965144","https://openalex.org/W2164382479","https://openalex.org/W1573015311","https://openalex.org/W2889938001","https://openalex.org/W4386509167","https://openalex.org/W3165034028","https://openalex.org/W1570419641","https://openalex.org/W2146343568","https://openalex.org/W98480971","https://openalex.org/W3012895752"],"abstract_inverted_index":{"The":[0,98],"calculation":[1,20,67],"of":[2,11,21,25,42,48,68,75,95,118,137,139,171],"pairwise":[3,70],"compound":[4,22,44],"similarities":[5,23,71],"based":[6],"on":[7,72,145,164,180],"fingerprints":[8,74],"is":[9,51],"one":[10],"the":[12,26,39,66,96,172],"fundamental":[13],"tasks":[14],"in":[15,141],"chemoinformatics.":[16],"Methods":[17],"for":[18,29,65],"efficient":[19],"are":[24],"utmost":[27],"importance":[28],"various":[30],"applications":[31],"like":[32],"similarity":[33,160],"searching":[34],"or":[35],"library":[36],"clustering.":[37,97],"With":[38],"increasing":[40],"size":[41],"public":[43],"databases,":[45],"exact":[46],"clustering":[47,125,170],"these":[49],"databases":[50],"desirable,":[52],"but":[53],"often":[54],"computationally":[55],"prohibitively":[56],"expensive.":[57],"We":[58],"present":[59],"an":[60,115],"optimized":[61],"inverted":[62],"index":[63],"algorithm":[64,99],"all":[69],"2D":[73],"a":[76,92,123,142,165,185],"given":[77],"data":[78],"set.":[79],"In":[80],"contrast":[81],"to":[82,103,131],"other":[83],"algorithms,":[84],"it":[85],"neither":[86],"requires":[87],"GPU":[88],"computing":[89],"nor":[90],"yields":[91],"stochastic":[93],"approximation":[94],"has":[100,128],"been":[101,129],"designed":[102,130],"work":[104],"well":[105],"with":[106],"multicore":[107,182],"architectures":[108],"and":[109],"shows":[110],"excellent":[111],"parallel":[112],"speedup.":[113],"As":[114],"application":[116],"example":[117],"this":[119],"algorithm,":[120],"we":[121],"implemented":[122],"deterministic":[124],"application,":[126],"which":[127],"decompose":[132],"virtual":[133],"libraries":[134],"comprising":[135],"tens":[136],"millions":[138],"compounds":[140],"short":[143],"time":[144],"current":[146],"hardware.":[147],"Our":[148],"results":[149],"show":[150],"that":[151],"our":[152],"implementation":[153],"achieves":[154],"more":[155],"than":[156],"400":[157],"million":[158],"Tanimoto":[159],"calculations":[161],"per":[162],"second":[163],"common":[166],"desktop":[167],"CPU.":[168],"Deterministic":[169],"available":[173],"chemical":[174],"space":[175],"thus":[176],"can":[177],"be":[178],"done":[179],"modern":[181],"machines":[183],"within":[184],"few":[186],"days.":[187]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":5},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":2}],"updated_date":"2026-04-04T16:13:02.066488","created_date":"2025-10-10T00:00:00"}