{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,5]],"date-time":"2026-06-05T02:00:05Z","timestamp":1780624805186,"version":"3.54.1"},"reference-count":78,"publisher":"American Chemical Society (ACS)","issue":"9","license":[{"start":{"date-parts":[[2021,7,27]],"date-time":"2021-07-27T00:00:00Z","timestamp":1627344000000},"content-version":"unspecified","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/100000153","name":"Division of Biological Infrastructure","doi-asserted-by":"publisher","award":["0953881"],"award-info":[{"award-number":["0953881"]}],"id":[{"id":"10.13039\/100000153","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001700","name":"Ministry of Education, Culture, Sports, Science and Technology","doi-asserted-by":"publisher","award":["17H06411"],"award-info":[{"award-number":["17H06411"]}],"id":[{"id":"10.13039\/501100001700","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001700","name":"Ministry of Education, Culture, Sports, Science and Technology","doi-asserted-by":"publisher","award":["18H05503"],"award-info":[{"award-number":["18H05503"]}],"id":[{"id":"10.13039\/501100001700","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000051","name":"National Human Genome Research Institute","doi-asserted-by":"publisher","award":["R01HG005084"],"award-info":[{"award-number":["R01HG005084"]}],"id":[{"id":"10.13039\/100000051","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100006264","name":"RIKEN","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100006264","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001691","name":"Japan Society for the Promotion of Science","doi-asserted-by":"publisher","award":["15H04483"],"award-info":[{"award-number":["15H04483"]}],"id":[{"id":"10.13039\/501100001691","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001691","name":"Japan Society for the Promotion of Science","doi-asserted-by":"publisher","award":["19H05640"],"award-info":[{"award-number":["19H05640"]}],"id":[{"id":"10.13039\/501100001691","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100007249","name":"University of Minnesota","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100007249","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000057","name":"National Institute of General Medical Sciences","doi-asserted-by":"publisher","award":["R01GM104975"],"award-info":[{"award-number":["R01GM104975"]}],"id":[{"id":"10.13039\/100000057","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100007631","name":"Canadian Institute for Advanced Research","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100007631","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["00039202"],"award-info":[{"award-number":["00039202"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2021,9,27]]},"DOI":"10.1021\/acs.jcim.0c00993","type":"journal-article","created":{"date-parts":[[2021,7,28]],"date-time":"2021-07-28T07:01:30Z","timestamp":1627455690000},"page":"4156-4172","source":"Crossref","is-referenced-by-count":36,"title":["Improving Measures of Chemical Structural Similarity Using Machine Learning on Chemical\u2013Genetic Interactions"],"prefix":"10.1021","volume":"61","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-5905-5650","authenticated-orcid":true,"given":"Hamid","family":"Safizadeh","sequence":"first","affiliation":[{"name":"Department of Electrical and Computer Engineering, University of Minnesota-Twin Cities, Minneapolis, Minnesota 55455, United States"},{"name":"Department of Computer Science and Engineering, University of Minnesota-Twin Cities, Minneapolis, Minnesota 55455, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Scott W.","family":"Simpkins","sequence":"additional","affiliation":[{"name":"Bioinformatics and Computational Biology Graduate Program, University\u202fof Minnesota-Twin Cities, Minneapolis, Minnesota 55455, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Justin","family":"Nelson","sequence":"additional","affiliation":[{"name":"Bioinformatics and Computational Biology Graduate Program, University\u202fof Minnesota-Twin Cities, Minneapolis, Minnesota 55455, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sheena C.","family":"Li","sequence":"additional","affiliation":[{"name":"The Donnelly Centre, University of Toronto, Toronto, Ontario M5S 3E1, Canada"},{"name":"RIKEN Center for Sustainable Resource Science (CSRS), Wako, Saitama 351-0198, Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jeff S.","family":"Piotrowski","sequence":"additional","affiliation":[{"name":"RIKEN Center for Sustainable Resource Science (CSRS), Wako, Saitama 351-0198, Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mami","family":"Yoshimura","sequence":"additional","affiliation":[{"name":"RIKEN Center for Sustainable Resource Science (CSRS), Wako, Saitama 351-0198, Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yoko","family":"Yashiroda","sequence":"additional","affiliation":[{"name":"RIKEN Center for Sustainable Resource Science (CSRS), Wako, Saitama 351-0198, Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hiroyuki","family":"Hirano","sequence":"additional","affiliation":[{"name":"RIKEN Center for Sustainable Resource Science (CSRS), Wako, Saitama 351-0198, Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3606-4925","authenticated-orcid":true,"given":"Hiroyuki","family":"Osada","sequence":"additional","affiliation":[{"name":"RIKEN Center for Sustainable Resource Science (CSRS), Wako, Saitama 351-0198, Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Minoru","family":"Yoshida","sequence":"additional","affiliation":[{"name":"RIKEN Center for Sustainable Resource Science (CSRS), Wako, Saitama 351-0198, Japan"},{"name":"Department of Biotechnology and Collaborative Research Institute for Innovative Microbiology, The University of Tokyo, Bunkyo City, Tokyo 113-8654, Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Charles","family":"Boone","sequence":"additional","affiliation":[{"name":"The Donnelly Centre, University of Toronto, Toronto, Ontario M5S 3E1, Canada"},{"name":"Department of Molecular Genetics, University of Toronto, Toronto, Ontario M5S 3E1, Canada"},{"name":"RIKEN Center for Sustainable Resource Science (CSRS), Wako, Saitama 351-0198, Japan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chad L.","family":"Myers","sequence":"additional","affiliation":[{"name":"Department of Computer Science and Engineering, University of Minnesota-Twin Cities, Minneapolis, Minnesota 55455, United States"},{"name":"Bioinformatics and Computational Biology Graduate Program, University\u202fof Minnesota-Twin Cities, Minneapolis, Minnesota 55455, United States"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2021,7,28]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1038\/nrd3681"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1038\/nrd2961"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1016\/j.jhealeco.2016.01.012"},{"key":"ref4\/cit4","volume-title":"Concepts and Applications of Molecular Similarity","author":"Johnson M. A.","year":"1990"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1038\/nrd941"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2013.01.007"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1021\/jm020155c"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2007.01.011"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/ci060117s"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2009.04.003"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1039\/D0CS00098A"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btx732"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/ci9800211"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1039\/b409813g"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1021\/jm401411z"},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"133","DOI":"10.1007\/978-1-60761-839-3_5","volume-title":"Chemoinformatics and Computational Chemical Biology, Methods in Molecular Biology","volume":"672","author":"Willett P.","year":"2010"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2010.05.008"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.23"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1016\/j.ymeth.2014.08.005"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1517\/17460441.2016.1117070"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2006.10.005"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1021\/ci300261r"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-015-0069-3"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-018-0302-y"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1007\/BF03380182"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/jm980708c"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1021\/ci034001x"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1038\/nature00935"},{"key":"ref29\/cit29","doi-asserted-by":"publisher","DOI":"10.1073\/pnas.0307490100"},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1016\/j.cell.2006.06.040"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1126\/science.1180823"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1126\/science.aaf1420"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1038\/nbt919"},{"key":"ref34\/cit34","doi-asserted-by":"publisher","DOI":"10.1038\/nchembio.2436"},{"key":"ref35\/cit35","doi-asserted-by":"publisher","DOI":"10.1021\/ci050348j"},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1016\/j.drudis.2018.05.010"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1038\/s41573-019-0024-5"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1038\/s41563-019-0338-z"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1016\/j.cell.2020.01.021"},{"key":"ref40\/cit40","doi-asserted-by":"publisher","DOI":"10.1007\/BF00994018"},{"key":"ref41\/cit41","doi-asserted-by":"crossref","DOI":"10.1007\/978-1-4757-3264-1","volume-title":"The Nature of Statistical Learning Theory","author":"Vapnik V. N.","year":"2000","edition":"2"},{"key":"ref42\/cit42","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-3-3"},{"key":"ref43\/cit43","unstructured":"Landrum, G.\n                      RDKit: Open-Source Cheminformatics\n                      , 2006. http:\/\/www.rdkit.org."},{"key":"ref44\/cit44","doi-asserted-by":"publisher","DOI":"10.1021\/ci00046a002"},{"key":"ref45\/cit45","unstructured":"Borgwardt, K. M.; Kriegel, H. Shortest-Path Kernels on Graphs.\n                      Fifth IEEE International Conference on Data Mining (ICDM\u201905)\n                      ; IEEE, 2005; pp 74\u201381."},{"key":"ref46\/cit46","doi-asserted-by":"publisher","DOI":"10.1016\/j.neunet.2005.07.009"},{"key":"ref47\/cit47","doi-asserted-by":"publisher","DOI":"10.1021\/ci100050t"},{"key":"ref48\/cit48","doi-asserted-by":"publisher","DOI":"10.1021\/ci0498719"},{"key":"ref49\/cit49","doi-asserted-by":"publisher","DOI":"10.1021\/ci010132r"},{"key":"ref50\/cit50","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1521-3773(19991004)38:19<2894::AID-ANIE2894>3.0.CO;2-F"},{"key":"ref51\/cit51","unstructured":"Daylight\nChemical Information\nSystems Inc. http:\/\/www.daylight.com (accessed January 17, 2021)."},{"key":"ref52\/cit52","doi-asserted-by":"publisher","DOI":"10.1023\/A:1016387816342"},{"key":"ref53\/cit53","volume-title":"Plant Sociology. The Study of Plant Communities","author":"Braun-Blanquet J.","year":"1932","edition":"1"},{"key":"ref54\/cit54","first-page":"207","volume-title":"Measuring and Monitoring Biological Diversity: Standard Methods for Amphibians","author":"Hayek L.-A. C.","year":"1994","edition":"1"},{"key":"ref55\/cit55","unstructured":"Driver, H. E.; Kroeber, A. L.\n                      Quantitative Expression of Cultural Relationship\n                      ; Berkeley University Calif Press, 1932; Vol. 31, pp 211\u2013256."},{"key":"ref56\/cit56","doi-asserted-by":"publisher","DOI":"10.2331\/suisan.22.526"},{"key":"ref57\/cit57","doi-asserted-by":"publisher","DOI":"10.2307\/1932409"},{"key":"ref58\/cit58","first-page":"1","volume":"5","author":"Sorensen T. A.","year":"1948","journal-title":"K. Dan. Vidensk. Selsk., Biol. Skr."},{"key":"ref59\/cit59","first-page":"57","volume":"2","author":"Kulczynski S.","year":"1927","journal-title":"Bull. Intern. Acad. Pol. Sci. Lett. Cl. Sci. Math. Nat., B (Sci. Nat.)"},{"key":"ref60\/cit60","first-page":"1","author":"McConnaughey B. H.","year":"1964","journal-title":"Mar. Res. Indones. (Penelitian Laut Di Indonesia)"},{"key":"ref61\/cit61","first-page":"153","volume":"3","author":"Russell P. F.","year":"1940","journal-title":"J. Malar. Inst. India"},{"key":"ref62\/cit62","doi-asserted-by":"publisher","DOI":"10.2475\/ajs.241.1.1"},{"key":"ref63\/cit63","volume-title":"Principles of Numerical Taxonomy","author":"Sokal R. R.","year":"1963"},{"key":"ref64\/cit64","doi-asserted-by":"publisher","DOI":"10.5169\/seals-266450"},{"key":"ref65\/cit65","volume-title":"Elementary Mathematical Theory of Classification and Prediction","author":"Tanimoto T. T.","year":"1958"},{"key":"ref66\/cit66","first-page":"122","volume-title":"Mycology in Sustainable Development: Expanding Concepts, Vanishing Borders","author":"Tulloss R. E.","year":"1997"},{"key":"ref67\/cit67","doi-asserted-by":"publisher","DOI":"10.1037\/0033-295X.84.4.327"},{"key":"ref68\/cit68","doi-asserted-by":"publisher","DOI":"10.1021\/c160017a018"},{"key":"ref69\/cit69","first-page":"199","volume":"9","author":"Glem R. C.","year":"2006","journal-title":"Idrugs"},{"key":"ref70\/cit70","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-5-26"},{"key":"ref71\/cit71","doi-asserted-by":"publisher","DOI":"10.1186\/s13321-016-0148-0"},{"key":"ref72\/cit72","doi-asserted-by":"publisher","DOI":"10.1016\/j.trac.2009.09.009"},{"key":"ref73\/cit73","doi-asserted-by":"publisher","DOI":"10.1016\/j.chemolab.2013.06.007"},{"key":"ref74\/cit74","doi-asserted-by":"publisher","DOI":"10.1002\/cem.1320"},{"key":"ref75\/cit75","doi-asserted-by":"publisher","DOI":"10.1016\/j.patcog.2010.12.015"},{"key":"ref76\/cit76","doi-asserted-by":"publisher","DOI":"10.1080\/01621459.1997.10474007"},{"key":"ref77\/cit77","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0068664"},{"key":"ref78\/cit78","doi-asserted-by":"publisher","DOI":"10.1145\/1961189.1961199"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.0c00993","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.0c00993","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,17]],"date-time":"2023-04-17T17:03:39Z","timestamp":1681751019000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.0c00993"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,7,28]]},"references-count":78,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2021,9,27]]}},"alternative-id":["10.1021\/acs.jcim.0c00993"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.0c00993","relation":{"has-preprint":[{"id-type":"doi","id":"10.1101\/112698","asserted-by":"object"}]},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,7,28]]}}}