{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,22]],"date-time":"2025-10-22T17:56:36Z","timestamp":1761155796014},"reference-count":52,"publisher":"American Chemical Society (ACS)","issue":"5","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2014,5,27]]},"DOI":"10.1021\/ci400403w","type":"journal-article","created":{"date-parts":[[2014,5,6]],"date-time":"2014-05-06T20:31:19Z","timestamp":1399408279000},"page":"1289-1300","source":"Crossref","is-referenced-by-count":7,"title":["Atom Environment Kernels on Molecules"],"prefix":"10.1021","volume":"54","author":[{"given":"Hiroshi","family":"Yamashita","sequence":"first","affiliation":[{"name":"The Graduate University for Advanced Studies, 10-3 Midori-cho, Tachikawa,\rTokyo 190-8562, Japan"}]},{"given":"Tomoyuki","family":"Higuchi","sequence":"additional","affiliation":[{"name":"The Graduate University for Advanced Studies, 10-3 Midori-cho, Tachikawa,\rTokyo 190-8562, Japan"},{"name":"The Institute of Statistical Mathematics, 10-3 Midori-cho, Tachikawa, Tokyo 190-8562, Japan"}]},{"given":"Ryo","family":"Yoshida","sequence":"additional","affiliation":[{"name":"The Graduate University for Advanced Studies, 10-3 Midori-cho, Tachikawa,\rTokyo 190-8562, Japan"},{"name":"The Institute of Statistical Mathematics, 10-3 Midori-cho, Tachikawa, Tokyo 190-8562, Japan"},{"name":"JST CREST, 10-3 Midori-cho, Tachikawa,\rTokyo 190-8562, Japan"},{"name":"JST ERATO, 2-2-2 Hikaridai, Seika-cho,\rSoraku-gun, Kyoto 619-0288, Japan"}]}],"member":"316","published-online":{"date-parts":[[2014,5,6]]},"reference":[{"key":"ref1\/cit1","author":"Ramon J.","journal-title":"Proceedings of the 1st International Workshop on Mining Graphs, Trees and Sequences (MTGS 2003)"},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"178","DOI":"10.1038\/194178b0","volume":"194","author":"Hansch C.","year":"1962","journal-title":"Nature"},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"665","DOI":"10.1038\/nrd1156","volume":"2","author":"Kubinyi H.","year":"2003","journal-title":"Nat. Rev. Drug Discovery"},{"key":"ref4\/cit4","volume-title":"Concepts and Applications of Molecular Similarity","author":"Johnson M. A.","year":"1990"},{"key":"ref5\/cit5","volume-title":"Chemical Graph Theory","author":"Trinajsti\u0107 N.","year":"1992","edition":"2"},{"key":"ref6\/cit6","doi-asserted-by":"crossref","DOI":"10.1002\/9783527628766","volume-title":"Molecular Descriptors for Chemoinformatics","author":"Todeschini R.","year":"2009"},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"1115","DOI":"10.1126\/science.132.3434.1115","volume":"132","author":"Rogers D. J.","year":"1960","journal-title":"Science"},{"key":"ref8\/cit8","volume-title":"Learning with Kernels","author":"Sch\u00f6lkopf B.","year":"2002"},{"key":"ref9\/cit9","doi-asserted-by":"crossref","DOI":"10.1017\/CBO9780511809682","volume-title":"Kernel Methods for Pattern Analysis","author":"Shawe-Taylor J.","year":"2004"},{"key":"ref10\/cit10","volume-title":"Convolution kernels on discrete structures","author":"Haussler D.","year":"1999"},{"key":"ref11\/cit11","first-page":"1201","volume":"99","author":"Vishwanathan S. V. N.","year":"2010","journal-title":"J. Mach. Learn. Res."},{"key":"ref12\/cit12","first-page":"129","volume-title":"Proceedings of the 16th Annual Conference on Computational Learning Theory and 7th Kernel Workshop (COLT\/Kernel 2003)","author":"G\u00e4rtner T.","year":"2003"},{"key":"ref13\/cit13","first-page":"321","volume-title":"Proceedings of the 20th International Conference on Machine Learning (ICML 2003)","author":"Kashima H.","year":"2003"},{"key":"ref14\/cit14","first-page":"74","volume-title":"Proceedings of the 5th IEEE International Conference on Data Mining (ICDM 2005)","author":"Borgwardt K. M.","year":"2005"},{"key":"ref15\/cit15","first-page":"158","volume-title":"Proceedings of the 10th ACM SIGKDD International Conference on Knowledge Discovery and Data Mining (KDD 2004)","author":"Horv\u00e1th T.","year":"2004"},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1007\/s10994-008-5086-2","volume":"75","author":"Mah\u00e9 P.","year":"2009","journal-title":"Mach. Learn."},{"key":"ref17\/cit17","first-page":"552","volume-title":"Proceedings of the 21st International Conference on Machine Learning (ICML 2004)","author":"Mah\u00e9 P.","year":"2004"},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"1093","DOI":"10.1016\/j.neunet.2005.07.009","volume":"18","author":"Ralaivola L.","year":"2005","journal-title":"Neural Networks"},{"key":"ref19\/cit19","first-page":"131","volume-title":"Proceedings of the 2006 Conference on Advances in Neural Information Processing Systems 19 (NIPS 2006)","author":"Vishwanathan S. V. N.","year":"2007"},{"key":"ref20\/cit20","first-page":"1660","volume-title":"Proceedings of the 2009 Conference on Advances in Neural Information Processing Systems 22 (NIPS 2009)","author":"Shervashidze N.","year":"2010"},{"key":"ref21\/cit21","first-page":"291","volume-title":"Proceedings of the 19th International Conference on Machine Learning (ICML 2002)","author":"Kashima H.","year":"2002"},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"225","DOI":"10.1145\/1102351.1102380","volume-title":"Proceedings of the 22nd International Conference on Machine Learning (ICML 2005)","author":"Fr\u00f6hlich H.","year":"2005"},{"key":"ref23\/cit23","first-page":"441","volume":"3","author":"Ben-David S.","year":"2002","journal-title":"J. Mach. Learn. Res."},{"key":"ref24\/cit24","first-page":"625","volume-title":"Proceedings of the 2001 Neural Information Processing Systems Conference (NIPS 2001)","author":"Collins M.","year":"2002"},{"key":"ref25\/cit25","first-page":"107","volume-title":"Proceedings of the 20th International Conference on Machine Learning (ICML 2003)","author":"Cumby C.","year":"2003"},{"key":"ref26\/cit26","volume-title":"Proceedings of the 42nd Annual Meeting of the Association for Computational Linguistics (ACL 2004)","author":"Suzuki J.","year":"2013"},{"key":"ref27\/cit27","volume-title":"Declarative kernels","author":"Frasconi P.","year":"2004"},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"585","DOI":"10.1145\/1102351.1102425","volume-title":"Proceedings of the 22nd International Conference on Machine Learning (ICML 2005)","author":"Menchetti S.","year":"2005"},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"103","DOI":"10.1021\/ci0100806","volume":"42","author":"Sheridan R. P.","year":"2002","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"225","DOI":"10.1021\/ci00063a011","volume":"29","author":"Burden F. R.","year":"1989","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"742","DOI":"10.1021\/ci100050t","volume":"50","author":"Rogers D.","year":"2010","journal-title":"J. Chem. Inf. Model."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"107","DOI":"10.1021\/c160017a018","volume":"5","author":"Morgan H. L.","year":"1965","journal-title":"J. Chem. Doc."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"389","DOI":"10.1007\/BF02123482","volume":"4","author":"Wendland H.","year":"1995","journal-title":"Adv. Comput. Math."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"493","DOI":"10.1006\/jmva.2001.2056","volume":"83","author":"Gneiting T.","year":"2002","journal-title":"J. Multivariate Anal."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"2449","DOI":"10.1002\/qj.49712555906","volume":"125","author":"Gneiting T.","year":"1999","journal-title":"Q. J. R. Meteor. Soc."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","DOI":"10.1007\/978-1-4612-1128-0","volume-title":"Harmonic analysis on semigroups","author":"Berg C.","year":"1984"},{"key":"ref37\/cit37","doi-asserted-by":"crossref","unstructured":"Chang, C.C.; Lin, C.J.LIBSVM: a library for support vector machines.http:\/\/www.csie.ntu.edu.tw\/\u223ccjlin\/libsvm\/(accessed October 1, 2013) .","DOI":"10.1145\/1961189.1961199"},{"key":"ref38\/cit38","unstructured":"Open Babel: The Open Source Chemistry Toolbox.http:\/\/openbabel.org(accessed October 1, 2013) ."},{"key":"ref39\/cit39","unstructured":"Perret, J.L.; Mah\u00e9, P.; Vert, J.P.ChemCpp: an open source C++ toolbox for kernel functions on chemical compounds.http:\/\/chemcpp.sourceforge.net(accessed October 1, 2013) ."},{"key":"ref40\/cit40","unstructured":"Weisfeiler-Lehman Graph Kernel: a Matlab implementation of the Weisfeiler-Lehman graph kernel.http:\/\/mlcb.is.tuebingen.mpg.de\/Mitarbeiter\/Nino\/WL\/(accessed October 1, 2013) ."},{"key":"ref41\/cit41","unstructured":"Optimal Assignment Kernel: a Java implementation of the optimal assignment kernel.http:\/\/www.ra.cs.uni-tuebingen.de\/software\/OAKernels\/(accessed October 1, 2013) ."},{"key":"ref42\/cit42","volume-title":"Pipeline Pilot","year":"2008"},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"277","DOI":"10.1016\/0004-3702(95)00122-0","volume":"85","author":"Srinivasan A.","year":"1996","journal-title":"Artif. Intell."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"1179","DOI":"10.1093\/bioinformatics\/btg084","volume":"19","author":"Helma C.","year":"2003","journal-title":"Bioinformatics"},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"1376","DOI":"10.1021\/ci050135u","volume":"45","author":"Li H.","year":"2005","journal-title":"J. Chem. Inf. Model."},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"2575","DOI":"10.1021\/jm0000564","volume":"43","author":"Yoshida F.","year":"2000","journal-title":"J. Med. Chem."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"1906","DOI":"10.1021\/ci034143r","volume":"43","author":"Sutherland J. J.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref48\/cit48","first-page":"773","volume":"40","author":"Huuskonen J.","year":"2000","journal-title":"J. Chem. Inf. Model."},{"key":"ref49\/cit49","first-page":"287","volume":"37","author":"Burger A.","year":"1991","journal-title":"Prog. Drug Res."},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"208","DOI":"10.1021\/ci050457y","volume":"46","author":"Stiefl N.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"1330","DOI":"10.1021\/ci900078h","volume":"49","author":"Birchall K.","year":"2009","journal-title":"J. Chem. Inf. Model."},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"63","DOI":"10.1142\/S0219720010005117","volume":"8","author":"Brown J.","year":"2010","journal-title":"J. Bioinform. Comput. Biol."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci400403w","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,15]],"date-time":"2023-04-15T20:55:04Z","timestamp":1681592104000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci400403w"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2014,5,6]]},"references-count":52,"journal-issue":{"issue":"5","published-print":{"date-parts":[[2014,5,27]]}},"alternative-id":["10.1021\/ci400403w"],"URL":"https:\/\/doi.org\/10.1021\/ci400403w","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2014,5,6]]}}}