{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2023,10,16]],"date-time":"2023-10-16T15:40:23Z","timestamp":1697470823243},"reference-count":58,"publisher":"American Chemical Society (ACS)","issue":"3","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2009,3,23]]},"DOI":"10.1021\/ci800329r","type":"journal-article","created":{"date-parts":[[2009,2,18]],"date-time":"2009-02-18T11:55:34Z","timestamp":1234958134000},"page":"549-560","source":"Crossref","is-referenced-by-count":19,"title":["Atomic Local Neighborhood Flexibility Incorporation into a Structured Similarity Measure for QSAR"],"prefix":"10.1021","volume":"49","author":[{"given":"Nikolas","family":"Fechner","sequence":"first","affiliation":[{"name":"Center of Bioinformatics (ZBIT), University of T\u00fcbingen, T\u00fcbingen, Germany"}]},{"given":"Andreas","family":"Jahn","sequence":"additional","affiliation":[{"name":"Center of Bioinformatics (ZBIT), University of T\u00fcbingen, T\u00fcbingen, Germany"}]},{"given":"Georg","family":"Hinselmann","sequence":"additional","affiliation":[{"name":"Center of Bioinformatics (ZBIT), University of T\u00fcbingen, T\u00fcbingen, Germany"}]},{"given":"Andreas","family":"Zell","sequence":"additional","affiliation":[{"name":"Center of Bioinformatics (ZBIT), University of T\u00fcbingen, T\u00fcbingen, Germany"}]}],"member":"316","published-online":{"date-parts":[[2009,2,18]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"187","DOI":"10.2174\/1389557013407061","volume":"1","author":"Depnath A. K.","year":"2001","journal-title":"Mini-Rev. Med. Chem."},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"348","DOI":"10.1002\/1521-3838(200210)21:4<348::AID-QSAR348>3.0.CO;2-D","volume":"21","author":"Kubinyi H.","year":"2002","journal-title":"Quant. Struct.\u2212Act. Relat."},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"178","DOI":"10.1038\/194178b0","volume":"194","author":"Hansch C.","year":"1962","journal-title":"Nature"},{"key":"ref4\/cit4","doi-asserted-by":"crossref","unstructured":"Todeschini, R.; Consonni, V.Handbook of Molecular Descriptors;Wiley-VCH:Weinheim, Germany, 2000; pp1\u2212514.","DOI":"10.1002\/9783527613106"},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"5959","DOI":"10.1021\/ja00226a005","volume":"110","author":"Cramer R. D.","year":"1988","journal-title":"J. Am. Chem. Soc."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"849","DOI":"10.1021\/jm00145a002","volume":"28","author":"Goodford P. J.","year":"1985","journal-title":"J. Med. Chem."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"7196","DOI":"10.1021\/ja00544a005","volume":"102","author":"Hopfinger A. J.","year":"1980","journal-title":"J. Am. Chem. Soc."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"1711","DOI":"10.1002\/jcc.20681","volume":"28","author":"Ballester P. J.","year":"2007","journal-title":"J. Comput. Chem."},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"2553","DOI":"10.1021\/jm970732a","volume":"41","author":"Kubinyi H.","year":"1998","journal-title":"J. Med. Chem."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"2805","DOI":"10.1021\/jm0311240","volume":"47","author":"Fontaine F.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"2687","DOI":"10.1021\/jm049113+","volume":"48","author":"Fontaine F.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref12\/cit12","doi-asserted-by":"crossref","first-page":"2038","DOI":"10.1093\/bioinformatics\/btm298","volume":"23","author":"Ceroni A.","year":"2007","journal-title":"Bioinformatics"},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"965","DOI":"10.1021\/ci600397p","volume":"47","author":"Azencott C.-A.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"2567","DOI":"10.1021\/cr00023a012","volume":"93","author":"Sadowski J.","year":"1993","journal-title":"Chem. Rev."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"359","DOI":"10.1093\/bioinformatics\/bti1055","volume":"21","author":"Swamidass S. J.","year":"2005","journal-title":"Bioinformatics"},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"714","DOI":"10.1021\/ci00026a007","volume":"35","author":"Bath P. A.","year":"1995","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"711","DOI":"10.1021\/ci9501204","volume":"36","author":"von der Lieth C.-W.","year":"1996","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref18\/cit18","first-page":"105","volume":"291","author":"Kier L. B.","year":"1989","journal-title":"Prog. Clin. Biol. Res."},{"key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"3239","DOI":"10.1021\/jm049157i","volume":"48","author":"Martinek T. A.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"1431","DOI":"10.1021\/ci0505574","volume":"46","author":"Dervarics M.","year":"2006","journal-title":"J Chem Inf Model"},{"key":"ref21\/cit21","volume-title":"Proceedings of the Twentieth International Conference on Machine Learning","author":"Kashima H.","year":"2003"},{"key":"ref22\/cit22","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":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"317","DOI":"10.1002\/qsar.200510135","volume":"25","author":"Fr\u00f6hlich H.","year":"2006","journal-title":"QSAR Comb. Sci."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"2003","DOI":"10.1021\/ci060138m","volume":"46","author":"Mah\u00e9 P.","year":"2006","journal-title":"J. Chem. Inf. Model."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"2280","DOI":"10.1021\/ci700274r","volume":"47","author":"Rupp M.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"1626","DOI":"10.1021\/ci8001233","volume":"48","author":"Brown W. M.","year":"2008","journal-title":"J. Chem. Inf. Model."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","unstructured":"Rasmussen, C. E.; Williams, C. K. I.Gaussian Processes for Machine Learning;MIT Press:Cambridge, MA, 2006; pp7\u221279.","DOI":"10.7551\/mitpress\/3206.001.0001"},{"key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"407","DOI":"10.1021\/ci600205g","volume":"47","author":"Schwaighofer A.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"524","DOI":"10.1021\/mp0700413","volume":"21","author":"Schroeter T.","year":"2007","journal-title":"Mol. Pharm."},{"key":"ref30\/cit30","unstructured":"Sch\u00f6lkopf, B.; Smola, A.Learning with Kernels;MIT Press:Cambridge, MA, 2002; pp25\u221255, 189\u2212278."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","DOI":"10.1007\/978-1-4757-2440-0","volume-title":"The Nature of Statistical Learning Theory","author":"Vapnik V.","year":"1995"},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"5","DOI":"10.1016\/S0097-8485(01)00094-8","volume":"26","author":"Burbidge R.","year":"2001","journal-title":"Comput. Chem. (Oxford)"},{"key":"ref33\/cit33","first-page":"667","volume":"43","author":"Warmuth M. K.","year":"2003","journal-title":"J. Chem. Inf. Model."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"549","DOI":"10.1021\/ci049641u","volume":"45","author":"Jorissen R. N.","year":"2005","journal-title":"J. Chem. Inf. Model."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"1776","DOI":"10.1021\/ci700107y","volume":"47","author":"Li Q.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"49","DOI":"10.1145\/959242.959248","volume":"5","author":"G\u00e4rtner T.","year":"2003","journal-title":"ACM SIGKDD Expl. Newslett."},{"key":"ref37\/cit37","volume-title":"The Optimal Assignment Kernel is not Positive Definite","author":"Vert J.-P.","year":"2008"},{"key":"ref38\/cit38","unstructured":"Fr\u00f6hlich, H.Ph. D. thesis,University of T\u00fcbingen,T\u00fcbingen, Germany, 2006."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"1682","DOI":"10.1093\/bioinformatics\/bth141","volume":"20","author":"Saigo H.","year":"2004","journal-title":"Bioinformatics"},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"83","DOI":"10.1002\/nav.3800020109","volume":"2","author":"Kuhn H. W.","year":"1955","journal-title":"Naval Res. Logist."},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"5541","DOI":"10.1021\/jm0497141","volume":"47","author":"Sutherland J. J.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"5372","DOI":"10.1021\/ja00066a004","volume":"115","author":"DePriest S. A.","year":"1993","journal-title":"J. Am. Chem. Soc."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"123","DOI":"10.1016\/S0223-5234(00)00108-2","volume":"35","author":"Golbraikh A.","year":"2000","journal-title":"Eur. J. Med. Chem."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"715","DOI":"10.1021\/jm00004a017","volume":"38","author":"Maddalena D. J.","year":"1995","journal-title":"J. Med. Chem."},{"key":"ref45\/cit45","doi-asserted-by":"crossref","first-page":"3223","DOI":"10.1021\/jm0101343","volume":"44","author":"Chavatte P.","year":"2001","journal-title":"J. Med. Chem."},{"key":"ref46\/cit46","doi-asserted-by":"crossref","first-page":"309","DOI":"10.1023\/B:JCAM.0000047814.85293.da","volume":"18","author":"Sutherland J. J.","year":"2004","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref47\/cit47","doi-asserted-by":"crossref","first-page":"4153","DOI":"10.1021\/jm020808p","volume":"45","author":"Gohlke H.","year":"2002","journal-title":"J. Med. Chem."},{"key":"ref48\/cit48","doi-asserted-by":"crossref","first-page":"4130","DOI":"10.1021\/jm00050a010","volume":"37","author":"Klebe G.","year":"1994","journal-title":"J. Med. Chem."},{"key":"ref49\/cit49","doi-asserted-by":"crossref","first-page":"458","DOI":"10.1021\/jm981062r","volume":"42","author":"B\u00f6hm M.","year":"1999","journal-title":"J. Med. Chem."},{"key":"ref50\/cit50","doi-asserted-by":"crossref","first-page":"3233","DOI":"10.1021\/jm000941m","volume":"43","author":"Pastor M.","year":"2000","journal-title":"J. Med. Chem."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"2129","DOI":"10.1021\/jm950589q","volume":"39","author":"Silverman B. D.","year":"1996","journal-title":"J. Med. Chem."},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"10509","DOI":"10.1021\/ja9718937","volume":"119","author":"Hopfinger A. J.","year":"1997","journal-title":"J. Am. Chem. Soc."},{"key":"ref53\/cit53","volume-title":"Maestro","year":"2008","edition":"8"},{"key":"ref54\/cit54","volume-title":"MacroModel","year":"2008","edition":"9"},{"key":"ref55\/cit55","unstructured":"Chang, C.C.; Lin, C.J.LIBSVM: A Library for Support Vector Machines; 2001, Software available athttp:\/\/www.csie.ntu.edu.tw\/\u223ccjlin\/libsvm(accessed Nov 18, 2008)."},{"key":"ref56\/cit56","volume-title":"Applied Statistics and Probability for Engineers","author":"Montgomery D. C.","year":"2004","edition":"3"},{"key":"ref57\/cit57","isbn-type":"print","volume-title":"A Language and Environment for Statistical Computing","year":"2008","ISBN":"http:\/\/id.crossref.org\/isbn\/3900051070"},{"key":"ref58\/cit58","doi-asserted-by":"crossref","first-page":"922","DOI":"10.1107\/S0567739476001873","volume":"32","author":"Kabsch W.","year":"1976","journal-title":"Acta Crystallogr."}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci800329r","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,3,6]],"date-time":"2023-03-06T10:43:36Z","timestamp":1678099416000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci800329r"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2009,2,18]]},"references-count":58,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2009,3,23]]}},"alternative-id":["10.1021\/ci800329r"],"URL":"https:\/\/doi.org\/10.1021\/ci800329r","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2009,2,18]]}}}