{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2024,4,22]],"date-time":"2024-04-22T15:19:25Z","timestamp":1713799165713},"reference-count":42,"publisher":"American Chemical Society (ACS)","issue":"3","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2011,3,28]]},"DOI":"10.1021\/ci100410h","type":"journal-article","created":{"date-parts":[[2011,1,31]],"date-time":"2011-01-31T19:09:58Z","timestamp":1296500998000},"page":"670-679","source":"Crossref","is-referenced-by-count":7,"title":["Modeling and Benchmark Data Set for the Inhibition of c-Jun N-terminal Kinase-3"],"prefix":"10.1021","volume":"51","author":[{"given":"Verena","family":"Schattel","sequence":"first","affiliation":[{"name":"Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmacy, Eberhard Karls University of T\u00fcbingen, Auf der Morgenstelle 8, 72076 T\u00fcbingen, Germany"}]},{"given":"Georg","family":"Hinselmann","sequence":"additional","affiliation":[{"name":"Center for Bioinformatics (ZBIT), Eberhard Karls University of T\u00fcbingen, Sand 1, 72076 T\u00fcbingen, Germany"}]},{"given":"Andreas","family":"Jahn","sequence":"additional","affiliation":[{"name":"Center for Bioinformatics (ZBIT), Eberhard Karls University of T\u00fcbingen, Sand 1, 72076 T\u00fcbingen, Germany"}]},{"given":"Andreas","family":"Zell","sequence":"additional","affiliation":[{"name":"Center for Bioinformatics (ZBIT), Eberhard Karls University of T\u00fcbingen, Sand 1, 72076 T\u00fcbingen, Germany"}]},{"given":"Stefan","family":"Laufer","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical and Medicinal Chemistry, Institute of Pharmacy, Eberhard Karls University of T\u00fcbingen, Auf der Morgenstelle 8, 72076 T\u00fcbingen, Germany"}]}],"member":"316","published-online":{"date-parts":[[2011,1,31]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"crossref","first-page":"807","DOI":"10.1152\/physrev.2001.81.2.807","volume":"81","author":"Kyriakis J.","year":"2001","journal-title":"Physiol. Rev."},{"key":"ref2\/cit2","doi-asserted-by":"crossref","first-page":"3005","DOI":"10.1021\/jm9003279","volume":"53","author":"Siddiqui M.","year":"2010","journal-title":"J. Med. Chem."},{"key":"ref3\/cit3","doi-asserted-by":"crossref","first-page":"5917","DOI":"10.1016\/j.bmcl.2006.06.039","volume":"16","author":"Shaikh A.","year":"2006","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref4\/cit4","doi-asserted-by":"crossref","first-page":"4256","DOI":"10.1016\/j.bmc.2007.03.062","volume":"15","author":"Ijjaali I.","year":"2007","journal-title":"Bioorg. Med. Chem."},{"key":"ref5\/cit5","doi-asserted-by":"crossref","first-page":"2739","DOI":"10.5012\/bkcs.2009.30.11.2739","volume":"30","author":"Chung J.","year":"2009","journal-title":"Bull. Korean Chem. Soc."},{"key":"ref6\/cit6","doi-asserted-by":"crossref","first-page":"3230","DOI":"10.1021\/jm030766k","volume":"46","author":"Laufer S.","year":"2003","journal-title":"J. Med. Chem."},{"key":"ref7\/cit7","doi-asserted-by":"crossref","first-page":"4695","DOI":"10.1021\/jm020873z","volume":"45","author":"Laufer S.","year":"2002","journal-title":"J. Med. Chem."},{"key":"ref8\/cit8","doi-asserted-by":"crossref","first-page":"197","DOI":"10.1002\/cmdc.200500025","volume":"1","author":"Laufer S.","year":"2006","journal-title":"ChemMedChem"},{"key":"ref9\/cit9","doi-asserted-by":"crossref","first-page":"2580","DOI":"10.1021\/jm701343f","volume":"51","author":"Laufer S.","year":"2008","journal-title":"J. Med. Chem."},{"key":"ref10\/cit10","doi-asserted-by":"crossref","first-page":"6311","DOI":"10.1021\/jm0496584","volume":"47","author":"Laufer S.","year":"2004","journal-title":"J. Med. Chem."},{"key":"ref11\/cit11","doi-asserted-by":"crossref","first-page":"710","DOI":"10.1021\/jm0408767","volume":"48","author":"Laufer S.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref12\/cit12","unstructured":"Schr\u00f6dinger LigPrep,version 2.2;Schr\u00f6dinger, LLC:New York, NY, 2005."},{"key":"ref13\/cit13","doi-asserted-by":"crossref","first-page":"1947","DOI":"10.1021\/ci034160g","volume":"43","author":"Svetnik V.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref14\/cit14","doi-asserted-by":"crossref","first-page":"1708","DOI":"10.1021\/ci0498719","volume":"44","author":"Bender A.","year":"2004","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref15\/cit15","doi-asserted-by":"crossref","first-page":"593","DOI":"10.1007\/s10822-008-9199-2","volume":"22","author":"Hsieh J.-H.","year":"2008","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref16\/cit16","doi-asserted-by":"crossref","first-page":"1885","DOI":"10.2174\/1381612043384420","volume":"10","author":"Boldt S.","year":"2004","journal-title":"Curr. Pharm. Des."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"1912","DOI":"10.1126\/science.1075762","volume":"298","author":"Manning G.","year":"2002","journal-title":"Science"},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"195","DOI":"10.1016\/S0163-7258(98)00044-8","volume":"82","author":"Traxler P.","year":"1999","journal-title":"Pharmacol. Ther."},{"key":"ref19\/cit19","first-page":"705","volume":"10","author":"Scapin G.","year":"2003","journal-title":"Chem. Biol. (Cambridge, MA, U. S.)"},{"key":"ref20\/cit20","unstructured":"Schr\u00f6dinger Suite 2010, Induced Fit Docking protocol;Schr\u00f6dinger, LLC:New York, NY, 2010."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"771","DOI":"10.1111\/j.1432-1033.1994.00771.x","volume":"224","author":"Vesely J.","year":"1994","journal-title":"Eur. J. Biochem."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"1117","DOI":"10.1016\/S0969-2126(98)00113-0","volume":"6","author":"Wang Z.","year":"1998","journal-title":"Structure (Cambridge, MA, U. S.)"},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"3141","DOI":"10.1021\/bi992410+","volume":"39","author":"Lisnock J.","year":"2000","journal-title":"Biochemistry"},{"key":"ref24\/cit24","unstructured":"Schr\u00f6dinger Maestro, version 8.5;Schr\u00f6dinger, LLC:New York, NY, 2008."},{"key":"ref25\/cit25","unstructured":"Schr\u00f6dinger QikProp, version 3.3;Schr\u00f6dinger, LLC:New York, NY, 2010."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"2060","DOI":"10.1021\/jm061061w","volume":"50","author":"Hauser D.","year":"2007","journal-title":"J. Med. Chem."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"471","DOI":"10.1023\/A:1008068904628","volume":"12","author":"Rarey M.","year":"1998","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ref28\/cit28","doi-asserted-by":"crossref","unstructured":"Rarey, M.; Hindle, S.; Maa\u03b2, P.; Metz, G.; Rummey, C.; Zimmermann, M.InPharmacophores and Pharmacophore Searches,Pharmacophores and Pharmacophore Searches;Langer, T.; Hoffmann, R., Eds.Wiley-VCH:Weinheim, Germany, 2006; Chapter Feature trees: THeory and application from large-scale virtual screening to data analysis, pp81\u2212116.","DOI":"10.1002\/3527609164.ch4"},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"2887","DOI":"10.1021\/jm9602928","volume":"39","author":"Bemis G. W.","year":"1996","journal-title":"J. Med. Chem."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"346","DOI":"10.1021\/ci0255937","volume":"43","author":"Barker E. J.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"2733","DOI":"10.1021\/jm011098a","volume":"45","author":"Laufer S.","year":"2002","journal-title":"J. Med. Chem."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"658","DOI":"10.1177\/1087057105281048","volume":"10","author":"Bender A.","year":"2005","journal-title":"J. Biomol. Screen."},{"key":"ref33\/cit33","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":"ref34\/cit34","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":"ref35\/cit35","doi-asserted-by":"crossref","unstructured":"Renner, S.; Fechner, U.; Schneider, G.InPharmacophores and Pharmacophore Searches,Pharmacophores and Pharmacophore Searches;Langer, T.; Hoffmann, R., Eds.Wiley-VCH:Weinheim, Germany, 2006; Chapter Alignment-free Pharmacophore Patterns -A Correlation Vector Approach, pp49\u221279.","DOI":"10.1002\/3527609164.ch3"},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"493","DOI":"10.1021\/ci025584y","volume":"43","author":"Steinbeck C.","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"2111","DOI":"10.2174\/138161206777585274","volume":"12","author":"Steinbeck C.","year":"2006","journal-title":"Curr. Pharm. Des."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"10","DOI":"10.1145\/1656274.1656278","volume":"11","author":"Hall M.","year":"2009","journal-title":"SIGKDD Explor."},{"key":"ref39\/cit39","unstructured":"Quinlan, J. R.C4.5: Programs for Machine Learning;Morgan Kaufmann:San Francisco, 1993."},{"key":"ref40\/cit40","first-page":"1871","volume":"9","author":"Fan R.-E.","year":"2008","journal-title":"J. Mach. Learn. Res."},{"key":"ref41\/cit41","volume-title":"Learning with Kernels","author":"Sch\u00f6lkopf B.","year":"2002"},{"key":"ref42\/cit42","doi-asserted-by":"crossref","unstructured":"Bouckaert, R. R.; Frank, E.Evaluating the Replicability of Significance Tests for Comparing Learning Algorithms. InAdvances in Knowledge Discovery and Data Mining - Proceedings of 8th Pacific-Asia Conference, PAKDD 2004;Dai, H.; Srikant, R.; Zhang, C., Eds.Springer:Heidelberg, 2004; Vol.3056, pp3\u221212.","DOI":"10.1007\/978-3-540-24775-3_3"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci100410h","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,16]],"date-time":"2023-04-16T17:52:26Z","timestamp":1681667546000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci100410h"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2011,1,31]]},"references-count":42,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2011,3,28]]}},"alternative-id":["10.1021\/ci100410h"],"URL":"https:\/\/doi.org\/10.1021\/ci100410h","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2011,1,31]]}}}