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Chem."},{"key":"ref17\/cit17","doi-asserted-by":"crossref","first-page":"7380","DOI":"10.1016\/j.bmc.2010.09.019","volume":"18","author":"P\u00e9rez-Villanuevaa J.","year":"2010","journal-title":"Bioorg. Med. Chem."},{"key":"ref18\/cit18","doi-asserted-by":"crossref","first-page":"477","DOI":"10.1021\/ci800379q","volume":"49","author":"Medina-Franco J. L.","year":"2009","journal-title":"J. Chem. Inf. Model."},{"issue":"6","key":"ref19\/cit19","doi-asserted-by":"crossref","first-page":"847","DOI":"10.1002\/cmdc.201000064","volume":"5","author":"Wassermann A. M.","year":"2010","journal-title":"ChemMedChem"},{"key":"ref20\/cit20","doi-asserted-by":"crossref","first-page":"417","DOI":"10.1080\/10629360290014296","volume":"13","author":"Izrailev S.","year":"2002","journal-title":"SAR QSAR Environ. Res."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"1098","DOI":"10.1021\/jm0104668","volume":"45","author":"Agrafiotis D. K.","year":"2002","journal-title":"J. Med. Chem."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"903","DOI":"10.1021\/ci0203702","volume":"42","author":"Agrafiotis D. K.","year":"2002","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"255","DOI":"10.1023\/A:1025338411016","volume":"17","author":"Cede\u00f1o W.","year":"2003","journal-title":"J. Comput.-Aided Mol. Des."},{"issue":"4","key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"284","DOI":"10.1111\/j.1747-0285.2006.00379.x","volume":"67","author":"Seierstad M.","year":"2006","journal-title":"Chem. Biol. Drug. Des."},{"issue":"13","key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"5002","DOI":"10.1021\/jm1004495","volume":"53","author":"Agrafiotis D. K.","year":"2010","journal-title":"J. Med. Chem."},{"issue":"24","key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"5926","DOI":"10.1021\/jm070845m","volume":"50","author":"Agrafiotis D. K.","year":"2007","journal-title":"J. Med. Chem."},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"2221","DOI":"10.1021\/ci900264n","volume":"49","author":"Kolpak J.","year":"2009","journal-title":"J. Chem. Inf. Model."},{"issue":"6","key":"ref28\/cit28","doi-asserted-by":"crossref","first-page":"1999","DOI":"10.1021\/ci700267w","volume":"47","author":"Agrafiotis D. K.","year":"2007","journal-title":"J. Chem. Inf. Model."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"84","DOI":"10.1038\/nrd2988-c1","volume":"9","author":"Cepeda M. S.","year":"2010","journal-title":"Nat. Rev. Drug Discovery"},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"291","DOI":"10.1517\/14728222.12.3.291","volume":"12","author":"Gupta S.","year":"2008","journal-title":"Exp. Opin. Ther. Targets"},{"key":"ref31\/cit31","doi-asserted-by":"crossref","first-page":"109","DOI":"10.1111\/j.1600-065X.1999.tb01360.x","volume":"172","author":"Villadangos J. A.","year":"1999","journal-title":"Immunol. Rev."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"233","DOI":"10.1016\/S1074-7613(00)80176-4","volume":"12","author":"Villadangos J. A.","year":"2000","journal-title":"Immunity"},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"93","DOI":"10.1016\/S0952-7915(98)80038-1","volume":"10","author":"Chapman H. A.","year":"1998","journal-title":"Curr. Opin. Immunol."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"121","DOI":"10.1111\/j.1600-065X.1999.tb01361.x","volume":"172","author":"Nakagawa T. Y.","year":"1999","journal-title":"Immunol. Rev."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"717","DOI":"10.2174\/156802610791113432","volume":"10","author":"Wiener J. J. M.","year":"2010","journal-title":"Curr. Top. Med. Chem."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"2375","DOI":"10.1016\/j.bmcl.2010.01.104","volume":"20","author":"Wiener J. J. M.","year":"2010","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref37\/cit37","first-page":"471","volume":"9","author":"Link J. O.","year":"2006","journal-title":"Curr. Opin. Drug Discovery"},{"key":"ref38\/cit38","first-page":"473","volume":"6","author":"Thurmond R. L.","year":"2005","journal-title":"Curr. Opin. Invest. Drugs"},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"301","DOI":"10.1517\/13543776.14.3.301","volume":"14","author":"Leroy V.","year":"2004","journal-title":"Expert Opin. Ther. Patents"},{"key":"ref40\/cit40","unstructured":"Ameriks, M. K.; Arienti, K. L.; Edwards, J. P.; Grice, C. A.; Jones, T. K.; Lee-Dutra, A.; Liu, J.; Mani, N. S.; Neff, D. K.; Wickboldt, A. T.; Wiener, J. J. M.Preparation of tetrahydro-pyrazolo-pyridine thioether modulators of cathepsin S. US-2009-099157-A1 , 2009."},{"key":"ref41\/cit41","unstructured":"Ameriks, M. K.; Axe, F. U.; Edwards, J. P.; Grice, C. A.; Cai, H.; Gleason, E. A.; Meduna, S. P.; Tays, K. L.; Wiener, J. J. M.; Wickboldt, A. T.Preparation of carbon-linked tetrahydro-pyrazolo-pyridines, particularly substituted 1-[3-(monocyclic amino)-2-hydroxypropyl]-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridines, as modulators of cathepsin S. US-2008-0200454-A1, 2008."},{"key":"ref42\/cit42","unstructured":"Allen, D.; Ameriks, M. K.; Axe, F. U.; Burdett, M.; Cai, H.; Choong, I.; Edwards, J. P.; Lew, W.; Meduna, S. P.Monocyclic aminopropyl tetrahydropyrazolopyridines as modulators of cathepsin S and their preparation, pharmaceutical compositions and use in the treatment of CatS-mediated diseases. US-2009-0118274-A1, 2009."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"6131","DOI":"10.1016\/j.bmcl.2009.09.014","volume":"19","author":"Ameriks M. K.","year":"2009","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"6135","DOI":"10.1016\/j.bmcl.2009.09.013","volume":"19","author":"Ameriks M. 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