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Chem."},{"key":"ref21\/cit21","doi-asserted-by":"crossref","first-page":"1630","DOI":"10.2174\/156802607782341073","volume":"7","author":"Neumann T.","year":"2007","journal-title":"Curr. Top. Med. Chem."},{"key":"ref22\/cit22","doi-asserted-by":"crossref","first-page":"856","DOI":"10.1021\/ci000403i","volume":"41","author":"Hann M. M.","year":"2001","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ref23\/cit23","doi-asserted-by":"crossref","first-page":"2664","DOI":"10.1021\/jm000017s","volume":"43","author":"Boehm H. J.","year":"2000","journal-title":"J. Med. Chem."},{"key":"ref24\/cit24","doi-asserted-by":"crossref","first-page":"403","DOI":"10.1021\/jm0495778","volume":"48","author":"Hartshorn M. J.","year":"2005","journal-title":"J. Med. Chem."},{"key":"ref25\/cit25","doi-asserted-by":"crossref","first-page":"4992","DOI":"10.1021\/jm060490r","volume":"49","author":"Ciulli A.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref26\/cit26","doi-asserted-by":"crossref","first-page":"301","DOI":"10.1038\/nrd1343","volume":"3","author":"Arkin M. R.","year":"2004","journal-title":"Nat. Rev. Drug Discovery"},{"key":"ref27\/cit27","doi-asserted-by":"crossref","first-page":"2379","DOI":"10.1021\/jm010927p","volume":"45","author":"Lesuisse D.","year":"2002","journal-title":"J. Med. Chem."},{"key":"ref28\/cit28","first-page":"365","volume":"8","author":"Schade M.","year":"2005","journal-title":"Curr. Opin. Drug Discov. Devel."},{"key":"ref29\/cit29","doi-asserted-by":"crossref","first-page":"656","DOI":"10.1021\/jm0507532","volume":"49","author":"Petros A. M.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref30\/cit30","doi-asserted-by":"crossref","first-page":"957","DOI":"10.1038\/80734","volume":"7","author":"Berman H. M.","year":"2000","journal-title":"Nat. Struct. 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Biol."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","first-page":"1160","DOI":"10.1093\/bioinformatics\/btq100","volume":"26","author":"Konc J.","year":"2010","journal-title":"Bioinformatics"},{"key":"ref41\/cit41","doi-asserted-by":"crossref","first-page":"1906","DOI":"10.1021\/ci100265x","volume":"50","author":"Carl N.","year":"2010","journal-title":"J. Chem. Inf. Model."},{"key":"ref42\/cit42","doi-asserted-by":"crossref","first-page":"773","DOI":"10.1016\/j.jmb.2011.09.011","volume":"413","author":"Buhrman G.","year":"2011","journal-title":"J. Mol. Biol."},{"key":"ref43\/cit43","doi-asserted-by":"crossref","first-page":"286","DOI":"10.1093\/bioinformatics\/btr651","volume":"28","author":"Ngan C. H.","year":"2012","journal-title":"Bioinformatics"},{"key":"ref44\/cit44","doi-asserted-by":"crossref","first-page":"14116","DOI":"10.1073\/pnas.202485799","volume":"99","author":"Kortemme T.","year":"2002","journal-title":"Proc. Natl. Acad. Sci. 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