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Crystallogr."},{"key":"ref32\/cit32","doi-asserted-by":"crossref","first-page":"358","DOI":"10.1038\/nchembio799","volume":"2","author":"Liu Y.","year":"2006","journal-title":"Nat. Chem. Biol."},{"key":"ref33\/cit33","doi-asserted-by":"crossref","first-page":"2713","DOI":"10.1021\/jm050260x","volume":"49","author":"Zhang S. X.","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref34\/cit34","doi-asserted-by":"crossref","first-page":"3494","DOI":"10.2174\/138161207782794257","volume":"13","author":"Tropsha A.","year":"2007","journal-title":"Curr. Pharm. Des."},{"key":"ref35\/cit35","doi-asserted-by":"crossref","first-page":"1793","DOI":"10.1021\/cr990029p","volume":"103","author":"Geerlings P.","year":"2003","journal-title":"Chem. Rev."},{"key":"ref36\/cit36","doi-asserted-by":"crossref","first-page":"1922","DOI":"10.1021\/ja983494x","volume":"121","author":"Parr R. G.","year":"1999","journal-title":"J. Am. Chem. Soc."},{"key":"ref37\/cit37","doi-asserted-by":"crossref","first-page":"590","DOI":"10.3866\/PKU.WHXB20090332","volume":"25","author":"Liu S. B.","year":"2009","journal-title":"Acta Phys. Chim. Sin."},{"key":"ref38\/cit38","doi-asserted-by":"crossref","first-page":"701","DOI":"10.1146\/annurev.pc.46.100195.003413","volume":"46","author":"Parr R. G.","year":"1995","journal-title":"Annu. Rev. Phys. Chem."},{"key":"ref39\/cit39","doi-asserted-by":"crossref","first-page":"1623","DOI":"10.1021\/ci100218t","volume":"50","author":"Ding F.","year":"2010","journal-title":"J. Chem. Inf. Model."},{"key":"ref40\/cit40","doi-asserted-by":"crossref","unstructured":"Chang, C.C.; Lin, C.J.LIBSVM: a library for support vector machines. 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