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Chem."},{"key":"ref51\/cit51","doi-asserted-by":"crossref","first-page":"1108","DOI":"10.1016\/j.str.2011.05.012","volume":"19","author":"Kufareva I.","year":"2011","journal-title":"Structure"},{"key":"ref52\/cit52","doi-asserted-by":"crossref","first-page":"65","DOI":"10.1038\/nature10236","volume":"475","author":"Shimamura T.","year":"2011","journal-title":"Nature"},{"key":"ref53\/cit53","doi-asserted-by":"crossref","first-page":"458","DOI":"10.1016\/j.nurt.2008.05.008","volume":"5","author":"Upton N.","year":"2008","journal-title":"Neurotherapeutics."},{"key":"ref54\/cit54","doi-asserted-by":"crossref","first-page":"1165","DOI":"10.1021\/ci1000407","volume":"50","author":"S\u00e1ndor M.","year":"2010","journal-title":"J. Chem. Inf. Model."},{"key":"ref55\/cit55","doi-asserted-by":"crossref","first-page":"578","DOI":"10.1021\/ci100436p","volume":"51","author":"McGann M.","year":"2011","journal-title":"J. Chem. Inf. 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