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In the last step, 990 binding sites were randomly selected out of the 10\u2009275 left (seeSupporting Informationfor more details about protein information and ligand physicochemical properties)."},{"key":"ref62\/cit62","doi-asserted-by":"crossref","first-page":"1282","DOI":"10.1021\/ci0500280","volume":"45","author":"Vulpetti A.","year":"2005","journal-title":"J. Chem. Inf. Model."},{"key":"ref63\/cit63","doi-asserted-by":"crossref","first-page":"5983","DOI":"10.1046\/j.1432-1327.2000.01673.x","volume":"267","author":"Leost M.","year":"2000","journal-title":"Eur. J. Biochem."},{"key":"ref64\/cit64","doi-asserted-by":"crossref","first-page":"1800","DOI":"10.1126\/science.1095920","volume":"303","author":"Noble M. E. M.","year":"2004","journal-title":"Science"},{"key":"ref65\/cit65","doi-asserted-by":"crossref","first-page":"4219","DOI":"10.1093\/emboj\/cdf437","volume":"21","author":"Biondi R. 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