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NCI selection data used in the AAP tool: compounds screened in five-dose assay and published until 2014 were used as training set; the 5‰ of these structures was used for the internal validation of the protocol (panels A,C,D); those structures screened in five-dose assay and published until 2016 were used as test set to evaluate the predictive performance of the entire protocol (panels B,E).
