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Table 1 Characteristics of the studied benchmark data sets

From: Efficiency of different measures for defining the applicability domain of classification models

  Descriptor type No. of objects No. of descriptors Class ratio (%)
Musk2 Shape/conformation 6598 166 85/15
QSAR DRAGON 1055 41 34/66
BBB Chemical/physical properties 325 9 45/55
PGP Binarized atom pairs 186 1522 42/58
CYP1A2 MACCS/MOE/E-State 7485 166/181/192 46/54
FXa MACCS/MOE 435 166/181 36/64
Liver MACCS/MOE 951 166/181 32/68
hERG MACCS/MOE 561 166/181 62/38
Cancer MACCS/MOE 7747 166/181 41/59
Ames MACCS/MOE 6512 166/181 46/54