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Table 4 The number of compounds that are inside and outside the AD determined by the non-parametric probability density distribution-based method in the training and test sets

From: ADMET evaluation in drug discovery. 20. Prediction of breast cancer resistance protein inhibition through machine learning

Dataset

Inside AD

Outside AD

AD coverage (%)

N1a

N2b

N1a

N2b

Training set

879

1361

0

0

100

Test set

219

340

1

10

98

  1. aN1: the number of inhibitors
  2. bN2: the number of non-inhibitors