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Table 3 Detailed results obtained during external cross-validation procedure using six descriptors with pair-wise correlation cut-off value below 0.9

From: Ki DoQ: using docking based energy scores to develop ligand based model for predicting antibacterials

Size of training set

q 2

MAE

Size of test set

r 2

MAE

21

0.81 ± 0.01

2.26 ± 0.09

2

0.97 ± 0.02

0.74 ± 0.23

19

0.76 ± 0.03

2.58 ± 0.12

4

0.94 ± 0.02

0.94 ± 0.15

17

0.73 ± 0.03

2.7 ± 0.08

6

0.80 ± 0.11

1.60 ± 0.36