Table 5 Descriptor Space Domain of the Dataset
From: Global QSAR models of skin sensitisers for regulatory purposes
Descriptor | Training Min | Training Max | Test Min | Test Max |
|---|---|---|---|---|
Nn | 0 | 5 | 0 | 8 |
GNar | 1.3 | 2.3 | 1.0 | 2.9 |
X2v | 0 | 9.97 | 0.27 | 10.0 |
EEig10r | -1.0 | 2.85 | -1.01 | 1.74 |
GGI8 | 0.0 | 0.95 | 0.0 | 0.198 |
nCconj | 0 | 6 | 0 | 6 |
O-058 | 0 | 6 | 0 | 3 |
Me | 0.96 | 1.15 | 0.96 | 1.1 |
PW2 | 0.4 | 0.7 | 0.0 | 0.7 |
PW3 | 0.0 | 0.44 | 0.0 | 0.37 |
PCR | 1.0 | 1.7 | 1.0 | 1.53 |
X3Av | 0.0 | 0.52 | 0.0 | 0.36 |
AAC | 0.88 | 2.10 | 1.05 | 2.25 |
IVDE | 0.0 | 1.9 | 0.0 | 1.84 |