Table 5.
QSAR model for dependent variable | RMSECV test | |||||||
---|---|---|---|---|---|---|---|---|
Leave-one-out method | Leave-ten-out method | |||||||
1a | 2 | 3 | 4 | 1 | 2 | 3 | 4 | |
ΔT m | 3.36 | 2.53 | 2.56 | 2.39 | 3.44 | 2.63 | 2.64 | 2.41 |
ILS | 53.39 | 42.10 | 28.48 | 22.79 | 54.23 | 42.35 | 28.74 | 22.27 |
a1–4 represents RMSECV test performed only for one, combined two and three, and for all the four significance descriptors in QSAR models, respectively. In the case of QSAR model, for ΔT m as dependent-variable values, 1–4 were obtained for only GATS7e, GATS7e combined with μi, GATS7e combined with μi and H-047, GATS7e combined with μi, H-047, and Mp descriptors. In the case of QSAR model for ILS as dependent-variable values, 1–4 were obtained for only G3m, G3m combined with logP, G3m combined with logP and G2p, and G3m combined with logP, G2p and G3p descriptors