MS-WHIM PLS results for CYP3A4 data sets
| Model | CYP3A45-a | CYP3A45-b | CYP3A45-c |
|---|---|---|---|
| No. of molecules in model5-d | 11/14 | 25/32 | 19/22 |
| Molecular surface weights | 1, 25-e | 1, 2, 5, 6 | 2 |
| LOO (q 2) (3D-QSAR) | 0.32 | <0.3 | <0.3 |
| LOO SDEP5-f | 0.62 | <0.3 | <0.3 |
| LOO (q 2) Confstat5-g (4D-QSAR) | 0.44 | 0.41 | 0.56 |
| LOO Confstat SDEP | 0.56 | 0.64 | 0.31 |
| 5RG5-h (q 2) Confstat (SD) | <0.35-i | 0.38 (0.08) | <0.3 |
| Components | 3 | 2 | 6 |
↵5-a Present study.
↵5-b Pichard et al. (1996, 1990).
↵5-c Zhao et al. (1997).
↵5-d Number of molecules used for this model of the total number used in the original model.
↵5-e Molecular surface weights: 1, unitary; 2, positive potential; 3, negative potential; 4, H bond acceptor; 5, H bond donor; 6, hydrophobicity.
↵5-f SDEP, standard deviation estimate predictions.
↵5-g Confstat, multiple conformers.
↵5-h 5RG, five random groups repeated up to 100 times cross-validation.
↵5-i Not a significant value according to the published criteria (Cramer et al., 1993).