MS-WHIM PLS data for CYP2C9 data sets
| MODEL | CYP2C98-a | CYP2C98-b | CYP2C98-c |
|---|---|---|---|
| Number of molecules in model8-d | 8/9 | 29/29 | 13/13 |
| Molecular surface8-eweights | 3,5 | 3,4,5,6 | 2,4 |
| LOO8-fq2 | 0.40 | <0.3 | 0.50 |
| LOO SDEP8-f | 0.26 | <0.3 | 0.27 |
| LOO Confstat q2 | 0.54 | 0.64 | 0.45 |
| LOO Confstat SDEP | 0.23 | 0.43 | 0.29 |
| 5RG Confstat (SD) | <0.3 | 0.55 (0.13) | <0.3 |
| Components | 2 | 5 | 8 |
↵8-a Data used for model construction from Table 1.
↵8-b Data used for model construction from Jones et al., 1996b.
↵8-c Data used for model construction from Morsman et al., 1995.
↵8-d Number of molecules used for this model out of the total number used in the original model.
↵8-e Molecular surface weights: 1 = Unitary, 2 = positive potential, 3 = negative potential, 4 = H bond acceptor, 5 = H bond donor, 6 = hydrophobicity.
↵8-f SDEP, standard deviation estimate predictions; Confstat, multiple conformers.