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Comparison of the statistical parameters by different QSAR models for the prediction of the pK a
| Methods | PCR | PLS | SPA-PLS |
|---|---|---|---|
| NLVa | 7 | 6 | 4 |
| RMSEP | 0.402 | 0.3157 | 0.160 |
| REP (%) | 25.62 | 20.11 | 10.11 |
| R2 | 0.4629 | 0.7375 | 0.9351 |
| Q2 | 0.3340 | 0.5900 | 0.8960 |
a Number of latent variableQ2Coefficient for the model validation by leave-one-out.
