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Statistical parameters of CoMFA and CoMSIA models for the 18 flavonoids as OAT3 inhibitors.
| CoMFA | CoMSIA | |
|---|---|---|
| PLS statistics | ||
| q2 | 0.601 | 0.618 |
| r2 | 0.953 | 0.957 |
| Standard error of estimate | 0.217 | 0.207 |
| Optimal number of components | 4 | 4 |
| Field contributions (%) | ||
| Steric | 34.5 | 8.6 |
| Electrostatic | 65.5 | 27.1 |
| Hydrophobic | 15.6 | |
| Hydrogen-bond donor | 28.3 | |
| Hydrogen-bond acceptor | 20.3 |
