Table 3.
QSAR Model Descriptions
| Model | Description | Alignment | Ionization | # Components | Outliers |
|---|---|---|---|---|---|
| 1 | CoMFA | 1 | No | 1 | 0 |
| 2 | CoMFA | 1 | Yes | 2 | 0 |
| 3 | CoMFA | 2 | No | 3 | 0 |
| 4 | CoMFA | 2 | Yes | 3 | 0 |
| 5 | CoMSIA | 1 | No | 2 | 0 |
| 6 | CoMSIA | 1 | Yes | 2 | 0 |
| 7 | CoMSIA | 2 | No | 3 | 0 |
| 8 | CoMSIA | 2 | Yes | 2 | 0 |
|
| |||||
| 9 | CoMFA, cLogP | 2 | No | 3 | 0 |
| 10 | CoMFA, LogD | 2 | Yes | 4 | 0 |
| 11 | CoMFA, PSA | 2 | No | 3 | 0 |
| 12 | CoMFA, CMR | 2 | No | 3 | 0 |
| 13 | CoMFA, cLogP, CMR | 2 | No | 3 | 0 |
| 14 | CoMFA, cLogP, PSA | 2 | No | 3 | 0 |
| 15 | CoMFA, PSA, CMR | 2 | No | 4 | 0 |
| 16 | CoMFA, cLogP, PSA, CMR | 2 | No | 4 | 0 |
| 17 | CoMSIA, cLogP | 2 | No | 3 | 0 |
|
| |||||
| 18 | CoMFA | 2 | No | 3 | 3 |
| 19 | CoMFA | 2 | No | 5 | 6 |
| 20 | CoMFA | 2 | No | 5 | 7 |
| 21 | CoMFA | 2 | No | 5 | 8 |
| 22 | CoMSIA | 2 | No | 3 | 6 |
|
| |||||
| 23 | CoMFA (19) Region Focused | 2 | No | 5 | 6 |