Table 4.
Results obtained from RAW5000 conformers
| Set or subset | Ri (major) | Ri (moderate) | Ri (minor) | Rtotal | Seriously misplaced | Rank, best | Rank, highest |
|---|---|---|---|---|---|---|---|
| PK5 | 0.6 | – | – | 0.6 | 0 | 2 | 1 |
| FABP | 0.3, 0.6, 1.5, 1.7 | – | – | 1.5 | 0 | 5 | 1 |
| NEP | 1.6, 0.4, 0.5 | 0.4 | – | 1.2 | 0 | 2 | 1 |
| DHFR | 0.4 | 1.3 | 0.2, 0.2 | 2.0 | 0 | 2 | 2 |
| Chk1 | 0.5 | 1.2, 1.0 | 0.3, 2.1 | 1.2 | 0 | 1 | 1 |
| NEU | 0.7, 0.3 | 0.4 | 0.9, 0.6, 0.9 | 0.8 | 1 | 4 | 1 |
| CA | 1.3, 0.5 | 1.6, 1.6 | 1.4 | 1.8 | 2 | 4 | 4 |
| ADA/1a | – | 0.6, 0.5, 0.3, 0.7, 1.1 | 1.9 | 1.3 | 0 | 1 | 1 |
| ADA/2 | 0.9, 0.7, 0.2, 1.3 | 0.2, 0.2 | – | 1.9 | 0 | 18 | 1 |
| ADA/3 | 0.9, 0.8, 0.7, 1.7 | 0.1, 0.2 | – | 2.5 | 0 | 3 | 3 |
| HSP/1 | 0.5, 0.7, 0.2 | 0.2, 0.2, 0.9 | 0.2 | 1.0 | 0 | 5 | 1 |
No satisfactory solutions were obtained for ADA, HSP, HSP/2; AChE, AChE/1, AChE/2
aObtained by stepwise method