Table 4.
The overall correlation R2 for four CSAR target sets calculated based on 5 score functions GBVI/WSA, LDG, ASE, ADG, and AHB for the hand modified (a) and XModeScore (b) chosen structures
| GBV | LDG | ASE | ADG | AHB | |
|---|---|---|---|---|---|
| CDK2 | 0.71 (184)a, 0.73(192)b | 0.48 (41), 0.52(53) | 0.28 (115), 0.27 (108) | 0.35 (46), 0.47 (96) | 0.67 (16), 0.67 (16) |
| ERK2 | 0.81 (76)b | 0.53 (47) | 0.42 (20) | 0.57(36) | 0.76 (29) |
| uPA | 0.74 (25)a, 0.81 (37)b | 0.78 (18), 0.80 (21) | 0.38 (23), 0.41 (32) | 0.24 (71), 0.28(100) | 0.60 (13), 0.61 (15) |
| CHK1 | 0.77 (18)b | 0.49 (20) | 0.34 (10) | 0.34 (10) | 0.42 (27) |
The percent change in correlation (R2) after QM/MM refinement as compared to the conventional PHENIX refinement is given in parenthesis
Highest values in correlation and percent improvement are highlighted in bold