Comp | Glide score | Glide EvdW | XP H Bond | Glide emodel | G Rotatable bonds | Glide ecoul |
---|---|---|---|---|---|---|
T1 | − 3.723 | − 30.679 | 0 | − 43.735 | 1 | − 1.373 |
T2 | − 4.355 | − 33.583 | 0 | − 47.977 | 3 | − 2.751 |
T3 | − 4.187 | − 39.2 | 0 | − 48.686 | 3 | 0.462 |
T4 | − 4.112 | − 38.044 | 0 | − 53.766 | 4 | − 1.604 |
T5 | − 4.323 | − 41.715 | 0 | − 66.406 | 5 | − 3.925 |
T6 | − 4.045 | − 38.565 | 0 | − 52.939 | 5 | 0.707 |
T7 | − 4.342 | − 40.712 | 0 | − 56.312 | 6 | − 0.095 |
T8 | − 5.873 | − 44.333 | − 0.539 | − 66.103 | 5 | − 3.091 |
T9 | − 4.192 | − 37.756 | 0 | − 51.971 | 4 | 0.225 |
T10 | − 4.674 | − 37.194 | 0 | − 51.666 | 3 | − 3.082 |
T11 | − 3.909 | − 32.69 | 0 | − 49.102 | 4 | − 2.995 |
T12 | − 5.938 | − 34.531 | − 0.539 | − 55.861 | 4 | − 4.798 |
T13 | − 5.343 | − 40.198 | − 0.971 | − 63.475 | 4 | − 6.149 |
T14 | − 4.585 | − 39.039 | 0 | − 53.036 | 3 | 0.27 |
T15 | − 3.828 | − 33.566 | 0 | − 45.797 | 4 | − 1.594 |
T16 | − 4.291 | − 33.122 | 0 | − 46.571 | 3 | 0.024 |
T17 | − 4.944 | − 38.34 | 0 | − 56.241 | 3 | − 1.871 |
T18 | − 4.004 | − 39.049 | 0 | − 53.025 | 3 | 1.283 |
T19 | − 4.355 | − 36.235 | 0 | − 47.701 | 3 | − 0.252 |
T20 | − 4.556 | − 33.874 | 0 | − 50.684 | 3 | − 1.825 |
T21 | − 6.357 | − 35.848 | − 1.571 | − 64.252 | 5 | − 8.412 |
Olaparib (Std) | − 13.523 | − 54.374 | − 2.8 | − 114.487 | 6 | − 16.488 |
Tamoxifen (Std) | − 5.045 | − 36.865 | 0 | − 56.406 | 8 | − 2.306 |