Comp | ΔG bind (Kcal/ mol) | ΔG bind Coulomb | ΔG bind covalent | ΔG bind Vander | ΔG bind H Bond | ΔG bind Lipophilic |
---|---|---|---|---|---|---|
T1 | − 43.97 | − 5.28 | 1.75 | − 31.2 | − 0.2 | − 22.82 |
T2 | − 58.34 | − 9.01 | 2.8 | − 35.81 | − 0.36 | − 25.53 |
T3 | − 54.8 | − 0.21 | 1.96 | − 40.82 | 0 | − 26.21 |
T4 | − 55.42 | 4 | 3.8 | − 44.71 | − 0.02 | − 25 |
T5 | − 60.29 | 7.07 | 2.45 | − 45.31 | − 0.93 | − 15.34 |
T6 | − 59.22 | 1.06 | 2.36 | − 41.45 | − 0.03 | − 27.87 |
T7 | − 65.31 | − 2.54 | 2.82 | − 44.32 | − 0.12 | − 29.21 |
T8 | − 60.19 | − 11.51 | 5.2 | − 48.44 | − 0.28 | − 26.06 |
T9 | − 51.63 | 1.08 | 0.86 | − 38.85 | 0 | − 25.07 |
T10 | − 69.72 | − 9.66 | 2.35 | − 38.92 | − 0.39 | − 30.5 |
T11 | − 48.36 | − 7.72 | 5.26 | − 34.34 | − 0.34 | − 23.76 |
T12 | − 55.56 | − 18.95 | 2.13 | − 34.92 | − 0.81 | − 20.33 |
T13 | − 63.76 | − 16.4 | 6.17 | − 43.65 | − 0.62 | − 23.41 |
T14 | − 65.17 | − 6.53 | 3.71 | − 42.61 | 0 | − 30.64 |
T15 | − 47.29 | − 5.33 | 2.73 | − 33.65 | − 0.16 | − 27.19 |
T16 | − 49.25 | − 5.55 | 1.61 | − 32.61 | − 0.02 | − 19.01 |
T17 | − 73.9 | − 7.23 | 0.92 | − 40.09 | 0 | − 35.43 |
T18 | − 60.45 | 0.05 | 2.16 | − 40.93 | − 0.04 | − 28.36 |
T19 | − 49.74 | − 2.56 | 5.46 | − 40.19 | − 0.13 | − 25.94 |
T20 | − 61.98 | − 9.91 | 1.2 | − 37.41 | − 0.31 | − 26.98 |
T21 | − 64.32 | − 20.33 | 3.66 | − 38.8 | − 0.84 | − 20.33 |
Olaparib | − 121.53 | − 39.94 | 3.54 | − 61.19 | − 1.23 | − 37.94 |
Tamoxifen | − 65.62 | − 11.83 | 7.01 | − 44.73 | − 0.25 | − 41.83 |