Table 2 Energy minimization with the AMMP sp4, MMFF94s and Tff force fields
From: AMMOS: Automated Molecular Mechanics Optimization tool for in silico Screening
Compound | AMMOS, sp4 | MMFF94s | Tff | ||||||
|---|---|---|---|---|---|---|---|---|---|
|  | Eini | Emin | ΔE | Eini | Emin | ΔE | Eini | Emin | ΔE |
raloxifene | 121.08 | 69.82 | 51.26 | 100.49 | 86.18 | 14.31 | 61.27 | 16.42 | 44.85 |
FDI | 119.61 | 66.14 | 53.47 | 32.41 | 23.81 | 8.60 | 59.79 | -1.03 | 60.82 |
thymidine | 99.64 | 60.52 | 39.12 | -40.41 | -58.83 | 18.42 | 22.7 | -1.58 | 24.28 |
PR2 | 156.55 | -14.57 | 171.12 | 19.59 | -43.31 | 62.90 | 146.95 | 10.27 | 136.68 |