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. 2023 Apr 13;21:2579–2590. doi: 10.1016/j.csbj.2023.04.008

Table 3.

Results from the molecular docking assays.

TREM-1 / actin TREM-1 / PGLYRP1 TREM-1 / Hsp70 TREM-1 / APOA1
HawkDock's ∆G -37.38 kcal/mol -68.39 kcal/mol 14.49 kcal/mol -21.09 kcal/mol
Prodigy's ∆G -7.4 -9.3 -7.2 -6.2
Prodigy's Kd (36.5 °C) 6.4e-06 2.9e-07 7.8e-06 4.3e-05
PYDOCK_TOT (−60 a −5) -17.643 -28.518 -0.254 13.142
VDW (−200 a −50) -48.749 -63.885 -24.858 -8.202
HBOND (−15 a −1) -3.72 -5.46 -6.21 -8.09
FA_ATR (−100 a −20) -24.716 -38.314 -34.739 -37.849
ELE (−60 a 0) -13.78 -25.822 -7.756 -8.836
DESOLV (−30 a 20) 1.012 3.692 9.988 22.799