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. Author manuscript; available in PMC: 2021 Oct 5.
Published in final edited form as: J Chem Inf Model. 2021 Sep 15;61(9):4145–4151. doi: 10.1021/acs.jcim.1c00747

Table 1.

Statistics of ΔΔGbind comparisons with the experimental data.

Force Field R2 MUE (kcal/mol) RMSE (kcal/mol)
FF-1a 0.21 0.99 1.31
FF-2b 0.20 1.33 1.79
FF-3c 0.35 0.87 1.05
a

AMBER-TI FF19SB + GAFF2.1 + OPC.

b

AMBER-TI FF14SB + GAFF1.8 + SPC/E.14

c

FEP+/OPLS 2.1 + Spc.54