Table 1 Binding free energies.

From: The role of water in host-guest interaction

Ligand

Deep-LDA

Exp

G1

−6.31 ± 0.06

−5.24

G2

−6.19 ± 0.08

−5.04

G3

−6.27 ± 0.07

−5.94

G4

−2.51 ± 0.07

−2.38

G5

−3.91 ± 0.09

−3.90

G6

−4.97 ± 0.07

−4.52

  1. We show the mean binding free energy ΔG (kcal mol−1) for every ligand and the corresponding experimental value. We calculate ΔG as a weighted block average over the simulations with all Deep-LDA CVs (see the Supplementary Methods for further details).
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