Table 3.

Experimental versus calculated free energies of binding for the best model, Model 8

Compound	Experimental ΔG (kJ/mol)∗	Calculated ΔG (kJ/mol)†	Error (kJ/mol)
TH1	−26.3	−27.0	−0.7
TH2	−27.5	−23.6	3.9
TH3	−31.0	−32.6	−1.6
TH4	−28.9	−35.3	−6.4
TH5	−38.1	−34.0	4.1
TH6	−37.1	−35.0	2.1
TH7	−37.6	−34.5	3.1
TH8	−35.8	−36.4	−0.5
TH9	−43.0	−43.2	−0.2
TH10	−31.9	−34.7	−2.8
TH11	−28.6	−29.7	−1.1
TH12	−30.2	−28.9	1.3

^∗Calculated from IC₅₀ values.

^†Calculated using Eq. 1, in which the ensemble averages are calculated as a weighted sum over different simulations. The relative weights for simulation are given in Table 4.