Table 2.

Computational predictions and experimental binding energies (in kcal mol⁻¹)

	Relative predictiona	Relative experimentala
18a	2.2	0.6
18b	1.3	−0.6
18d	1.5	0.7
18e	−0.3	−0.1
18g	1.1	−0.5
18i	1.0	−0.1
18p	1.0	1.6
16	0.9	0.4
22	4.9	4.4
23	3.7	>4.7
25	2.6	2.2

^aAll relative values use the IN17 value as 0 kcal mol⁻¹. As explained in the main text, additional restrained simulation was used to obtain binding free energy for compound 18 g. To within one decimal place, uncertainty for each of the relative predictions is 0.2 kcal mol⁻¹, and uncertainty in the experimental values is 0.1 kcal mol⁻¹. Optimal RMSD is0.8 kcal mol⁻¹, and raw RMSD is 1.1 kcal mol⁻¹