Table 1

Experimental and predicted binding affinities for external test set (isomeric mixtures)

Compound	pK_i		Average of Predicted pK_i (B)	Difference (^‖A–B^‖)
Compound	Experimental (Mixtures, A)	Predicted (Isomers)	Average of Predicted pK_i (B)	Difference (^‖A–B^‖)
BMY181331	6.34	R: 6.05	5.96	0.38
BMY181331	6.34	S: 5.87	5.96	0.38
BMY43675	6.39	R: 5.43	5.53	0.86
BMY43675	6.39	S: 5.62	5.53	0.86
BMY44521	5.76	Z: 5.72	5.64	0.12
BMY44521	5.76	E: 5.55	5.64	0.12
Iloprost	7.37	R: 7.17	7.25	0.12
Iloprost	7.37	S: 7.33	7.25	0.12
Nileprost	5.12	R: 6.90	7.01	1.89
Nileprost	5.12	S: 7.12	7.01	1.89