Table 3.

Predicted affinities of the test set utilizing the CoMFA and three CoMSIA models.

Ligand	Exp.a pIC50	CoMFA		CoMSIA1		CoMSIA2		CoMSIA3
		Pred.b	Resi.c	Pred.	Resi.	Pred.	Resi.	Pred.	Resi.
2	6.620	6.680	0.060	6.701	0.081	6.762	0.142	6.440	−0.180
5	7.917	7.831	−0.086	7.961	0.044	7.813	−0.104	7.820	−0.097
8	7.870	7.870	0.000	8.003	0.133	7.806	−0.064	7.486	−0.384
18	8.357	8.389	0.032	8.362	0.005	8.401	0.044	8.317	−0.040
22	7.690	6.805	−0.885	7.062	−0.628	6.890	−0.800	6.723	−0.967
24	6.923	6.882	−0.041	6.742	−0.181	7.014	0.091	7.247	0.324
26	7.498	7.551	0.053	7.636	0.138	7.632	0.134	7.378	−0.120
30	8.292	8.173	−0.119	8.206	−0.086	8.265	−0.027	8.342	0.050
33	7.038	7.155	0.117	6.949	−0.089	7.135	0.097	7.361	0.323
40	7.535	7.920	0.385	7.906	0.371	7.848	0.313	7.776	0.241
45	5.852	5.947	0.095	5.748	−0.104	6.123	0.271	6.069	0.217
48	5.334	5.814	0.480	5.665	0.331	5.658	0.324	5.530	0.196
52	5.700	5.948	0.248	5.936	0.236	6.095	0.395	6.233	0.533
53	6.942	6.568	−0.374	6.538	−0.404	6.395	−0.547	6.916	−0.026
58	6.172	6.162	−0.010	6.145	−0.027	6.175	0.003	6.190	0.018

^aExp. refers to experimentally measured IC₅₀.

^bPred. refers to predicted IC₅₀.

^cResi. refers to the corresponding difference between the predicted and measured IC₅₀.