. Author manuscript; available in PMC: 2013 Dec 17.

Published in final edited form as: Bioorg Med Chem. 2011 Mar 1;19(6):10.1016/j.bmc.2011.01.047. doi: 10.1016/j.bmc.2011.01.047

Table 6.

Residuals of test set by PHASE 3D-QSAR

Comp.	Actual ST pIC₅₀	Predicted ST pIC₅₀	Residual
13	5.04	4.86	0.18
23	4.85	4.78	0.07
29	4.60	4.71	−0.11
30	4.77	4.63	0.14
31	4.52	4.25	0.27
38	4.41	4.28	0.13
50	4.80	4.91	−0.11
51	4.20	4.51	−0.31
52	4.28	4.46	−0.18
62	4.00	4.35	−0.35