. 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 5.

Residuals of training set by PHASE 3D-QSAR

Comp.	Actual ST pIC₅₀	Predicted ST pIC₅₀	Residuals
10	4.60	4.85	−0.25
11	4.85	4.59	0.26
12	4.49	4.53	−0.04
14	4.92	4.84	0.08
15	5.30	4.94	0.36
16	4.45	4.85	−0.4
17	5.15	5.02	0.13
18	4.72	4.66	0.06
19	4.46	4.59	−0.13
20	4.29	4.29	0.00
21	4.74	4.87	−0.13
22	4.79	4.83	−0.04
24	4.88	4.82	0.06
25	5.40	5.40	0.00
26	4.27	4.49	−0.22
27	4.00	4.21	−0.21
28	4.03	4.48	−0.45
32	4.39	4.44	−0.05
33	4.76	4.63	0.13
34	4.62	4.33	0.29
35	4.52	4.44	0.08
36	4.54	4.63	−0.09
37	4.82	4.59	0.23
39	4.23	4.42	−0.19
40	4.12	3.94	0.18
41	4.12	4.15	− 0.03
42	5.04	4.99	0.05
43	4.74	4.79	−0.05
44	4.79	4.79	0.00
45	4.74	4.85	−0.11
46	4.26	4.32	−0.06
47	4.33	4.16	0.17
48	4.26	4.28	−0.02
49	4.96	4.86	0.10
53	4.49	4.46	0.03
54	4.74	4.60	0.14
55	4.23	4.32	−0.09
56	4.40	4.24	0.16
57	4.30	4.37	−0.07
58	4.16	4.10	0.06
59	4.68	4.80	−0.12
61	4.82	4.83	−0.01
63	4.00	4.26	−0.26