Table 6.

The IC₅₀ value (Actual vs predicted) generated by atom-based and field-based 3D-QSAR model using PLS factor 4.

N.	Ligand	QSAR set (A.B.)	Observed activity	Predicted activity (A.B)	QSAR set (F.B)	Predicted activity (F.B)
1	15b	Training	8.301	6.70	Training	8.49
2	13b1	Training	8.222	6.91	Training	8.18
3	20c1	Training	8.222	7.50	Training	8.32
4	20d1	Training	8.222	8.16	Training	8.17
5	20E_1	Test	8.222	8.16	Test	7.88
6	22c1	Training	8.222	7.29	Test	7.26
7	22d1	Training	8.155	8.12	Training	8.16
8	18g	Test	8.097	7.92	Training	8.01
9	20h1	Test	8.046	7.17	Test	7.47
10	18b1	Training	7.921	7.76	Training	8.05
11	22E_1	Training	7.796	7.85	Training	7.60
12	20f1	Training	7.699	7.50	Training	7.88
13	18a1	Training	7.678	7.69	Training	7.73
14	16c1	Training	7.602	7.29	Training	7.29
15	19	Training	7.569	7.60	Test	7.76
16	18c1	Training	7.523	7.66	Test	7.43
17	18h	Training	7.481	7.25	Training	7.32
18	18d1	Test	7.468	7.35	Training	7.62
19	20a1	Training	7.432	7.52	Training	7.53
20	20g1	Training	7.409	7.42	Test	7.16
21	21	Training	7.409	7.43	Training	7.23
22	22b1	Training	7.337	7.30	Training	7.16
23	22a1	Training	7.276	7.28	Training	7.41
24	16a	Training	7.02	6.89	Training	6.92
25	15a	Test	6.987	6.87	Training	6.69
26	18j	Training	6.975	6.34	Test	6.62
27	20b1	Training	6.788	6.64	Training	6.99
28	18b	Training	6.674	6.76	Test	6.24
29	16b	Training	6.62	6.38	Training	6.23
30	16b1	Training	6.521	6.35	Training	6.18
31	19e	Test	6.502	6.60	Training	6.48
32	19d	Training	6.356	6.27	Training	6.31
33	18i	Training	6.334	6.32	Training	6.33
34	18c	Test	6.162	6.25	Test	5.16
35	19a	Training	6.093	6.29	Training	5.99
36	13a1	Training	5.728	6.01	Training	5.86
37	18d	Training	5.614	5.57	Test	6.09
38	18e	Training	5.127	5.03	Test	4.65
39	16a1	Training	5.114	6.72	Training	5.23
40	18a	Training	4.301	4.18	Test	5.70
41	18f	Training	4.301	5.47	Training	4.45
42	18k	Test	4.301	5.69	Training	4.37
43	19b	Training	4.301	5.23	Training	4.44

A.B.: Atom based; F.B.: Field based