3D-QSAR-Based Pharmacophore Modeling, Virtual Screening, and Molecular Docking Studies for Identification of Tubulin Inhibitors with Potential Anticancer Activity

Table 4

Structures and properties of train and test ligands.

Ligand	Structure	Experimental activity ()	Predicted activity ()	Residual activity	Fitness
1		4.415	4.56	-0.145	2.29
2		5.122	5.62	-0.498	2.87
3		5.339	5.35	0.011	2.90
4		5.513	5.68	-0.167	2.84
5		4.961	4.72	0.241	2.71
6^t		5.633	5.41	0.223	2.86
7^t		4.845	5.05	-0.205	2.75
8		4.922	5.17	-0.248	2.80
9		4.526	4.92	-0.394	2.80
10^t		5.140	5.24	-0.1	2.67
11		5.879	5.73	0.149	2.83
12		4.178	4.11	0.068	2.76
13^t		4.970	5.01	-0.04	2.78
14		5.660	5.36	0.3	2.88
15		4.992	5.35	-0.358	2.69
16		5.037	4.95	0.087	2.68
17		5.479	5.77	-0.291
18		5.254	5.35	-0.096	2.89
19		5.423	5.20	0.223	2.80
20		5.038	4.83	0.203	2.78
21		5.015	5.08	-0.065	2.73
22		6.414	5.82	0.594	2.89
23		4.734	4.79	-0.056	2.70
24		5.498	5.58	-0.082	2.87
25		5.129	5.27	-0.141	2.87
26		5.840	5.58	0.26	2.91
27^t		5.356	5.72	-0.364	2.90
28^t		5.056	4.93	0.126	2.65
29^t		5.376	5.34	0.036	2.88
30		5.460	5.53	-0.07	2.85
31		5.612	5.50	0.112	2.87
32		4.885	4.79	0.095	2.82
33^t		5.393	5.31	0.083	2.81
34		5.149	4.95	0.199	2.73
35^t		6.297	5.63	0.667	2.90
36		5.986	5.44	0.546	2.96
37^t		5.768	5.57	0.198	2.91
38^t		5.640	5.43	0.21	3
39^t		5.492	5.62	-0.128	2.91
40		5.895	5.62	0.275	2.91
41		5.963	5.83	0.133	2.83
42		4.930	5.40	-0.47	2.81
43		5.931	5.83	0.101	2.87
44		5.708	5.89	-0.182	2.87
45		4.594	4.78	-0.186	2.77
46		5.504	5.44	0.064	2.67
47		5.403	5.66	-0.257	2.91
48		5.539	5.55	-0.011	2.91
49		5.824	5.77	0.054	2.89
50		5.074	4.77	0.304	2.21
51		4.919	5.05	-0.131	2.14
52		4.234	4.41	-0.176	2.30
53		4.095	4.14	-0.045	2.26
54		4.459	4.44	0.019	.27
55		4.342	4.13	0.212	2.19
56		4.516	3.90	0.616	2.67
57		4.399	3.96	0.439	2.69
58		4.319	4.27	0.049	2.71
59		3.830	3.89	-0.06	2.68
60		3.734	3.95	-0.216	2.69
61		3.771	4.02	-0.249	2.69
62		3.127	3.77	-0.643	2.74

^tTest.