3D-QSAR Study on a Series of VEGFR-2 Kinase Inhibitors: 3-Pyrrole Substituted Indolin-2-Ones Compounds

Table 2

Statistical results of the various SOMFA models.

Model no.	Alignment	Charge	Resolution of grid (́Å)	𝑐1	𝑠	𝐹	𝑟^2	𝑟^2CV	𝑟^2pred
1	(A)	AM1	0.5	0.475	0.5685	28.36	0.4698	0.4541	0.5062
2	(A)	AM1	1.0	0.590	0.5650	29.10	0.4763	0.4603	0.5125
3	(A)	AM1	1.5	0.465	0.5739	27.23	0.4597	0.4434	0.4972
4	(A)	PM3	0.5	0.710	0.5721	27.60	0.4631	0.4491	0.5039
5	(A)	PM3	1.0	0.758	0.5672	28.63	0.4722	0.4577	0.5113
6	(A)	PM3	1.5	0.661	0.5779	26.39	0.4520	0.4374	0.4952
7	(A)	MNDO	0.5	0.838	0.5731	27.39	0.4612	0.4472	0.5066
8	(A)	MNDO	1.0	0.869	0.5678	28.49	0.4710	0.4567	0.5141
9	(A)	MNDO	1.5	0.805	0.5798	26.01	0.4484	0.4336	0.4984
10	(B)	AM1	0.5	0.513	0.5267	38.31	0.5449	0.5281	0.6322
11	(B)	AM1	1.0	0.510	0.5272	38.17	0.5440	0.5263	0.6329
12	(B)	AM1	1.5	0.432	0.5294	37.61	0.5403	0.5208	0.6316
13	(B)	PM3	0.5	0.613	0.5323	36.84	0.5352	0.5223	0.6306
14	(B)	PM3	1.0	0.630	0.5346	36.26	0.5312	0.5177	0.6297
15	(B)	PM3	1.5	0.553	0.5395	35.02	0.5225	0.5073	0.6326
16	(B)	MNDO	0.5	0.584	0.5343	36.33	0.5317	0.5169	0.6254
17	(B)	MNDO	1.0	0.595	0.5356	35.99	0.5294	0.5137	0.6246
18	(B)	MNDO	1.5	0.511	0.5416	34.50	0.5188	0.5006	0.6213
19	(C)	AM1	0.5	0.409	0.5210	39.86	0.5547	0.5171	0.6125
20	(C)	AM1	1.0	0.427	0.5165	41.11	0.5623	0.5267	0.6236
21	(C)	AM1	1.5	0.345	0.5215	39.71	0.5537	0.5112	0.6124
22	(C)	PM3	0.5	0.467	0.5226	39.43	0.5520	0.5159	0.6043
23	(C)	PM3	1.0	0.480	0.5176	40.82	0.5605	0.5263	0.6159
24	(C)	PM3	1.5	0.420	0.5244	38.92	0.5488	0.508	0.6020
25	(C)	MNDO	0.5	0.407	0.5216	39.70	0.5537	0.5164	0.6099
26	(C)	MNDO	1.0	0.426	0.5172	40.92	0.5612	0.5255	0.6208
27	(C)	MNDO	1.5	0.346	0.5225	39.44	0.5521	0.5093	0.6089

𝑟²: Non-cross-validated correlation coefficient; 𝑟²_CV: cross validated correlation coefficient; 𝐹: 𝐹-test value; 𝑠: standard error of estimate; 𝑐₁: mixing coefficient of SOMFA model. 𝑟²_pred: predictive 𝑟².