QSAR analysis of VEGFR-2 inhibitors based on machine learning, Topomer CoMFA and molecule docking

BMC Chemistry

Table 3 The predicted and actual pIC50 of compounds for model 1

NO.	pIC50		NO.	pIC50		NO.	pIC50
NO.	Actual	Predict	NO.	Actual	Predict	NO.	Actual	Predict
1	6.30	6.31	22	6.98	7.05	43	6.41	5.88
2	6.00	6.14	23	6.94	6.24	44	6.4	6.60
3	6.41	6.39	24	6.93	6.41	45	6.38	7.03
4	6.72	6.72	25	6.92	7.25	46	6.3	6.11
5	6.77	6.98	26	6.91	6.85	47	6.3	7.49
6	6.87	6.74	27	6.89	6.13	48	6.29	7.48
7	6.6	6.82	28	6.87	5.85	49	6.25	6.64
8	6.58	6.81	29	6.84	6.87	50	6.23	6.24
9	6.52	6.37	30	6.77	6.03	51	6.21	6.63
10	7.37	7.40	31	6.74	7.22	52	6.15	6.27
11	7.12	6.89	32	6.73	6.81	53	6.15	7.37
12	7.08	6.78	33	6.72	7.63	54	6.13	6.52
13	6.94	7.15	34	6.7	6.22	55	6.12	6.56
14	6.25	6.45	35	6.67	7.51	56	6.00	6.16
15	6.30	6.25	36	6.63	7.48	57	6.00	6.08
16	6.93	6.70	37	6.60	7.02	58	5.98	6.981
17	7.28	7.31	38	6.58	7.28	59	5.98	6.77
18	7.62	7.37	39	6.56	6.68	60	5.94	6.11
19	7.03	7.12	40	6.56	6.37	61	5.92	5.99
20	7.38	7.41	41	6.52	7.37	62	5.87	6.88
21	5.92	5.81	42	6.46	5.93	63	5.8	6.58

ISSN: 2661-801X