. 2018 Feb;24(5):576–594. doi: 10.2174/1381612823666170711112510

Table 2.

Pharmacophoric Characteristics of the Training set, pICT₅₀ and ICT₅₀ values, and correlation between the most Significant properties.

Training Set Molecules	A	GF	SF	Ar	pICT₅₀	ICT₅₀
1 (caffeine)	24	9	9	0	0.3188	0.48
2 (xantine)	15	9	8	3	0.3468	0.45
3	39	13	12	6	2.0000	0.01
4	36	13	12	6	1.6990	0.02
5	42	14	13	7	1.5229	0.03
6	45	14	14	8	1.5229	0.03
7	45	15	14	8	1.5229	0.03
8	42	13	13	7	1.3979	0.04
9	33	11	10	4	1.3010	0.05
10	33	11	10	4	1.3010	0.05
11	39	12	12	12	1.3010	0.05
12	36	12	11	11	1.3010	0.05
13	33	13	12	12	1.3010	0.05
14	33	12	11	11	1.0000	0.10
15	30	10	9	9	0.9208	0.12
16	33	11	10	10	0.8861	0.13
17	39	12	12	12	0.8861	0.13
18	39	13	12	12	0.8239	0.15
19	30	10	10	10	0.7959	0.16
20	30	10	10	10	0.6990	0.20
21	24	9	8	8	0.6198	0.24
	A	GF	SF	Hyd	pICT₅₀
A	1.000000	0.904527	0.934078	0.974591	0.767452	-
GF		1.000000	0.962751	0.933680	0.800355	-
SF			1.000000	0.960847	0.738313	-
Hyd				1.000000	0.747840	-
pICT₅₀					1.000000	-