SpringerPlus

Table 1 Training and test set molecules with their observed and predicted activities

From: In silico screening for identification of novel β-1,3-glucan synthase inhibitors using pharmacophore and 3D-QSAR methodologies


Compound	R	pIC₅₀ observed	pIC₅₀ Predicted	Fitness score^c	Set
1		6.39	6.38	2.74	Test
2		6.20	6.30	2.9	Test
3		6.37	6.31	2.92	Training
4		6.38	6.33	2.56	Training
5^a		7.13	7.07	2.72	Training
6^a		6.79	9.94	2.71	Test
7^a		6.66	6.61	3	Training
8		6.09	6.37	2.79	Training
9^a		6.54	6.61	2.81	Training
10^a		7.10	7.06	2.85	Training
11^b		4.64	4.53	2.06	Training


Compound	R	pIC₅₀ observed	pIC₅₀ predicted	Fitness score	Set
12^a		6.70	6.74	2.95	Training
13	–CH3	5.66	5.95	2.23	Test
14		5.89	5.97	2.78	Training
15		5.77	5.99	2.85	Training


Compound	R	pIC₅₀ observed	pIC₅₀ predicted	Fitness score	Set
16^b		5.33	5.18	2.08	Test
17		5.65	5.64	2.33	Training
18^a		6.74	6.43	2.95	Training
19		5.64	5.62	0.81	Training
20		5.82	5.50	2.26	Test
21^a		6.92	7.04	2.76	Training
22		5.96	6.04	2.31	Training
23^b		5.52	5.46	2.21	Training
24		6.27	5.87	2.34	Test
25		6.04	6.00	2.22	Test


Compound	R	pIC₅₀ observed	pIC₅₀ predicted	Fitness score	Set
26	H	6.04	6.09	2.11	Training
27^b		5.38	5.38	2.7	Training


Compound	R	R1	pIC₅₀ observed	pIC₅₀ predicted	Fitness score	Set
28		H	6.38	6.21	2.79	Training
29		H	5.96	6.16	2.78	Training
30		F	6.21	6.20	2.78	Test
31		F	6.22	6.14	2.78	Training


Compound	R	pIC₅₀ observed	pIC₅₀ predicted	Fitness score	Set
32		5.66	5.71	2.52	Training
33^b		5.55	5.56	2.81	Training


Compound	R	pIC₅₀ observed	pIC₅₀ predicted	Fitness score	Set
34^b		5.05	5.09	2.33	Training
35^b		5.21	5.31	2.84	Training
36		6.00	6.16	2.87	Test
37		6.28	6.33	2.87	Training
38		6.21	6.14	2.86	Training
39^a		6.6	6.32	2.86	Test
40		6.58	6.32	2.86	Training
41		6.04	5.86	2.87	Training
42		5.72	5.83	2.87	Training

^aActive pharm set
^bInactive pharm set
^cFitness score measures the alignment of the pharmacophore site points of matching compounds to those of the hypothesis. The reference ligand for the hypothesis having an exact match has a perfect fitness score of 3.0
Indicates the position for R substitution

Back to article page