Discovery of dual rho-associated protein kinase 1 (ROCK1)/apoptosis signal–regulating kinase 1 (ASK1) inhibitors as a novel approach for non-alcoholic steatohepatitis (NASH) treatment

Table 6 Pharmacophore models’ performance on the test set (Selected model metrics are shown in Bold)

MODEL No	n	TP (ROCK1 + ASK1)*	FP	FN	TN	Se	Sp	ya	e	Acc	DR	f₁	MCC
1	644	36 (16 + 20)	608	3	590	0.923	0.492	0.056	1.773	0.506	1.874	0.105	0.145
2	744	36 (16 + 20)	708	3	490	0.923	0.409	0.048	1.535	0.425	2.257	0.092	0.119
3	172	32 (13 + 19)	140	7	1058	0.821	0.883	0.186	5.901	0.881	0.929	0.303	0.355
4	352	30 (11 + 19)	322	9	876	0.769	0.731	0.085	2.703	0.732	1.052	0.154	0.194
5	302	26 (8 + 18)	277	13	921	0.667	0.769	0.086	2.722	0.766	0.867	0.1520	0.177
6	191	18 (7 + 11)	172	21	1026	0.462	0.856	0.095	3.005	0.844	0.539	0.1572	0.154
7	364	29 (11 + 18)	336	10	862	0.744	0.720	0.079	2.520	0.720	1.033	0.1436	0.177
8	625	36 (16 + 20)	589	3	609	0.923	0.508	0.058	1.827	0.521	1.816	0.108	0.151
9	129	36 (16 + 20)	94	3	1104	0.923	0.922	0.277	8.783	0.922	1.002	0.4260	0.481
10	399	34 (14 + 20)	365	5	833	0.872	0.695	0.085	2.703	0.701	1.254	0.155	0.212
11	57	34 (14 + 20)	23	5	1175	0.872	0.981	0.596	18.919	0.977	0.889	0.708	0.711
12	67	35 (15 + 20)	32	4	1166	0.897	0.973	0.522	16.569	0.971	0.922	0.660	0.672
13	77	36 (17 + 19)	40	3	1158	0.923	0.967	0.474	15.024	0.965	0.955	0.6261	0.647

n is the number of hits selected by the pharmacophore model, TP is the number of true positive, FP is the number of false positive, FN is the number of false negative, TN is the number of true negative, Se is sensitivity, Sp is specificity, Ya is yield of actives, E is enrichment, Acc is accuracy, DR is discrimination ratio, F₁is F₁ score, and MCC is Mathew’s correlation coefficient. *Number of ROCK1 TP + number of ASK1 TP

ISSN: 2661-801X