Comparison of various methods for validity evaluation of QSAR models

Shayanfar, Shadi; Shayanfar, Ali

doi:10.1186/s13065-022-00856-4

BMC Chemistry

Table 2 Values of the proposed criteria (method 1–5) for external validation of QSAR models

From: Comparison of various methods for validity evaluation of QSAR models

Model	Method 1					Method 2	Method 3	Method 4	Method 5
Model	r² > 0.6	0.85 < K or K´ < 1.15		\(\frac{{\text{r}}^{2}-{\text{r}}_{0}^{2}}{{\text{r}}^{2}}\text{ or }\frac{{\text{r}}^{2}-{\text{r}}_{0}^{^{\prime}2}}{{\text{r}}^{2}}\text{<0.1}\)		\(r_{m}^{2}\) > 0.5	CCC > 0.8	p-value	I^b	II^c	III^d	IV^e	V^f	VI^g
1	0.917	1.00	1.00	0.010	0.000	0.83	0.95	0.14	0.55	0.41	0.81	0.61	1.02	G
2	0.880	1.01	0.98	0.000	0.025	0.86	0.92	0.31	0.77	0.41	0.81	0.61	1.02	G
3	0.715	1.00	1.00	0.000	0.138	0.71	0.84	0.18	1.02	0.17	0.34	0.26	0.43	B
4	0.725	0.98	1.02	0.573	0.047	0.26	0.77	0.23	1.26	0.27	0.55	0.41	0.69	B
5	0.906	1.00	1.00	0.002	0.003	0.86	0.95	0.01	0.49	0.27	0.54	0.40	0.67	G
6	0.892	1.00	1.00	0.015	0.000	0.79	0.94	0.16	0.63	0.27	0.54	0.40	0.67	M
7	0.261	0.98	0.98	0.956	0.800	0.13	0.51	< 0.01	3.31	0.50	1.00	0.75	1.25	B
8	0.444	0.97	1.01	0.506	0.090	0.23	0.66	0.543	1.41	0.46	0.92	0.69	1.15	B
9	0.834	0.74	1.11	0.014	0.020	0.75	0.89	0.08	5.40	1.35	2.70	2.02	3.37	B
10	0.588	1.02	0.98	0.062	0.131	0.48	0.68	0.01	0.54	0.19	0.37	0.28	0.46	B
11	0.748	0.98	1.02	0.336	0.024	0.37	0.75	0.01	0.36	0.19	0.37	0.28	0.46	G
12	0.963	1.05	0.92	0.001	− 0.021	0.93	0.97	0.41	0.14	0.09	0.18	0.14	0.23	G
13	0.372	1.00	0.95	− 0.012	1.786	ND^a	0.57	0.49	2.48	0.70	1.40	1.05	1.74	B
14	0.382	1.01	0.97	0.644	0.189	0.19	0.61	0.30	1.53	0.49	0.98	0.74	1.23	B
15	0.088	1.02	0.97	26.745	13.844	− 0.05	− 0.25	< 0.01	0.72	0.04	0.08	0.06	0.10	B
16	0.818	1.05	0.95	3.105	0.312	− 0.49	0.55	0.16	2.11	0.38	0.75	0.56	0.94	B
17	0.763	1.05	0.94	6.282	0.394	− 0.91	0.43	0.02	2.26	0.38	0.75	0.56	0.94	B
18	0.932	1.01	0.99	0.000	0.004	0.92	0.96	0.14	0.80	0.40	0.79	0.59	0.99	M
19	0.821	1.01	0.98	0.009	0.012	0.75	0.90	0.34	1.44	0.40	0.79	0.59	0.99	B
20	0.703	0.97	1.01	0.270	− 0.300	0.40	0.81	0.02	1.91	0.55	1.09	0.82	1.36	B
21	0.671	0.96	1.02	0.292	− 0.044	0.37	0.79	0.02	2.09	0.55	1.09	0.82	1.36	B
22	0.914	0.99	1.03	0.007	0.268	0.84	0.95	0.90	1.22	0.55	1.09	0.82	1.36	M
23	0.790	0.91	1.09	0.992	0.136	0.09	0.60	< 0.01	1.25	0.47	0.94	0.70	1.17	B
24	0.876	1.00	1.00	0.002	0.035	0.84	0.93	< 0.01	0.50	0.34	0.67	0.50	0.84	G
25	0.866	0.99	1.01	0.059	0.005	0.67	0.92	0.01	0.62	0.34	0.67	0.50	0.84	G
26	0.999	1.00	1.00	0.000	0.000	1.00	1.00	0.65	0.03	0.38	0.75	0.58	0.94	G
27	0.960	0.98	1.02	0.278	0.101	0.46	0.83	0.72	0.03	0.43	0.85	0.64	1.06	G
28	0.995	1.00	1.00	0.000	0.000	0.99	1.00	0.90	0.14	0.26	0.51	0.38	0.64	G
29	0.971	1.00	1.00	0.000	0.000	0.96	0.99	0.93	0.39	0.26	0.51	0.38	0.64	G
30	0.914	1.00	1.00	0.129	0.038	0.60	0.93	0.42	0.47	0.24	0.47	0.35	0.59	M
31	0.994	1.00	1.00	0.002	0.002	0.96	1.00	0.51	0.11	0.24	0.47	0.35	0.59	G
32	0.815	1.03	0.95	0.158	0.017	0.52	0.87	0.61	1.09	0.33	0.66	0.50	0.83	B
33	0.964	1.01	0.99	0.016	0.006	0.85	0.96	0.18	0.48	0.29	0.58	0.44	0.73	G
34	0.966	1.00	1.00	0.001	0.004	0.94	0.98	0.10	0.33	0.29	0.58	0.44	0.73	G
35	0.899	1.02	0.98	0.023	0.001	0.77	0.91	0.81	0.64	0.22	0.43	0.28	0.54	B
36	0.533	1.01	0.98	0.311	0.041	0.32	0.71	0.06	1.33	0.43	0.86	0.64	1.07	B
37	0.659	1.00	1.00	0.191	0.003	0.43	0.80	0.07	1.02	0.43	0.86	0.64	1.07	M
38	0.744	1.00	1.00	0.040	0.014	0.62	0.86	0.38	0.92	0.43	0.86	0.64	1.07	M
39	0.815	1.01	0.99	0.037	0.001	0.67	0.89	0.50	0.79	0.43	0.86	0.64	1.07	G
40	0.658	0.97	1.03	0.278	0.000	0.38	0.77	0.02	0.88	0.22	0.43	0.33	0.54	B
41	0.898	0.99	1.01	0.037	− 0.041	0.73	0.94	0.03	0.66	0.40	0.81	0.60	1.01	G
42	0.855	1.00	1.00	0.179	0.032	0.52	0.89	0.06	0.71	0.40	0.81	0.60	1.01	G
43	0.806	1.00	0.99	0.159	0.014	0.52	0.87	0.01	0.89	0.38	0.76	0.55	0.95	M
44	0.676	0.99	1.00	0.838	0.053	0.17	0.74	0.66	1.19	0.38	0.76	0.55	0.95	B

^a\({\text{r}}^{2}\text{<}{\text{r}}_{0}^{2}\)
^bAAE + 3 × SD
^c0.1 × training set range
^d0.2 × training set range
^e0.15 × training set range
^f0.25 × training set range
G good, MG moderately good, B Bad

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