Table II.

Experimental and predicted pIC₅₀ values obtained by the MLR and SVM models.

Compound	Experimental pIC50	MLR		SVM
		pIC50	Error	pIC50	Error
Emodin	4.33	4.33	0.00	4.21	−0.12
Physicona	3.46	4.45	0.99	4.00	0.54
3	3.93	4.19	0.26	4.05	0.12
4	3.96	3.88	−0.08	3.84	−0.12
5	4.48	4.27	−0.21	4.35	−0.13
6	4.45	3.99	−0.46	4.33	−0.12
7a	4.34	4.29	−0.05	4.41	0.07
8	4.37	4.53	0.16	4.46	0.09
9	4.41	4.57	0.16	4.54	0.13
10	3.63	4.25	0.62	3.93	0.30
11	3.79	3.49	−0.30	3.66	−0.13
12a	4.06	3.76	−0.30	3.97	−0.09
13a	3.51	3.18	−0.33	2.84	−0.67
14	2.64	2.70	0.06	2.77	0.13
15	4.83	4.68	−0.15	4.71	−0.12
16a	4.39	4.20	−0.19	4.09	−0.30
17a	5.14	4.86	−0.28	4.63	−0.51
18	3.04	3.14	0.10	3.16	0.12
19	3.74	3.77	0.03	3.87	0.13
20a	4.83	4.81	−0.02	4.81	−0.02
21	4.42	4.67	0.25	4.66	0.24
22	3.91	3.90	−0.01	3.87	−0.04
23	3.77	3.87	0.10	3.90	0.13
24a	4.38	4.43	0.05	3.91	−0.47
25	4.49	4.12	−0.37	4.16	−0.33
26	4.44	4.39	−0.05	4.31	−0.13
27	4.01	3.96	−0.05	3.93	−0.08
28a	3.81	4.23	0.42	4.07	0.26
29	4.95	4.36	−0.59	4.15	−0.80
30	4.23	4.31	0.08	4.27	0.04
31	4.25	4.25	0.00	4.12	−0.13
32	4.40	4.42	0.02	4.46	0.06
33	4.40	4.25	−0.15	4.28	−0.12
34	3.16	3.62	0.46	3.55	0.39
35	4.65	4.72	0.07	4.56	−0.09
36	4.17	4.17	0.00	4.30	0.13
37a	4.48	4.29	−0.19	4.31	−0.17
38	4.40	4.47	0.07	4.28	−0.12

^aTest set. MLR, multiple linear regression; SVM, support vector machine; IC₅₀, half maximal inhibitory concentration; pIC₅₀, −log(IC₅₀).