Table 5. SVM, MLR and QSAR predicted model.

			SVM		MLR		CoMFA		CoMSIA
Index	Name	pIC50	Predict	Residual	Predict	Residual	Predict	Residual	Predict	Residual
1	PU-02	5.071	5.454	−0.383	5.697	−0.626	5.777	−0.706	5.556	−0.485
2	PU-14	5.454	5.454	0	5.870	−0.416	5.286	0.168	5.606	−0.152
3	PU-23	5.429	5.425	0.004	*5.201	0.228	5.193	0.236	5.581	−0.152
4	PU-26	6.206	*6.100	0.106	6.228	−0.022	*6.025	0.181	*5.592	0.614
5	PU-31	6.408	5.454	0.954	5.679	0.729	5.883	0.525	5.591	0.817
6	PU-33	5.250	5.246	0.004	5.289	−0.039	5.357	−0.107	5.362	−0.112
7	PU-34	5.136	5.144	−0.008	4.913	0.223	5.323	−0.187	5.198	−0.062
8	PU-35	6.339	5.587	0.752	*5.831	0.508	6.049	0.29	6.374	−0.035
9	PU-47	4.819	4.824	−0.005	*5.359	−0.54	4.961	−0.142	4.762	0.057
10	PU-48	6.728	*6.664	0.064	6.654	0.074	*6.226	0.502	*6.12	0.608
11	PU-49	4.885	4.894	−0.009	4.902	−0.017	4.715	0.17	4.784	0.101
12	PU-55	6.657	6.656	0.001	6.501	0.156	6.755	−0.098	6.602	0.055
13	PU-57	4.753	5.174	−0.421	4.828	−0.075	4.89	−0.137	4.79	−0.037
14	PU-58	6.123	*6.177	−0.054	*6.063	0.06	*5.022	1.101	*4.98	1.143
15	PU-59	6.276	6.276	0	6.227	0.049	6.287	−0.011	6.27	0.006
**16	PU21	6.770	5.328	1.442	6.385	0.385	6.161	0.609	7.027	−0.257
**17	PU168	6.553	6.279	0.274	6.515	0.038	6.186	0.367	6.667	−0.114
**18	PU468	6.167	5.441	0.726	6.042	0.125	4.974	1.193	5.027	1.14
**19	PU474	6.495	5.626	0.869	6.639	−0.144	6.238	0.257	6.759	−0.264

*:Test set.

**:Prediction set.