Table 3.

EC₅₀ and residual values predicted by generated QSAR models.

No	Mixture ray	pEC50, obs	MLR		SVM		ANN
			pEC50	Residual	pEC50	Residual	pEC50	Residual
Train set
1	TM-CT (R1)	− 0.8165	− 0.5572	− 0.2593	− 0.6507	− 0.1658	− 0.6194	− 0.1971
2	TM-CT (R2)	− 0.6682	− 0.5804	− 0.0878	− 0.6897	0.0215	− 0.6660	− 0.0022
4	TM-CT (R4)	− 0.4468	− 0.6351	0.1882	− 0.4878	0.0409	− 0.3150	− 0.1319
5	TM-CT (R5)	− 0.3630	− 0.6665	0.3035	− 0.4030	0.0399	− 0.3772	0.0141
6	TM-IP (R1)	− 0.9845	− 0.5541	− 0.4304	− 0.7631	− 0.2214	− 0.8837	− 0.1008
7	TM-IP (R2)	− 0.8751	− 0.5895	− 0.2856	− 0.7875	− 0.0875	− 0.8951	0.0201
8	TM-IP (R3)	− 0.8451	− 0.6211	− 0.2240	− 0.7660	− 0.0791	− 0.7518	0.0815
9	TM-IP (R4)	− 0.6703	− 0.6509	− 0.0194	− 0.7101	0.0398	− 0.8377	− 0.0074
11	IP-CT (R1)	− 0.4728	− 0.5352	0.0625	− 0.4326	− 0.0402	− 0.4800	0.0072
12	IP-CT (R2)	− 0.2425	− 0.5328	0.2903	− 0.3112	0.0687	− 0.4272	0.1847
13	IP-CT (R3)	− 0.2315	− 0.5302	0.2987	− 0.1913	− 0.0401	− 0.2280	− 0.0035
15	IP-CT (R5)	− 0.1202	− 0.5224	0.4022	− 0.1611	0.0409	− 0.3251	0.2048
16	DF-TM (R1)	− 0.5350	− 0.4793	− 0.0558	− 0.4671	− 0.0680	− 0.4832	− 0.0518
17	DF-TM (R2)	− 0.7346	− 0.5060	− 0.2285	− 0.6475	− 0.0871	− 0.7074	− 0.0272
18	DF-TM (R3)	− 0.8333	− 0.5352	− 0.2981	− 0.7931	− 0.0402	− 0.8461	0.0129
19	DF-TM (R4)	− 0.8572	− 0.5766	− 0.2806	− 0.9009	0.0437	− 0.8913	0.0341
21	DF-CT (R1)	− 0.4765	− 0.5187	0.0421	− 0.5166	0.0401	− 0.7114	0.2348
22	DF-CT (R2)	− 0.6167	− 0.5040	− 0.1127	− 0.6321	0.0154	− 0.6297	0.0130
24	DF-CT (R4)	− 0.7112	− 0.4792	− 0.2320	− 0.6709	− 0.0403	− 0.6869	− 0.0244
26	DF-IP (R1)	− 0.7446	− 0.4964	− 0.2482	− 0.5827	− 0.1620	− 0.6788	− 0.0658
28	DF-IP (R3)	− 0.3632	− 0.4747	0.1114	− 0.4454	0.0821	− 0.4752	0.1119
29	DF-IP (R4)	− 0.3381	− 0.4684	0.1303	− 0.3930	0.0549	− 0.3918	0.0538
30	DF-IP (R5)	− 0.3172	− 0.4638	0.1466	− 0.3506	0.0334	− 0.3254	0.0081
31	TB-CT (R1)	− 0.5215	− 0.4750	− 0.0465	− 0.5062	− 0.0153	− 0.4255	− 0.0960
33	TB-CT (R3)	− 0.3269	− 0.2882	− 0.0388	− 0.4146	0.0876	− 0.4028	0.0759
34	TB-CT (R4)	− 0.3023	− 0.0806	− 0.2217	− 0.2623	− 0.0400	− 0.2910	− 0.0113
35	TB-CT (R5)	0.1549	0.3138	− 0.1589	0.1894	− 0.0345	0.1515	0.0034
37	TB-DF (R2)	− 0.2778	− 0.3799	0.1021	− 0.2409	− 0.0369	− 0.1893	− 0.0885
38	TB-DF (R3)	− 0.1303	− 0.3000	0.1696	− 0.1703	0.0400	− 0.1070	− 0.0234
39	TB-DF (R4)	0.1692	− 0.1601	0.3293	− 0.0454	0.2146	0.0312	0.1380
40	TB-DF (R5)	0.1976	0.1596	0.0379	0.2377	− 0.0401	0.2256	− 0.0281
42	TB-TM (R2)	− 0.2808	− 0.5013	0.2205	− 0.3616	0.0808	− 0.2349	− 0.0460
43	TB-TM (R3)	− 0.2711	− 0.3444	0.0732	− 0.2310	− 0.0402	− 0.0582	− 0.2130
44	TB-TM (R4)	0.0839	− 0.0754	0.1593	− 0.0171	0.1010	0.1213	− 0.0373
45	TB-TM (R5)	0.3000	0.4177	− 0.1177	0.3407	− 0.0407	0.2460	0.0540
47	TB-IP (R2)	− 0.0538	− 0.2908	0.2370	− 0.3919	0.3381	− 0.2124	0.1586
48	TB-IP (R3)	0.0101	− 0.1059	0.1160	− 0.1696	0.1798	0.0925	− 0.0823
49	TB-IP (R4)	0.1071	0.1819	− 0.0748	0.1470	− 0.0399	0.3173	− 0.2103
Test set
3	TM-CT (R3)	− 0.6414	− 0.6052	− 0.0361	− 0.6267	− 0.0147	− 0.4831	− 0.1582
10	TM-IP (R5)	− 0.6515	− 0.6788	0.0273	− 0.6282	− 0.0233	− 0.6584	0.0069
14	IP-CT (R4)	− 0.1611	− 0.5267	0.3656	− 0.0958	− 0.0653	− 0.0652	− 0.0959
20	DF-TM (R5)	− 0.8717	− 0.6301	− 0.2416	− 0.8661	− 0.0056	− 0.7962	− 0.0755
23	DF-CT (R3)	− 0.6695	− 0.4900	− 0.1795	− 0.7065	0.0370	− 0.6203	− 0.0492
25	DF-CT (R5)	− 0.8911	− 0.4691	− 0.4220	− 0.5335	− 0.3576	− 0.6050	− 0.2861
27	DF-IP (R2)	− 0.6904	− 0.4838	− 0.2066	− 0.5104	− 0.1800	− 0.5779	− 0.1125
32	TB-CT (R2)	− 0.4138	− 0.3920	− 0.0218	− 0.4700	0.0562	− 0.4209	0.0071
36	TB-DF (R1)	− 0.3585	− 0.4199	0.0614	− 0.2758	− 0.0827	− 0.2280	− 0.1305
41	TB-TM (R1)	− 0.3440	− 0.6134	0.2694	− 0.4574	0.1134	− 0.4061	0.0621
46	TB-IP (R1)	− 0.2509	− 0.4142	0.1632	− 0.5470	0.2961	− 0.4852	0.2343
50	TB-IP (R5)	0.3737	0.6341	− 0.2604	0.5577	− 0.1841	0.3686	0.0051