Table 8.

Details of AutoQSAR predicted activities of investigated compounds compared with the observed activities

s/n	Pubchem ID	Set	Observed pIC50	Predicted pIC50	Residue Error
1	2540	Train	5.5596	6.1479	0.5883
2	2541	Test	5.0246	5.5848	0.5602
3	2577	Test	5.7399	5.3475	− 0.3924
4	2719	Train	5.1451	5.5285	0.3834
5	3108	Train	6.2596	6.2635	0.0039
6	3117	Train	5.3307	5.1813	− 0.1494
7	3194	Test	6.1739	5.1582	− 1.0157
8	4594	Test	4.6786	4.5755	− 0.1031
9	5320	Train	4.3010	4.4479	0.1469
10	5770	Test	5.4685	5.1246	− 0.3439
11	10,177	Test	3.5331	3.9240	0.3909
12	10,207	Train	3.8794	4.1595	0.2801
13	10,215	Train	3.5229	3.9240	0.4011
14	56,704	Train	4.6922	5.0189	0.3267
15	72,172	Train	5.0491	5.0810	0.0319
16	72,281	Train	4.2218	4.0822	− 0.1396
17	92,769	Train	3.9508	4.1210	0.1702
18	148,192	Train	5.1232	4.2480	− 0.8752
19	219,104	Test	4.6698	4.6437	− 0.0261
20	222,284	Train	3.0393	3.7310	0.6917
21	479,503	Train	4.8027	4.3966	− 0.4061
22	644,241	Train	2.4100	2.5835	0.1735
23	3,000,706	Train	6.0706	5.2699	− 0.8007
24	5,281,708	Test	3.9788	4.8750	0.8962
25	5,362,440	Train	4.3652	4.3110	− 0.0542
26	5,479,529	Train	2.0090	2.2547	0.2457
27	11,313,622	Train	5.8097	6.1753	0.3656
28	16,129,778	Train	7.0000	5.7891	− 1.2109
29	17,755,052	Train	5.7351	6.4158	0.6807
30	23,663,996	Train	5.1372	4.6559	− 0.4813
31	23,682,211	Train	3.9400	4.0372	0.0972
32	54,675,779	Train	4.8196	4.1067	− 0.7129
33	135,413,534	Train	4.7780	5.0215	0.2435