Table 3.

The Molecular formula, pIC₅₀, Predicted pIC₅₀, the residual values and binding energy for the studied molecules.

S/No	Molecular formula	pIC50	Predicted pIC50	Residuals	Binding energy (kcal/mol)
1	C25H29N7S	6.537752	6.675639	-0.13789	-9.3
2	C25H27N7S	6.516413	6.369865	0.146548	-9.5
3	C26H29N7S	6.180522	6.347182	-0.16666	-9.4
4	C27H31N7S	7.29073	7.213299	0.077431	-9.9
5	C27H31N7OS	7.37059	7.429651	-0.05906	-9.1
6	C28H33N7OS	7.319664	7.329735	-0.01007	-9.1
7	C26H30N6O2S	7.353596	7.636959	-0.28336	-9.6
8	C27H33N7OS	6.302074	6.453033	-0.15096	-9.7
9	C29H35N7OS	7.531653	7.149655	0.381998	-9.6
10	C28H32N6O2S	6.854493	6.95115	-0.09666	-10.1
11y	C26H29FN6O2S	7.289037	7.289037	0.065794	-9.3
12	C26H29FN6O2S	7.320572	6.295373	0.079107	-9.4
13	C25H29N7OS	6.668573	5.973654	0.3732	-9.2
14	C25H27N7OS	5.788399	6.109828	-0.18526	-9.8
15	C26H29N7OS	6.076601	7.001534	-0.03323	-9.5
16	C27H31N7OS	7.189096	7.365658	0.187562	-10.2
17y	C27H31N7O2S	6.386581	6.386581	0.386269	-10.3
18y	C28H33N7O2S	6.571379	6.571379	0.3376	-9.2
19	C26H30N6O3S	7.298432	7.298432	-0.06723	-9.4
20y	C27H33N7O2S	5.876377	5.876377	-0.2037	-9.5
21	C29H35N7O2S	5.890219	5.890219	-0.2963	-9
22	C28H32N6O3S	6.069204	6.069204	0.003431	-10.4
23	C26H29FN6O3S	6.445269	6.445269	0.057485	-9.7
24y	C26H29FN6O3S	6.257196	6.257196	0.066387	-9.7
25	C25H28N8S	5.053911	5.053911	0.092906	-9.1
26	C27H32N8S	6.286258	6.286258	-0.14532	-9.5
27y	C27H32N8OS	6.301378	6.301378	0.300808	-9.7
28	C28H33N7OS	6.97265	6.97265	0.232312	-9.0
29y	C27H32N8OS	5.628323	5.628323	0.590811	-9.9
30y	C28H33N7O2S	6.363412	6.363412	-0.39023	-9.0
Gefitinib	C22H24ClFN4O3	33.3	5.505041	-1.97251	-8.0

^y = Test set.