2D, 3D-QSAR and docking studies of 1,2,3-thiadiazole thioacetanilides analogues as potent HIV-1 non-nucleoside reverse transcriptase inhibitors

Organic and Medicinal Chemistry Letters

Table 4 Observed, predicted activity, and residual values of statistically significantly models obtained by MLR & kNN-MFA

ID	Observed activity pEC ₅₀	Predicted activity pEC ₅₀by MLR	Residual values of pEC ₅₀by MLR	Predicted activity of pEC ₅₀by kNN-MFA	Residual values of pEC ₅₀by kNN-MFA
7a1	4.58	4.46	0.12	4.97	−0.39
7a4	4.64	4.59	0.5	4.94	−0.30
7a5^a,b	4.86	4.99	0.13	5.08	−0.15
7a6^a	5.28	4.74	0.46	5.39	−0.11
7a7	5.29	5.33	0.4	4.96	0.33
7b1^a	5.58	5.05	0.53	5.30	0.28
7b2	6	6.038	−0.38	5.74	0.26
7b4^a	5.49	4.80	−0.31	5.40	0.9
7b5^a	5.29	5.68	−0.39	5.65	−0.36
7b6	5.52	5.60	−0.8	5.39	0.13
7b7^a	5.69	5.63	0.6	5.51	0.18
7c1	5.91	6.01	−0.10	5.57	0.34
7c2	5.38	5.20	0.18	5.60	−0.22
7c3^a,b	5.26	5.45	0.19	5.34	−0.8
7c4^b	5.64	5.71	−0.7	5.70	−0.6
7c5^a	5.83	6.43	0.40	5.75	0.8
7d1^a,b	6.92	6.92	0	6.84	0.8
7d2	7.22	6.97	0.25	6.85	0.37
7d3	6.86	6.73	0.13	6.91	−0.5
7d4	6.82	7	0.18	6.93	−0.11
7d5^a	6.69	6.83	−0.14	6.92	−0.23
7d6	7	7.24	−0.24	6.76	0.24