QSAR modeling, molecular docking, dynamic simulation and ADMET study of novel tetrahydronaphthalene derivatives as potent antitubercular agents

Beni-Suef University Journal of Basic and Applied Sciences

Table 1 Statistical parameters of QSAR model 1, 2, 3 and 4

Statistical parameters	Threshold value	QSAR Model 1	QSAR Model 2	QSAR Model 3	QSAR Model 4
Fitting criteria
R²	> 0.60	0.9103	0.8747	0.8680	0.8303
S	< 0.30	0.1422	0.1654	0.1698	0.1895
R²_adj	> 0.60	0.8900	0.8512	0.8432	0.8046
R² – R²_adj	< 0.30	0.0203	0.0235	0.0248	0.0257
LOF	< 0.30	0.0391	0.0468	0.0494	0.0550
RMSE_tr	Better < 0.3	0.1268	0.1498	0.1538	0.1743
CCC_tr	> 0.85	0.9530	0.9332	0.9293	0.9073
F	Higher than the theoretical value	44.9295	37.2277	35.0570	32.3028
Internal validation criteria
Q²_loo (r²_cv)	> 0.50	0.8629	0.8205	0.8274	0.7642
R² – Q²_LOO	< 0.30	0.0473	0.0542	0.0406	0.0661
Q²_LMO	> 0.50	0.8333	0.7836	0.7526	0.7473
RMSE_cv	< 0.30	0.1567	0.1793	0.1759	0.2055
R²_Yscr	< R² (smallest is better)	0.1837	0.1578	0.1540	0.1300
Q2_Yscr	< Q² (smallest is better)	− 0.4265	− 0.3807	− 0.4455	− 0.2260
External validation criteria
R²_ext	> 0.60	0.7229	0.6696	0.6056	0.7751
RMSE_ext	< 0.30	0.2357	0.2349	0.2349	0.1922
Q2-F1	> 0.70	0.5776	0.5803	0.5804	0.7190
Q2-F2	> 0.70	0.5590	0.5618	0.5619	0.7067
Q2-F3	> 0.70	0.6900	0.6920	0.6921	0.7938
CCC_ext	> 0.85	0.8282	0.8106	0.7107	0.8720
r²m aver	> 0.50	0.5578	0.5419	0.3699	0.6769
Δr²m	< 0.20	0.2531	0.1841	0.3567	0.1894
K’ (pred by model equation)	0.85 < k or k’ < 1.15	0.9961	0.9988	1.0102	1.0040
K(pred by model equation)	0.85 < k or k’ < 1.15	1.0021	0.9994	0.9883	0.9949