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Table 5 Statistical results of 2D QSAR equation generated by MLR method and 3D QSAR models generated by forward stepwise variable selection kNN MFA method for 1,2,3-thiadiazole thioacetanilides derivatives

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

Serial number

Statistical parameter

Results

  

2D QSAR by MLR

3D QSAR by kNN

1

r 2

0.97

2

r _ 2se

0.19

3

q 2

0.94

0.89

4

q _ 2se

0.29

0.26

5

pred_r2

0.62

0.97

6

pred_r2se

0.43

0.15

7

F-test

60.77

8

N

12

18

9

Nearestneighbor

2

10

Degree of freedom

7

15

11

Contributing descriptors

SaasCcount (36.12%)

Quadrupole2 (16.06%)T_2_Cl_6 (16.72%)

XAMostHydrophobicHydrophilicDistance(31.10%)

H_171 (0.429396, 0.437677)

E_587 (−0.026282, –0.019153)