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Table 3 Estimated and experimental activity of the training set

From: Lead generation of UPPS inhibitors targeting MRSA: Using 3D-QSAR pharmacophore modeling, virtual screening, molecular docking, and molecular dynamic simulations

Name

Experimental activity

Estimated activity

Fit value

T1

0.04

0.0894

6.8886

T2

0.06

0.0482

7.1567

T3

0.07

2.2388

5.4900

T4

0.11

0.0868

6.9013

T5

0.11

0.1986

6.5419

T6

0.12

0.0703

6.9926

T7

0.14

0.1214

6.7557

T8

0.16

0.2673

6.413

T9

0.2

0.1177

6.7691

T10

0.2

0.2184

6.5008

T11

0.3

0.4343

6.2022

T12

0.5

0.4190

6.2178

T13

0.8

0.9777

5.8498

T14

1.1

0.5721

6.0825

T15

1.3

2.8485

5.3854

T16

1.8

1.0760

5.8082

T17

2

7.3483

4.9739

T18

2.1

1.7426

5.5988

T19

2.5

2.6886

5.4105

T20

3.5

2.3478

5.4694

T21

4.2

2.2259

5.4925

T22

8.5

3.3608

5.3136

T23

8.8

1.8356

5.5763

T24

24

12.455

4.7447

T25

35

16.954

4.6108