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Table 3 Model evaluation predictive measures.

From: Context-based preprocessing of molecular docking data

Ligand

Preprocessing Strategy

Evaluation

  

Nodes

Correlation

MAE

RMSE

NADH

1

15

0.9536

1.0030

1.3660

 

2

5

0.9512

1.0189

1.4000

 

3

6

0.9483

1.0578

1.4396

 

4

9

0.9513

1.0211

1.3992

PIF

1

22

0.9685

0.3077

0.4071

 

2

19

0.9692

0.3053

0.4022

 

3

22

0.9653

0.3237

0.4264

 

4

19

0.9686

0.3067

0.4060

TCL

1

12

0.9700

0.2396

0.3108

 

2

19

0.9708

0.2364

0.3068

 

3

15

0.9667

0.2508

0.3273

 

4

24

0.9708

0.2369

0.3069

ETH

1

18

0.6086

0.2106

0.2665

 

2

15

0.5999

0.2123

0.2687

 

3

16

0.5566

0.2212

0.2790

 

4

17

0.6047

0.2118

0.2675

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BMC Genomics

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