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Table 4 Results of the redocking experiments performed on the Hou dataset. Description as in Table 1

From: Using parallelized incremental meta-docking can solve the conformational sampling issue when docking large ligands to proteins

PDB ID

DoFs

atoms

Vina

Vina100

12 Ă—Vina

24 Ă—Vina

DINC

288 Ă—Vina

DINC best

2W5G

7

38

5.29 ±2.11

3.84 ±2.23

2.20 ±0.72

1.46 ±0.55

1.09 ±0.05

0.84

0.84

3EB1

8

30

5.60 ±0.16

5.72 ±0.03

4.68 ±0.44

4.52 ±0.17

3.01 ±0.57

4.23

1.96

2BVR

9

31

5.78 ±0.87

4.79 ±0.35

4.08 ±0.60

3.69 ±0.61

3.55 ±0.57

3.03

1.90

3AAQ

9

42

2.30 ±0.21

1.76 ±0.70

1.56 ±0.50

0.96 ±0.47

2.07 ±0.10

0.55

0.55

3UIL

10

14

7.78 ±0.59

8.78 ±0.58

6.22 ±0.29

6.30 ±0.15

2.79 ±0.21

3.05

2.56

3USX

12

16

6.78 ±0.25

6.92 ±0.17

5.84 ±0.42

5.45 ±0.61

2.89 ±0.84

2.72

2.05

1G7V

12

29

3.36 ±0.58

5.36 ±0.36

2.34 ±0.41

2.37 ±0.24

2.43 ±0.27

1.87

1.72

3DRI

13

42

8.13 ±0.91

8.51 ±1.17

5.46 ±1.09

4.15 ±0.37

3.46 ±0.45

3.90

2.94

3EAX

14

48

5.93 ±0.63

6.16 ±0.43

5.29 ±0.19

5.20 ±0.45

4.85 ±0.23

4.41

4.29

3R0Y

15

50

4.46 ±0.52

4.86 ±0.05

4.07 ±0.10

3.93 ±0.04

3.85 ±0.10

3.89

3.34

4FNN

16

20

3.87 ±1.01

4.23 ±0.53

2.46 ±0.49

2.31 ±0.40

1.75 ±0.23

1.42

1.42

2BVS

17

42

4.62 ±1.10

4.11 ±0.16

3.31 ±0.60

3.29 ±0.70

3.01 ±0.69

2.06

2.06

3FVH

18

53

4.87 ±0.20

1.46 ±0.20

4.21 ±0.10

3.61 ±0.44

3.07 ±0.29

2.90

2.23

1SH9

18

56

4.73 ±3.16

1.63 ±0.37

1.55 ±0.41

1.39 ±0.17

1.25 ±0.07

0.82

0.82

1STR

20

64

2.73 ±0.86

3.29 ±1.13

2.06 ±0.30

1.74 ±0.24

1.85 ±0.12

1.37

1.37

2CE9

20

68

5.46 ±1.76

6.96 ±0.26

2.70 ±2.05

2.46 ±1.72

1.28 ±0.15

0.86

0.86

3GX0

21

50

5.27 ±0.76

4.12 ±0.79

2.45 ±0.71

2.64 ±1.18

1.76 ±0.10

1.63

1.63

3JZH

21

54

7.13 ±0.31

8.23 ±0.89

6.57 ±0.13

6.61 ±0.12

5.15 ±1.53

4.93

2.48

4E67

22

68

2.54 ±0.86

2.62 ±0.18

1.08 ±0.30

1.12 ±0.21

1.24 ±0.25

0.63

0.63

3H89

23

81

5.18 ±0.91

5.81 ±0.10

3.46 ±0.29

4.00 ±0.98

1.64 ±0.31

2.71

1.33

2HKF

25

70

5.69 ±1.30

3.16 ±0.78

2.62 ±0.88

1.99 ±0.67

1.67 ±0.30

1.25

1.25

4GAH

27

71

6.17 ±2.24

3.34 ±0.74

3.22 ±0.81

2.92 ±0.66

2.08 ±0.24

1.51

1.51

3IFL

27

76

4.35 ±0.32

3.96 ±0.13

3.08 ±0.47

2.33 ±0.31

2.32 ±0.06

1.72

1.72

4EZX

28

72

5.56 ±0.94

6.20 ±0.18

5.27 ±0.68

5.29 ±0.18

3.32 ±0.58

3.29

2.23

3URI

28

79

5.17 ±1.22

2.58 ±0.91

2.15 ±0.28

1.84 ±0.30

1.76 ±0.15

1.45

1.45

1BAI

29

75

3.79 ±1.94

2.20 ±0.25

1.78 ±0.32

1.84 ±0.14

1.74 ±0.09

1.36

1.36

2ER6

30

78

5.75 ±1.84

1.58 ±0.06

2.20 ±0.81

1.65 ±0.16

1.50 ±0.11

1.26

1.26

1M4H

31

76

4.98 ±2.53

2.92 ±0.64

2.29 ±0.35

2.19 ±0.64

2.08 ±0.16

1.51

1.51

average

5.12 ±1.07

4.47 ±0.51

3.36 ±0.53

3.12 ±0.46

2.44 ±0.32

2.18

1.76