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Table 2 Results of the redocking experiments performed on the Renard 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

2FIB

10

30

2.03 ±0.12

1.34 ±0.24

1.19 ±0.39

1.31 ±0.45

0.81 ±0.13

0.70

0.70

2PQ2

11

26

4.45 ±0.63

4.20 ±0.59

3.52 ±0.61

3.12 ±0.06

3.02 ±0.08

2.66

1.76

1SUA

11

27

2.88 ±0.92

1.85 ±0.29

1.90 ±0.25

1.74 ±0.13

0.98 ±0.10

1.20

0.96

1NVR

12

29

3.24 ±1.02

3.17 ±1.11

1.14 ±0.16

1.20 ±0.19

1.20 ±0.18

0.74

0.74

2FNX

14

29

5.04 ±0.31

4.74 ±0.39

3.92 ±0.36

2.89 ±0.63

2.83 ±0.25

1.60

1.60

1TJ9

14

30

3.66 ±1.17

5.73 ±0.24

2.32 ±0.18

2.13 ±0.13

2.02 ±0.10

1.53

1.53

2DQK

14

33

4.24 ±0.44

3.92 ±0.16

3.51 ±0.34

3.41 ±0.39

2.42 ±0.37

2.00

2.00

1GYB

14

36

2.96 ±1.34

4.22 ±0.39

1.74 ±0.18

1.64 ±0.85

1.02 ±0.15

0.81

0.81

1TK4

15

30

6.66 ±1.25

7.70 ±0.39

4.83 ±0.54

3.46 ±0.92

2.87 ±0.75

2.03

1.78

1NX0

15

32

4.20 ±0.86

3.61 ±0.22

3.45 ±0.03

3.26 ±0.09

3.05 ±0.35

1.21

1.21

1BE9

15

35

4.70 ±1.84

3.41 ±1.86

1.38 ±0.23

1.21 ±0.27

1.25 ±0.23

0.85

0.85

1PAU

16

35

3.22 ±0.10

1.68 ±0.13

1.46 ±0.13

1.47 ±0.17

1.22 ±0.10

1.14

1.01

1IHJ

16

39

4.14 ±1.14

4.77 ±0.42

2.43 ±0.69

2.55 ±0.66

1.83 ±0.25

1.49

1.49

1JQ8

16

40

7.05 ±1.70

6.31 ±0.80

4.55 ±0.63

4.22 ±0.13

1.97 ±0.12

1.89

1.68

2HPL

17

41

3.35 ±0.67

2.60 ±0.40

1.78 ±0.34

1.51 ±0.36

1.52 ±0.35

0.98

0.98

2GNS

18

41

2.53 ±1.17

2.09 ±0.17

1.98 ±0.07

1.64 ±0.30

1.58 ±0.20

1.15

1.15

2D5W

19

37

4.78 ±2.61

1.43 ±0.10

1.38 ±0.08

1.33 ±0.06

1.16 ±0.12

1.14

1.14

1TJK

19

41

8.50 ±0.91

9.35 ±0.72

7.31 ±0.15

6.79 ±1.09

4.28 ±0.15

1.22

1.22

1JWG

19

43

4.95 ±0.51

6.03 ±1.12

3.38 ±0.75

3.38 ±0.76

2.43 ±0.08

2.16

1.78

2DUJ

19

43

3.40 ±0.51

2.99 ±0.27

2.21 ±0.34

2.28 ±0.14

2.24 ±0.06

1.65

1.65

1TG4

19

46

8.97 ±0.37

8.66 ±0.20

7.82 ±0.25

7.78 ±0.11

3.50 ±0.79

0.77

0.77

1SP5

20

46

4.23 ±1.13

5.29 ±0.16

1.69 ±0.65

1.34 ±0.13

1.14 ±0.07

1.01

1.01

1W9E

20

52

5.91 ±1.61

4.59 ±2.54

3.19 ±1.29

2.23 ±0.95

2.32 ±0.54

1.54

1.54

1FCH

21

45

3.82 ±1.32

5.00 ±1.76

1.93 ±0.35

2.03 ±0.60

1.85 ±0.45

1.07

1.07

1BHX

21

46

4.47 ±0.52

4.38 ±0.85

3.36 ±0.66

2.60 ±0.35

2.86 ±0.56

1.33

1.33

2H9M

22

41

4.05 ±0.99

3.33 ±0.62

2.81 ±0.24

2.25 ±0.65

2.46 ±0.03

1.43

1.35

average

4.52 ±0.97

4.32 ±0.62

2.93 ±0.38

2.64 ±0.41

2.07 ±0.25

1.36

1.27