Table 3 Results of the redocking experiments performed on the LEADS dataset. Description as in Table 1

1UOP

11

32

2.42 ±1.56

1.61 ±0.14

1.07 ±0.10

1.01 ±0.12

1.09 ±0.14

0.62

0.62

2HPL

17

41

2.41 ±0.26

2.41 ±0.43

1.73 ±0.21

1.40 ±0.11

1.62 ±0.33

1.08

1.08

4V3I

18

41

5.44 ±0.67

4.68 ±0.18

4.28 ±0.36

3.58 ±0.90

3.90 ±1.03

2.00

2.00

3OBQ

19

62

4.91 ±2.12

7.87 ±0.47

4.33 ±0.73

4.08 ±0.91

2.67 ±1.02

1.29

1.29

3LNY

20

44

4.26 ±1.31

7.44 ±4.81

2.04 ±0.16

1.88 ±0.07

1.86 ±0.06

1.37

1.37

3D1E

20

45

5.41 ±2.41

5.48 ±2.33

2.30 ±0.61

2.26 ±0.41

1.98 ±0.34

1.27

1.27

2W0Z

20

67

4.16 ±1.47

4.68 ±0.05

3.31 ±1.12

2.64 ±0.38

2.67 ±0.64

1.10

1.10

1SVZ

21

55

3.20 ±1.05

1.70 ±0.51

1.38 ±0.22

1.44 ±0.20

1.40 ±0.04

0.79

0.79

3Q47

22

53

2.75 ±1.55

1.13 ±0.16

1.01 ±0.12

0.95 ±0.09

0.92 ±0.08

0.76

0.76

3IDG

23

53

4.65 ±0.39

2.92 ±0.86

3.09 ±0.16

2.63 ±0.46

1.87 ±0.14

1.75

1.57

3UPV

24

55

4.56 ±0.69

3.64 ±1.57

1.88 ±0.56

1.36 ±0.27

2.33 ±0.80

1.14

1.14

3CH8

24

66

2.70 ±2.29

1.00 ±0.26

0.89 ±0.22

0.86 ±0.13

0.70 ±0.04

0.67

0.60

4Q6H

25

51

8.34 ±0.45

7.89 ±0.23

4.99 ±0.89

5.19 ±1.38

3.93 ±0.20

3.72

1.81

3NJG

26

58

5.01 ±2.77

1.46 ±0.16

1.25 ±0.13

1.25 ±0.09

1.09 ±0.18

1.07

0.99

1ELW

26

60

4.28 ±1.38

4.83 ±0.46

3.42 ±0.29

2.93 ±0.46

3.13 ±0.29

2.31

2.31

4QBR

27

53

2.72 ±0.53

2.42 ±0.44

1.50 ±0.26

1.51 ±0.20

1.37 ±0.16

1.16

1.16

1N7F

27

62

12.46 ±0.79

12.48 ±0.71

9.92 ±1.97

9.96 ±0.39

6.89 ±0.56

6.38

3.77

3MMG

29

60

5.28 ±2.93

1.72 ±0.37

1.58 ±0.35

1.86 ±0.29

1.16 ±0.21

1.16

1.16

2O02

32

68

4.98 ±0.70

5.06 ±0.73

4.32 ±0.65

4.36 ±0.34

2.83 ±0.25

3.18

1.97

3BRL

32

68

7.23 ±0.34

7.15 ±1.27

5.03 ±0.33

4.49 ±0.79

3.36 ±0.57

2.92

1.46

2W10

32

90

8.17 ±2.77

7.52 ±1.32

3.83 ±0.97

3.21 ±0.25

3.16 ±0.69

2.15

2.15

4EIK

34

86

4.06 ±0.96

1.94 ±0.53

1.75 ±0.44

1.81 ±0.25

1.35 ±0.22

0.98

0.98

4DS1

35

77

7.34 ±2.16

7.32 ±2.39

4.49 ±1.89

5.14 ±0.31

1.35 ±0.19

1.17

1.17

1NTV

39

89

5.84 ±0.82

5.67 ±1.22

4.03 ±1.08

4.07 ±0.21

3.92 ±0.58

1.85

1.85

1N12

40

85

10.04 ±2.88

2.75 ±1.21

4.39 ±1.65

3.77 ±1.72

4.05 ±1.57

1.84

1.44

2QAB

41

79

6.22 ±0.74

5.79 ±0.62

4.75 ±0.25

4.52 ±0.37

5.16 ±0.28

3.90

3.90

3DS1

41

95

6.19 ±0.12

5.94 ±0.48

5.15 ±0.32

4.34 ±1.37

3.65 ±1.02

1.73

1.73

1H6W

42

85

11.98 ±0.94

8.19 ±3.88

9.68 ±0.93

10.12 ±0.15

1.57 ±0.20

2.38

1.57

3BFW

43

89

6.52 ±1.72

2.19 ±1.44

2.98 ±0.89

2.64 ±1.18

3.49 ±1.06

1.59

1.41

2XFX

43

90

6.22 ±1.44

4.56 ±1.26

4.30 ±0.99

3.02 ±0.95

2.52 ±0.67

1.72

1.11

4DGY

44

98

6.88 ±0.90

4.96 ±1.13

3.27 ±1.09

4.29 ±0.39

3.39 ±0.96

1.93

1.93

4J8S

50

102

6.04 ±1.36

6.03 ±0.41

5.10 ±0.31

4.72 ±0.23

4.54 ±0.38

4.45

2.96

2B9H

52

101

8.20 ±3.14

8.49 ±2.58

5.39 ±0.48

4.70 ±0.35

4.13 ±0.40

3.56

3.56

5.78 ±1.38

4.82 ±1.05

3.59 ±0.63

3.39 ±0.48

2.70 ±0.46

1.97

1.64