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Table 3 Accuracy assessments in the e-FReDock scientific workflow for ZINC chemical compounds

From: A selective method for optimizing ensemble docking-based experiments on an InhA Fully-Flexible receptor model

Ligand

Proc. Snap. (%)

TOP10 (%)

TOP20 (%)

TOP30 (%)

TOP100 (%)

TOP200 (%)

91870997

47.23

90.00

90.00

93.00

90.00

86.00

35361468

43.79

100.00

100.00

100.00

99.00

93.50

63349859

44.25

100.00

95.00

93.33

93.00

90.00

12047789

42.64

100.00

100.00

100.00

92.00

88.00

56919632

46.33

100.00

100.00

93.00

85.00

84.00

63479951

35.79

90.00

80.00

80.00

80.00

81.50

53364786

41.11

80.00

75.00

76.67

90.00

89.50

6144048

46.06

100.00

95.00

96.67

96.00

96.00

39532319

47.03

90.00

90.00

90.00

88.00

85.00

34378053

45.02

90.00

95.00

96.67

94.00

92.50

41584161

41.86

90.00

95.00

93.33

89.00

84.00

41584148

42.37

90.00

85.00

86.67

88.00

87.00

1456628

45.20

100.00

95.00

96.67

90.00

89.50

36676865

45.33

100.00

95.00

93.33

95.00

95.00

90914428

43.37

90.00

85.00

86.67

80.00

84.50

63503064

42.09

100.00

100.00

100.00

96.00

93.50

17243209

39.96

90.00

90.00

93.33

95.00

94.50

41584175

57.70

90.00

90.00

90.00

86.00

89.50

23360796

41.48

90.00

85.00

83.33

90.00

87.00

65298323

35.53

100.00

85.00

83.33

80.00

75.00

34378052

42.18

90.00

95.00

96.67

95.00

93.00

9251152

38.69

90.00

95.00

96.67

96.00

95.00

11871395

43.82

100.00

100.00

100.00

98.00

90.50

9197776

43.89

80.00

80.00

73.33

75.00

78.00

90185596

45.59

100.00

85.00

86.67

91.00

90.50

9197790

42.19

90.00

90.00

90.00

74.00

74.00

24000894

42.76

100.00

100.00

100.00

99.00

98.50

39923320

42.05

90.00

95.00

96.67

98.00

98.00

64625806

44.73

80.00

85.00

86.67

90.00

92.50

64040549

44.18

100.00

100.00

100.00

99.00

99.00

64057877

45.66

90.00

95.00

96.67

98.00

97.00

9130690

45.92

100.00

100.00

100.00

98.00

96.00

63479935

35.05

100.00

100.00

96.67

91.00

90.50

63362881

38.35

100.00

90.00

93.33

89.00

87.00

38570167

47.10

90.00

90.00

86.67

87.00

86.00

64074412

46.46

90.00

95.00

93.33

97.00

94.00

64002358

41.70

90.00

95.00

93.33

96.00

94.50

4335232

44.70

80.00

90.00

90.00

88.00

87.50

72047160

46.02

100.00

100.00

93.33

93.00

96.00

9409766

40.57

100.00

100.00

96.67

92.00

92.50

64103060

46.31

100.00

95.00

96.67

92.00

91.00

89608939

43.58

100.00

90.00

86.67

87.00

83.50

2911927

39.10

90.00

90.00

80.00

80.00

79.00

41584155

44.88

90.00

90.00

90.00

94.00

90.50

8323837

43.53

90.00

95.00

96.67

97.00

96.50

64074451

46.88

90.00

85.00

76.67

91.00

88.00

64889693

43.07

90.00

75.00

76.67

76.00

77.00

20285686

40.80

100.00

100.00

100.00

89.00

88.00

15038988

45.65

100.00

100.00

100.00

98.00

97.50

9522091

45.55

90.00

95.00

96.67

94.00

95.50

20836860

45.79

90.00

95.00

96.67

89.00

90.00

6648224

44.68

100.00

100.00

96.67

96.00

94.00

35727540

42.32

100.00

100.00

96.67

96.00

95.50

65298175

39.48

80.00

75.00

83.33

74.00

73.50

11074320

40.34

100.00

100.00

96.67

96.00

96.00

9197821

42.35

90.00

85.00

80.00

73.00

77.00

2924572

39.86

70.00

85.00

86.67

86.00

83.00

8971422

45.14

100.00

100.00

100.00

96.00

95.50

25286217

47.10

100.00

90.00

90.00

89.00

86.50

5200961

39.55

90.00

95.00

90.00

88.00

86.50

14989185

46.13

100.00

100.00

100.00

95.00

95.00

2347739

39.88

100.00

95.00

96.67

91.00

90.50

Average

43.35

93.55

92.58

92.03

90.44

89.44