Skip to main content

Table 1 Fraction (%) of ligands similar to the reference crystal pose based on RMSD

From: Searching for bioactive conformations of drug-like ligands with current force fields: how good are we?

#RotB

#Compounds

0–0.5 Å (%)

0–1 Å (%)

OPLS3

OPLS 2005

MMFFs

AMBER*

OPLS3

OPLS 2005

MMFFs

AMBER*

0

34

100

97

100

100

100

100

100

100

1

77

92

86

88

91

100

99

100

100

2

59

81

68

76

73

98

93

97

97

3

95

69

60

58

77

99

94

92

99

4

131

68

47

53

56

95

86

90

94

5

87

53

38

36

34

97

86

90

84

6

77

30

27

22

26

84

83

79

78

7

47

13

11

13

4

77

66

64

59

8

52

6

6

6

4

62

62

63

54

9

30

0

7

0

0

48

47

43

45

10

18

6

0

6

6

56

44

50

44

11–15

102

0

1

1

0

32

30

28

31