Skip to main content

Table 7 Accuracy of prediction for the carboxyl sites. The accuracy was tested to the <2 to <0.5 ranges. The individual accuracy of the residues is given in the bottom two tables. Figures marked in bold indicate the greatest accuracy.

From: Benchmarking pKa prediction

TOTAL (242)

          
 

AMBER

 

PARSE

 

MCCE

 

UHBD

 

PROPKA

 
  

%

 

%

 

%

 

%

 

%

<2

26

66.67

20

51.28

30

76.92

30

76.92

34

87.18

<1.5

19

48.72

15

38.46

25

64.10

20

51.28

32

82.05

<1

10

25.64

10

25.64

17

43.59

8

20.51

26

66.67

<0.5

6

15.38

4

10.26

8

20.51

3

7.69

14

35.90

SURFACE (209)

          
 

AMBER

 

PARSE

 

MCCE

 

UHBD

 

PROPKA

 
  

%

 

%

 

%

 

%

 

%

<2

17

62.96

13

48.15

10

70.37

19

70.37

22

81.48

<1.5

10

37.04

8

29.63

16

59.26

11

40.74

20

74.07

<1

4

14.81

4

14.81

12

44.44

2

7.41

16

59.26

<0.5

2

7.41

1

3.70

5

18.52

0

0.00

10

37.04

BURIED (33)

          
 

AMBER

 

PARSE

 

MCCE

 

UHBD

 

PROPKA

 
  

%

 

%

 

%

 

%

 

%

<2

9

75.00

9

75.00

11

91.67

11

91.67

12

100.00

<1.5

9

75.00

7

58.33

9

75.00

9

75.00

12

100.00

<1

6

50.00

6

50.00

5

41.67

6

50.00

10

83.33

<0.5

4

33.00

3

25.00

3

25.00

3

25.00

4

33.33