|
Dataset
|
Top-n [%]
|
Rescored [%]
|
All [%]
|
Δ
|
%possible*
|
P
|
R
|
MCC
|
|---|
|
Fpocket predictions
|
|
CHEN11 (CV)**
|
47.9
|
58.8
|
71
|
+10.6
|
47.1
|
0.60
|
0.32
|
0.41
|
|
CHEN11***
|
47.9
|
67.9
|
71
|
+20
|
86.4
|
0.87
|
1.0
|
0.98
|
|
ASTEX
|
58
|
63.6
|
81.1
|
+5.6
|
24.2
|
0.56
|
0.41
|
0.46
|
|
DT198
|
37.5
|
56.2
|
80.2
|
+18.8
|
43.9
|
0.31
|
0.38
|
0.33
|
|
MP210
|
56.6
|
67.7
|
78.8
|
+11.1
|
50
|
0.58
|
0.42
|
0.47
|
|
B48
|
74.1
|
81.5
|
92.6
|
+7.4
|
40
|
0.58
|
0.45
|
0.49
|
|
U48
|
53.7
|
77.8
|
88.9
|
+24.1
|
68.4
|
0.55
|
0.36
|
0.42
|
|
ConCavity predictions
|
|
CHEN11 (CV)**
|
47.9
|
50.7
|
52.3
|
+2.8
|
63.3
|
0.44
|
0.76
|
0.40
|
|
CHEN11***
|
47.9
|
52.3
|
52.3
|
+4.4
|
100
|
0.80
|
0.82
|
0.75
|
|
ASTEX
|
55.2
|
62.9
|
65.7
|
+7.7
|
73.3
|
0.60
|
0.55
|
0.46
|
|
DT198
|
45.8
|
61.5
|
65.6
|
+15.6
|
78.9
|
0.33
|
0.55
|
0.34
|
|
MP210
|
57.4
|
66.1
|
68.2
|
+8.7
|
80.6
|
0.63
|
0.53
|
0.49
|
|
B48
|
66.7
|
77.8
|
81.5
|
+11.1
|
75
|
0.61
|
0.53
|
0.47
|
|
U48
|
64.8
|
74.1
|
77.8
|
+9.3
|
71.4
|
0.58
|
0.46
|
0.43
|
- Abbreviations: P precision, R recall, MCC Matthews correlation coefficient.
-
*percentage of improvement that was theoretically possible to obtain by reordering pockets [ Δ / (All – Top-n)].
-
**cross-validation results.
-
***results where the test set was de facto the same as the training set for the Random Forest classifier (included here only for completeness).
