Table 3.
Performance of various Fingerprints and selection-algorithm
| Fingerprints | Selection-algorithm | Descriptors | Threshold | Sensitivity | Specificity | Accuracy | MCC | AUC |
|---|---|---|---|---|---|---|---|---|
|
Estate |
rm-useless |
52 |
0 |
70.23 |
80.6 |
77.53 |
0.49 |
0.82 |
| cfsSubsetEval |
9 |
0.3 |
70.9 |
71.68 |
71.45 |
0.4 |
0.77 |
|
|
Extended |
rm-useless |
1012 |
0 |
62.44 |
92.51 |
83.62 |
0.59 |
0.86 |
| cfsSubsetEval |
25 |
−0.4 |
60.13 |
85.93 |
78.3 |
0.47 |
0.79 |
|
|
Fingerprinter |
rm-useless |
1024 |
0 |
61.99 |
92.36 |
83.37 |
0.58 |
0.86 |
| cfsSubsetEval |
40 |
−0.2 |
63.62 |
85.84 |
79.27 |
0.5 |
0.81 |
|
|
GraphsOnly |
rm-useless |
1024 |
0 |
67.78 |
86.28 |
80.8 |
0.54 |
0.85 |
| cfsSubsetEval |
43 |
0 |
69.86 |
73.71 |
72.57 |
0.41 |
0.78 |
|
|
Pubchem |
rm-useless |
704 |
0 |
63.85 |
92.11 |
83.75 |
0.59 |
0.87 |
| cfsSubsetEval |
27 |
0.4 |
66.59 |
79.76 |
75.86 |
0.45 |
0.8 |
|
|
MACCS |
rm-useless |
159 |
0 |
88.42 |
90.61 |
89.96 |
0.77 |
0.95 |
| cfsSubsetEval |
10 |
0 |
89.83 |
81.72 |
84.12 |
0.67 |
0.87 |
|
|
Substr-count |
rm-useless |
192 |
0 |
93.1 |
87.84 |
89.39 |
0.77 |
0.95 |
| cfsSubsetEval |
16 |
−0.3 |
84.71 |
78.32 |
80.21 |
0.59 |
0.88 |
|
|
Sub-finger |
rm-useless |
192 |
0 |
76.32 |
78.45 |
77.82 |
0.52 |
0.84 |
| cfsSubsetEval |
18 |
0 |
50.71 |
84.44 |
74.46 |
0.37 |
0.74 |
|
|
Klekota-count |
rm-useless |
2273 |
−0.2 |
63.92 |
90.42 |
82.58 |
0.57 |
0.85 |
| cfsSubsetEval |
57 |
0 |
72.31 |
80.82 |
78.3 |
0.51 |
0.82 |
|
|
Klekota-finger |
rm-useless |
2273 |
0 |
61.84 |
92.89 |
83.7 |
0.59 |
0.86 |
| cfsSubsetEval | 51 | 0 | 53.75 | 91.98 | 80.67 | 0.51 | 0.81 |