Table 5.
F-score of all the data sets using different descriptors or fingerprints
| Data set | Descriptors | Classification Model | ||||
|---|---|---|---|---|---|---|
|
SVM |
Bayesian |
CPAR |
CBA |
CMAR |
||
|
AntiTB |
MDL |
61.82±2.96 |
63.00±2.97 |
70.78±3.51 |
72.06±2.38 |
69.84±2.14 |
|
Properties |
69.50±1.84 |
70.48±1.80 |
63.27±3.10 |
66.09±5.66 |
63.49±2.51 |
|
|
PubChem |
71.08±1.72 |
68.93±2.23 |
74.15±1.75 |
63.62±2.35 |
67.25±1.52 |
|
|
Mutagenicity |
MDL |
74.26±2.87 |
69.07±3.49 |
77.37±5.25 |
77.75±4.89 |
75.48±5.11 |
|
Properties |
70.04±3.99 |
68.82±6.13 |
66.75±2.74 |
75.87±3.58 |
74.57±5.44 |
|
|
PubChem |
72.67±3.80 |
66.41±3.66 |
75.77±4.16 |
76.13±3.91 |
71.91±5.38 |
|
|
hERG |
MDL |
62.62±6.73 |
70.08±9.64 |
72.75±12.26 |
69.20±6.84 |
73.69±9.67 |
|
Properties |
80.82±7.22 |
75.73±13.35 |
72.78±10.39 |
79.65±6.37 |
80.73±8.18 |
|
| PubChem | 60.13±9.98 | 73.18±11.89 | 77.72±9.70 | 74.77±8.28 | 78.03±9.79 | |