Table 2.
Site of metabolism prediction results, top-k%
|
Data |
Bond |
|
Top-3% |
|
Top-2% |
|
Top-1% |
||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| set | depth | PRW | RASCAL | NB | PRW | RASCAL | NB | PRW | RASCAL | NB | |||
| |
4 |
|
92 |
88 |
81 |
|
83 |
83 |
71 |
|
71 |
71 |
39 |
| 2C9 |
5 |
|
87 |
88 |
81 |
|
86 |
85 |
70 |
|
76 |
75 |
43 |
| |
6 |
|
92 |
90 |
85 |
|
88 |
88 |
74 |
|
77 |
76 |
50 |
| |
4 |
|
92 |
94 |
79 |
|
89 |
88 |
66 |
|
66 |
77 |
53 |
| 2D6 |
5 |
|
93 |
92 |
83 |
|
90 |
91 |
73 |
|
73 |
78 |
45 |
| |
6 |
|
95 |
93 |
78 |
|
91 |
90 |
69 |
|
77 |
78 |
46 |
| |
4 |
|
89 |
89 |
64 |
|
83 |
82 |
51 |
|
67 |
69 |
26 |
| 3A4 |
5 |
|
89 |
85 |
61 |
|
84 |
82 |
47 |
|
69 |
69 |
28 |
| 6 | 89 | 87 | 64 | 85 | 83 | 50 | 72 | 70 | 27 | ||||
Table shows the prediction results in terms of the % of the data sets where a SoM is identified in the top-k predictions (top-k%).