Table 4.
Summary of cluster analysis showing the number of compounds correctly predicted by QSAR and LLNA when compared to the human data.
| Sensitizers | Non-sensitizers | |||||
|---|---|---|---|---|---|---|
|
|
||||||
| Cluster |
Human
data |
QSAR |
LLNA
data |
Human
data |
QSAR |
LLNA
data |
| 1 | 4 | 2 | 3 | 4 | 4 | 1 |
| 2 | 4 | 4 | 3 | 2 | 0 | 2 |
| 3 | 2 | 1 | 2 | 4 | 4 | 0 |
| 4 | 5 | 3 | 4 | 0 | - | - |
| 5 | 3 | 2 | 3 | 4 | 3 | 2 |
| 6 | 4 | 1 | 4 | 2 | 2 | 1 |
| 7 | 4 | 2 | 3 | 2 | 2 | 2 |
| 8 | 1 | 0 | 1 | 3 | 3 | 0 |
| 9 | 3 | 1 | 2 | 1 | 0 | 0 |
| 10 | 3 | 2 | 3 | 1 | 1 | 1 |
| 11 | 2 | 2 | 2 | 2 | 0 | 1 |
| 12 | 3 | 1 | 3 | 1 | 1 | 1 |
| 13 | 3 | 2 | 3 | 1 | 1 | 1 |
| 14 | 2 | 0 | 1 | 5 | 5 | 0 |
| 15 | 1 | 0 | 1 | 2 | 1 | 1 |
| 16 | 0 | - | - | 3 | 1 | 2 |
| 17 | 3 | 3 | 0 | 0 | - | - |
| 18 | 3 | 3 | 3 | 0 | - | - |
| 19 | 5 | 5 | 5 | 1 | 0 | 1 |
| 20 | 3 | 3 | 3 | 2 | 1 | 1 |
| 21 | 1 | 0 | 1 | 4 | 4 | 4 |
| 22 | 3 | 3 | 3 | 0 | - | - |
| 23 | 1 | 1 | 0 | 2 | 2 | 0 |
|
| ||||||
| Total | 63 | 41 | 53 | 46 | 35 | 21 |