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| Virtual
screening (single hits) | |||
|---|---|---|---|
| Model | SPECS (n = 208761) | SPECS (NP) (n = 736) | PhytoChem (PC) (n = 735) |
| SB1 | 64 | 0 | 0 |
| SB2 | 121 | 0 | 1 |
| LB3 | 2624 | 0 | 0 |
| LB4 | 0 | 0 | 0 |
| LB5 | 3050 | 3 | 8 |
| LB6 | 242 | 0 | 0 |
| LB7 | 25 | 0 | 1 |
| LB8 | 210 | 0 | 0 |
| LB9 | 50 | 0 | 1 |
| LB10 | 216 | 1 | 0 |
| LB11 | 567 | 1 | 4 |
| DS2 | 399 | 1 | 14 |
| DS5 | 63 | 16 | 0 |
| DS8 | 210 | 9 | 11 |
| DS9 | 50 | 7 | 4 |
| DS12 | 2961 | 2 | 4 |
| Total | 5.20% (n = 10852) | 5.43% (n = 40) | 6.53% (n = 48) |
