Table 3.
Statistics of the number of Singleton and COLIG ligands at different Tanimoto coefficient thresholds a,b.
| Tanimoto coefficient | <1.0 | <0.9 | <0.8 | <0.75 | <0.70 |
|---|---|---|---|---|---|
| Singleton | 11262 | 9199 | 6950 | 5893 | 4834 |
| COLIG | 1838 | 1466 | 1056 | 881 | 705 |
| Overlap of COLIG & Singletonsb | 698 (0.38) | 586 (0.40) | 450 (0.43) | 381 (0.43) | 305 (0.43) |
| COLIG Pairs | 3364 | 3162 | 2913 | 2797 | 2649 |
a
COLIG pairs are assigned to the same cluster only if both ligands meet the similarity threshold with another COLIG pair.
b
The number in parentheses indicates the ratio of overlapped-COLIG-Singletons to the total number of COLIGs at the given TM threshold.