Table 4.
For each database examined, the percentage the number of distinct scaffolds (topologies) makes with respect to the total number of distinct scaffolds (topologies) in the merged database, and the percentage ratio of scaffolds and topologies to unique SMILES (molecules) present in the database.
| Database | % scaf. / merged scaf. | % top. / merged top. | % scaf. / SMILES | % top. / SMILES |
|---|---|---|---|---|
| ChemNavigator | 63.905 | 16.346 | 9.357 | 0.0276 |
| DNP | 1.548 | 13.477 | 24.026 | 2.4155 |
| Drugs | 0.134 | 0.653 | 47.848 | 5.6528 |
| PubChem | 58.856 | 95.261 | 10.436 | 0.1950 |
| PC actives | 1.891 | 4.432 | 44.238 | 2.7057 |
| DSSTox | 0.190 | 0.484 | 27.254 | 2.9374 |
| WOMBAT | 7.269 | 5.616 | 29.467 | 0.8919 |
| merged | 100.000 | 100.000 | 8.214 | 0.0948 |
| GDB | — | 0.320 | 4.071 | 0.0003 |