Table 2 Core and Bemis–Murcko scaffold overlap of NuBBEDB vs BIOFACQUIM databases
From: A general approach for retrosynthetic molecular core analysis
Measurement | BIOFACQUIM | NuBBEDB | Both | |
|---|---|---|---|---|
Unique molecules intraDB | 399 | 2018 | 2417 | |
Unique molecules interDB | 344 | 1963 | 2362 (55 shared) | |
Cores | Cores intraDB | 1356 | 15,758 | 17,114 |
Unique cores intraDB | 1153 | 11,738 | 12,289 | |
Unique cores interDB | 1047 | 11,632 | 12,785 (106 shared) | |
Bemis–Murcko scaffolds | Scaffolds intraDB | 396 | 1921 | 2317 |
Unique scaffolds intraDB | 176 | 754 | 930 | |
Unique scaffolds interDB | 127 | 705 | 881 (49 shared) |