Table 3. GDB-13 Cumulative Subset Sizes and Molecule Removal Criteria.
cumulated subset | subset size (molecules) | cumulative criteria |
---|---|---|
AB | 635,647,478 | no cyclic or acyclic HetHet bonds |
ABC | 441,084,370 | stable FG |
ABCD | 277,628,675 | no cyclic C=C or C≡C bonds |
ABCDE | 140,606,518 | no acyclic C=C or C≡C bonds |
ABCDEF | 43,729,989 | no small rings |
ABCDEFG | 12,899,741 | fragment-like |
ABCDEFGH | 1,470,284 | scaffold-like |