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. 2022 Oct 4;62(20):4852–4862. doi: 10.1021/acs.jcim.2c00715

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