Table 1 Molecular diversity assessed via the number of unique Bemis-Murcko scaffolds at the intersection between datasets
From: Molecular generation by Fast Assembly of (Deep)SMILES fragments
ChEMBL_train (100k) | ChEMBL_gene (100k) | TCM_train (20k) | TCM_gene (20k) | |
|---|---|---|---|---|
ChEMBL_train (100k) | 25135 | 8466 (23957 new \(\sim =\) 74%) | 979 | 982 |
ChEMBL_gene (100k) | 8466 (23957 new \(\sim =\) 74%) | 32423 | 802 | 891 |
TCM_train (20k) | 979 | 802 | 6056 | 2713 (5726 new \(\sim =\) 68%) |
TCM_gene (20k) | 982 | 891 | 2713 (5726 new \(\sim =\) 68%) | 8439 |