Table 3.
A comparison of uniqueness and novelty of generated molecules and their scaffolds
Method | Unique | Novel (M) | Scaffolds (N) | Pscaffolds (N/M)a | Novel scaffold %b |
---|---|---|---|---|---|
ZINC | 1000 | – | 956 | 0.956 | – |
MolFinder | 1000 | 1000 | 860 | 0.860 | 99.2 |
MolFinder-local | 1000 | 1000 | 828 | 0.828 | 98.6 |
MolDQN | 1000 | 997 | 880 | 0.883 | 96.1 |
ReLeaSE | 967 | 967 | 213 | 0.220 | 92.0 |
aPscaffolds represents the fraction of distinct scaffolds.
bThe fraction of novel scaffolds was calculated by comparison with scaffolds that are contained in the training dataset