Table 7 Number of molecules generated for each generation; the first column indicates which synthetic score constraint was used. The last column corresponds to the number of generated molecules in the blueprint
From: Integrating synthetic accessibility with AI-based generative drug design
Synthetic constraint | n Molecules | n Unique molecules |
|---|---|---|
None | 80399 | 16085 |
RAscore | 80663 | 14509 |
SCscore | 80291 | 14635 |
SAscore | 78612 | 12775 |
RScore1min | 83215 | 11081 |
RSPred | 79861 | 12703 |