Table 1 Comparison of major functionalities in REINVENT and DrugEx
From: Reinvent 4: Modern AI–driven generative molecule design
Functionality | REINVENT 4 | REINVENT 2.0 [20] | DrugExV3 [18] |
|---|---|---|---|
De novo design | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) |
Scaffold design | \(\checkmark\) | \(\checkmark\) | |
Linker design | \(\checkmark\) | ||
Molecule optimization | \(\checkmark\) | ||
Reinforcement Learning | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) |
Curricululm Learning | \(\checkmark\) | ||
Transfer Learning | \(\checkmark\) | \(\checkmark\) | \(\checkmark\) |
Input format(s) | TOML/JSON | JSON | command line |