Table 3 A comparison of several de novo design programs
From: AutoGrow4: an open-source genetic algorithm for de novo drug design and lead optimization
Program | FOSS | Docking options | MPI enabled | OS |
|---|---|---|---|---|
AutoGrow4 | Yes | Vina/QVina2/customizable | Yes | Linux/macOS/Windows (via Docker) |
MoleGear [92] | No | Autodock and Vina | Yes | Unspecified |
GANDI [96] | Yes | DAIM/SEED/FFLD | Yes | Linux |
de novo DOCK [94] | Yes | DOCK | Yes | Linux/macOS |
REINVENT [100] | Yes | N/A | Unspecified | Linux/macOS |
LigDream [101] | Yes | N/A | Unspecified | Unspecified |