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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

ProgramFOSSDocking optionsMPI enabledOS
AutoGrow4YesVina/QVina2/customizableYesLinux/macOS/Windows (via Docker)
MoleGear [92]NoAutodock and VinaYesUnspecified
GANDI [96]YesDAIM/SEED/FFLDYesLinux
de novo DOCK [94]YesDOCKYesLinux/macOS
REINVENT [100]YesN/AUnspecifiedLinux/macOS
LigDream [101]YesN/AUnspecifiedUnspecified
  1. FOSS stands for “free and open source software”