CReM-dock: de novo design of synthetically feasible structures guided by molecular docking

Key Points

• This research focuses on generating new chemical compounds using innovative design methods.
• Developed CReM-dock for de novo design of compounds.
• Focused on molecular docking to guide the design process.
• Compared the approach to conventional virtual screening methods.
• Molecular docking showed a broader exploration of chemical space.
• The approach generated synthetically feasible structures efficiently.