/tools/REINVENT4

REINVENT4

MolecularAI/REINVENT4

676 stars197 forksPythonAdded February 4, 2026
summary

REINVENT4 is an AI molecular design tool that focuses on generating and optimizing small molecules through techniques like reinforcement learning. It supports various design tasks such as scaffold hopping and R-group replacement, making it a valuable resource for drug discovery.

description

AI molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization.

topics

aicheminformaticschemistrydenovo-designgenerative-aimlmolecule-generationastrazenecadeep-learningneural-networksreinforcement-learningtransfer-learningdrug-designdrug-discovery

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