REINVENT 4

AI molecular design tool for de novo design, scaffold hopping and molecule optimization

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REINVENT 4 is an open-source molecular design tool for de novo design, scaffold hopping, R-group replacement, linker design and molecule optimization. It applies reinforcement learning to generate molecules matching a user-defined multi-component scoring profile, with transfer learning to bias generation toward a reference set. It is aimed at computational chemists working on small molecule drug design.

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