R-group Optimization

The R-group optimization method is designed for users who want to optimize specific R groups of their molecules. This method enables users to optimize individual R-groups within a molecule while leaving the rest of the structure intact. This is particularly useful for users who work with complex molecules with multiple functional R-groups.

Create a Task

PLEASE NOTE

Due to resource constraints, molecule optimization tasks (including scaffold hopping, fragment optimized growth, and R-group optimization) are currently only available to Pro users. Please feel free to contact us for a trial.

This GIF shows the steps to create a R-group optimization task in MolProphet: