FEgrow
An interactive workflow for building user-defined congeneric series of ligands in protein binding pockets for input to free energy calculations.
Bieniek, M.K., Cree, B., Pirie, R. et al. An open-source molecular builder and free energy preparation workflow. Commun Chem 5, 136 (2022). https://doi.org/10.1038/s42004-022-00754-9
Further Information
Please see cole-group.github.io/fegrow for full installation instructions, documentation and acknowledgements.
And see the tutorial to get started.