Molecular docking with Alchemical Interaction Grids
v1.0.0
Implements the algorithms described in the following paper:
Minh, D. D. L. Alchemical Grid Dock (AlGDock): Binding Free Energy Calculations between Flexible Ligands and Rigid Receptors. Journal of Computational Chemistry 2020, 41 (7), 715–730. https://doi.org/10.1002/jcc.26036.
It has been refactored.