Relative binding free energy calculations are widely used to guide drug discovery by accurately computing binding affinity, however, these simulations remain complicated to set up, computationally expensive to run, and technically challenging to scale up. Here, the authors develop an end-to-end relative free energy workflow based on a non-equilibrium switching approach that calculates the binding free energies starting from SMILES strings.
- J. Harry Moore
- Christian Margreitter
- Vytautas Gapsys
