In my Algorithms in Drug Design class in school, one of the research projects was using docking software to do an alpha/beta search for mutations that would alter protein structure while preserving binding affinity, with the idea of heading off vaccine escape (in this case HIV) by predicting the mutations likely to escape antibody binding.

Is anything like that being done with covid?

Edit: the Alpha move was to mutate the antibody and the Beta move was to mutate the viral protein iirc.