Fig. 8.

Schematic indicating the operation of the CLASSY algorithm. The design–target interaction is desired, with the design–design and design–off-target interactions being disfavored. Initially, the design–target interaction energy is minimized, and then the energy of the competing interactions is raised until they are higher than that of the design–target interaction. This energy gap is then maximized.

Reproduced with permission from Grigoryan et al.⁴⁹ copyright Nature Publishing Group (2009).