Figure 1.

An illustration of the mutation and crossover operators. A) A crossover, or “child” ligand is formed by selecting an individual pair (“couple”) and creating a new hybrid ligand by randomly mixing and matching the moieties of the two “parents.” B) A “mutant” ligand is formed by replacing an appropriate scaffold linker hydrogen atom with a randomly chosen molecular fragment. Compound fragments are color coded to better illustrate crossover and mutation.