A typical GA search is performed for 50 generations, using a population size of 50, and a mutation rate of 0.5. The usual run time for a GA run with these parameters for 50 generations would be around 5-12 hours, depending on the size of the evolved ligands. In general, 8 cpu cores were assigned to each molecules in the population. Thus, for runs with 4 conformers, 2 cores were used for each conformer. We performed 23 GA searches, each using equations 1,2,3. Relevant parameters for all GA runs can be seen in Figure .