We use a genetic algorithm (GA) to discover promising catalyst candidates for the Suzuki reaction. In the GA, the gene is represented as a list of two molecular fragments which are the ligands of the Suzuki catalyst. Two different GAs are used which differ only in their reproduction rules. In the fragment-based GA (FBGA), a crossover operation means that one ligand is exchanged for another ligand from another catalyst. The mutation operation exchanges one of the two ligands with another selected randomly from a pre-defined list of ligands.