The method deployed for search of chemical space was a graph-based genetic algorithm (GB-GA) and the modelling framework was developed from the implementation by Jensen . The essential idea of the GA was to modify the Schrock catalyst to create new possible ligands that improve upon the original Schrock catalyst by replacing the HIPT substituents attached to the equatorial amines in the triamidoamine core (Figure ). Note, the term ligand is used for the GA proposed molecules, even though the molecules are moieties attached to the triamidoamines. The GA gene is therefore organic molecules with an attachment point indicating where it will be attached to the triamidoamine core as replacement for the HIPT substituent. Here we only consider cases were all three attached ligands are identical. The optimizing objective of the GA is to lower reaction energies between key catalytic steps in the Schrock cycle (see the scoring section below).