An alternative approach for chemical space exploration is the use of genetic algorithms (GAs) . Inspired by biological evolution, they aim to maximise a fitness function using biology-inspired operations such as mutation and crossovers. Jensen and coworkers demonstrated the utility of GAs by optimising the structure of a tertiary amine catalyst for the Morita-Baylis-Hillman reaction (Figure ). First, the rate determining step was identified (within the proposed reaction mechanism). Then, the organocatalysts structure was optimised to decrease the