Computer simulations are most often used as a guide so chemists can more efficiently work out the exact details of a general reaction idea they have in mind—much like a compass helps guide an explorer efficiently to a destination on their map. However, researchers at ICReDD took things a big step further and used simulations to produce the general idea for an entirely unimagined reaction, effectively using computations to make the map itself. Using the design principle suggested by computational results, the team hit the motherlode in the lab, successfully developing a suite of 48 reactions that produce compounds potentially useful for novel drug development.