The development of new medicines is often laborious, time-consuming, costly, and prone to failure. The failure rate is notoriously high, with the most recent statistic being 90%. The range of potential drug-like molecules is estimated to be between 10²³ and 10⁶⁰, resulting in a large and discrete search space, while it is predicted that “only” about 10⁸ molecular substances have been synthesised. The chemical space of molecular candidates is vast, and within this space, interesting and powerful drugs are waiting to be found.