Drug discovery is a tedious and resource-intensive process taking up to tens of years and costing millions of dollars on average. Early discontinuation of compounds with poor prognosis us-ing computer-aided drug design can decrease the number of experiments needed, thus helping reduce such costs. De novo drug design (DNDD) aims at exploring the vastness of the drug-like chemical space (∼ 10 63 molecules) to identify hit or lead compounds to be optimised into novel drug candidates.