Over the last few decades, medicinal chemistry has made major breakthroughs in increasing the accessible chemical space, which is estimated to contain approximately 10 63 molecules . In this context, having access to more regions of the chemical space can, in principle, augment the probability of finding something "interesting" and valuable. Thus, algorithms and methods to augment and search these spaces can focus on the generation of new molecules to compounds with desirable properties for drug design or discovery projects. In this regard, it remains to determine the medicinally relevant chemical space as the number of therapeutic targets is evolving . A related challenge is to establish the intersection of chemical space with the biological space. These questions are being addressed by computational chemogenomics and have been noted as one of the major challenges in computer-aided drug design .