De novo generative drug design is a current technique of interest , not least due to cost pressures and current endeavours to integrate computational and experimental work into Design-Make-Test-Analyze (DMTA) cycles . Looking back, de novo design algorithms have been developed since at least the 1980s . For some time, the mainstream method was the combination of fragment-like building blocks with genetic algorithms . Nowadays, due to the rapid growth of computer hardware including GPU computing, machine learning and deep neural networks applied to molecular generative models have become tractable .