In the development of new medicinal compounds, research laboratories employ robotic equipment for high-throughput screening (HTS), which enables automated experimental in vitro biological evaluation of various compounds with a capacity of several hundred thousand compounds [1]. With the rapid advancement of computer science, this relatively expensive and complex process is complemented and being replaced by computational tools for molecular modelling. Similar to experiments conducted in vivo or in vitro, we can also refer to experiments conducted in silico, which literally means in silicon, essentially referring to computer simulation.
