Biological screening is used to detect the ability of small molecules to trigger a response in a macromolecular target by binding to it. The main disadvantage of physical screening is its price and the need to own the tested molecules. An alternative to the physicial screening is its in-silico variant - virtual screening (VS). VS commonly takes place in the early stages of drug discovery as a molecular filter before physical screening.

The study of network behaviors without packet content inspection is becoming of increasing concern in context of network administration and security. Recent years observe an increasing demand for machine learning algorithms on graphs, since modeling interactions between entities by graphs is natural in context of large computer networks. A promising approach to modeling graphs that leverages the advantages of machine learning techniques is based on the so-called ``graphlets'', that provide embedding of graph fragments into vector spaces.