This is the current border of computational abilities at the Department of Medicinal Chemistry, Institute of Pharmacology, Polish Academy of Sciences
in Krakow, Poland.
Receptor modeling helps predict if the novel compound can be a potential drug candidate. However, calculating the interactions among molecules constituting the receptor requires a lot of computer power, which is made possible by building supercomputers.
Nowadays, you do not need Cray computer for this: one can built such a supercomputer joining together a pool of regular PC's on a very fast network. Here, 16 PCs running Linux work orchestrated for weeks to resolve incredibly difficult set of equations. Chemists are expected to model 5-HT7 serotonin receptor and use it to design novel medicines.