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.