I was reading up on MO theory and came across a particular section:
Application: Computational Chemistry In Drug Design
While the descriptions of bonding described in this chapter involve many theoretical concepts, they also have many practical, real-world applications. For example, drug design is an important field that uses our understanding of chemical bonding to develop pharmaceuticals. This interdisciplinary area of study uses biology (understanding diseases and how they operate) to identify specific targets, such as a binding site that is involved in a disease pathway. By modeling the structures of the binding site and potential drugs, computational chemists can predict which structures can fit together and how effectively they will bind.
Whilst I can see from the idea of in-phase and antiphase combinations of wave functions that you could potentially 'match' two atomic orbitals together but I am confused as to how this happens over a large molecule and the binding site of the target?