"Engineering",... that's a very apt way to put it IMO rearden.
It really is an engineering project - built up from some very basic chemistry and using some very sophisticated computer modeling technology.
The basic science part of it is the underlying understanding of how the 3D nature of the protein and of the matching ligand molecules work and might interact given their own underlying bonding structures, van der waals interactions, and predicting the tendency of those derived molecules to stick together (or not stick together).
The engineering aspects are where they actually have to try and construct nano-scale molecules to those specifications. And the grey area of what is, and what is not sufficiently understood in those constructions is why they have to build test molecules in groups - and then iteratively try and find the best fit versions.
It's actually quite cool,.... and reminds me why it is I am NOT an engineer,.... and rather stick to the experimental side of things rather than trying to apply basic science in the manner the Drs. at NNVC do.
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