Do you have any way to predict whether the molecule will be toxic to humans, or to determine if it will get metabolized in some way that reduces its effectiveness?
Today, those tests are done physically. But, you're right: if you have a good system to tell if a molecule will stick to a given protein, there's no reason to constrain your tests to the protein you want to hit. You can also predict whether the molecule will go around sticking to necessary proteins in the heart (e.g., hERG channel), liver (e.g., cytochrome P450), kidney, brain, etc. Internally, we have a panel of a couple of hundred proteins against which we can predict these kinds of off-target toxicities.