Yes. In fact, this is happening. In chemical research today we very often use a technique known as molecular modeling. You use a computer program. You introduce into it the structure of a molecule and the structure of so-called receptors on cells. These are protein molecules into which chemicals fit in a way that is essentially very much like a key fitting into a lock: it turns the device on or off.
You can manipulate a molecule on the computer screen to see how it would fit into a receptor. You can change the structure of it and analyze how it fits and then do the study on an animal, and you will find that it works.
You are absolutely right; there are molecular modeling techniques today that are going to be used. The cosmetics industry, obviously, is very interested in this because---