I understand the difference between the two, but I can’t find any information on how one determines what a drug will do when it interacts with a receptor site. Is it only figured out through trials after a drug is synthesized and seeing what it does, or is there a way to know/predict just by looking at structures of the molecule/receptors?
In: Biology
There is actually a way to predict what a molecule will do just by looking at it! There is the concept of a “pharmacophore” — the particular shape and charge distribution of a molecule can tell you a lot about how it will interact with specific receptors. If I recall correctly, the process of drug discovery these days is largely computerized. The researchers take a supercomputer and fill it with possible molecules and then let the computer determine which molecules might have which effects, and which functional groups you can change out to change specific properties.
All that being said, once the computer spits out likely molecules, and they get synthesized, you still need to try them out in humans to see what the actual effects will be.
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