The importance of 3D structures in toxicology cannot be overstated. For instance, the binding affinity of a toxin to a biological target is often a function of its 3D shape. A molecule's conformation can affect its ability to fit into receptor sites, similar to a key fitting into a lock. This "lock and key" model is central to understanding mechanisms of toxicity. When molecules fit well into these sites, they may either activate or inhibit biological processes, leading to toxic effects.
