Computational Chemistry - Lauren Nelson
Computers. They’re everywhere. In our homes, on our commutes, in our hands, and increasingly used in our jobs too. Designing drugs is no different. Gone are the days of hoping to stumble upon a wonder drug (I mean there is still some praying involved, but not as much). For the past 50 years or so, computational chemistry has steadily gained the interest of research groups and pharmaceutical companies looking to speed up their drug discovery process and reduce costs. Many people imagine research chemists as the stereotypical old men with manic hair, running around in lab coats. This is still true in some cases, as I’m sure every chemistry building will have their crazy chemist, but computational simulations are advancing and bringing drug design out of the dark ages and into the 21st Century.
As the name suggests, computational chemistry uses computers to aid drug design for diseases or conditions. Drugs are designed to target specific proteins that cause the disease. Biologists identify what effect the target has on the disease and demonstrate how preventing or activating its function can stop the disease. With this knowledge, computational chemists can take a moveable, 3D computer image of the protein and find an area which, if targeted with a well-designed drug, could deactivate or activate the protein, preventing the disease it causes. When the target area of the protein is chosen, the chemists can design a drug that specifically compliments this area, no guessing required.
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