Bioinformatics: How to Design a Molecule

Drugs are molecular saboteurs. They exert their curative effects by gumming up the works of key proteins in the body. The compounds with the fewest side effects are the ones that drop their monkey wrenches selectively, slotting seamlessly into grooves on the surfaces of their target proteins--and leaving other proteins untouched.

It's not easy to design drugs that choose their targets this efficiently. In fact, it's so difficult that drug companies have hardly ever tried. They have relied instead on trial and error, testing hundreds of potential drugs in animals to find a few that actually cure without killing. But these...

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