One of the most exciting advances in chemistry, emerging during the 1980s, has been the ability to use computers to model chemical substances. This has been further enhanced by the ability to model protein structures. Given the sequence of amino acids (or bases in DNA, the equivalent information), the 3-D structure of a protein can be guessed at. Once the active sites are determined, it is possible to create imaginary molecules that fit into these structures. This becomes a strategy for determining which target molecules to synthesize for expected pharmocological effects. Gleevec (STI571), a therapeutic drug for certain cancers, was developed this way.

Rational basis of drug design.

Structure-activity relationships and drug design.