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Science 21 August 1992:
Vol. 257. no. 5073, pp. 1078 - 1082
DOI: 10.1126/science.257.5073.1078
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Articles

Structure-Based Strategies for Drug Design and Discovery

Irwin D. Kuntz 1

1 Department of Pharmaceutical Chemistry, School of Pharmacy, University of California, San Francisco, CA 94143

Most drugs have been discovered in random screens or by exploiting information about macromolecular receptors. One source of this information is in the structures of critical proteins and nucleic acids. The structure-based approach to design couples this information with specialized computer programs to propose novel enzyme inhibitors and other therapeutic agents. Iterated design cycles have produced compounds now in clinical trials. The combination of molecular structure determination and computation is emerging as an important tool for drug development. These ideas will be applied to acquired immunodeficiency syndrome (AIDS) and bacterial drug resistance.


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