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Science 27 June 1980:
Vol. 208. no. 4451, pp. 1425 - 1431
DOI: 10.1126/science.6104357
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Articles

Science, Vol 208, Issue 4451, 1425-1431
Copyright © 1980 by American Association for the Advancement of Science

articles

Three-dimensional molecular modeling and drug design

P Gund, JD Andose, JB Rhodes, and GM Smith

A discussion of drug-receptor theory is used to show that the three-dimensional structure, or shape, of molecules is important for biological activity. The computer-assisted molecular modeling system at Merck is described, and it is shown that this system is useful for generating and storing molecular structures, determining preferred conformation, comparing molecular shapes, and computing molecular properties. Applications of the system to the study of anti-inflammatory drugs, somatostatin-like compounds, and dihydrofolate reductase inhibitors are summarized.


THIS ARTICLE HAS BEEN CITED BY OTHER ARTICLES:
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Bioactive conformation of luteinizing hormone-releasing hormone: evidence from a conformationally constrained analog.
R. Freidinger, D. Veber, D. Perlow, Brooks JR, and R Saperstein (1980)
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