Publication Date:
1980-06-27
Description:
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.〈br /〉〈span class="detail_caption"〉Notes: 〈/span〉Gund, P -- Andose, J D -- Rhodes, J B -- Smith, G M -- New York, N.Y. -- Science. 1980 Jun 27;208(4451):1425-31.〈br /〉〈span class="detail_caption"〉Record origin:〈/span〉 〈a href="http://www.ncbi.nlm.nih.gov/pubmed/6104357" target="_blank"〉PubMed〈/a〉
Keywords:
Animals
;
Arachidonic Acids
;
Binding Sites
;
Computers
;
Cyclooxygenase Inhibitors
;
Humans
;
Indomethacin
;
*Models, Molecular
;
*Models, Structural
;
*Molecular Conformation
;
*Pharmaceutical Preparations
;
Receptors, Drug/metabolism
;
Somatostatin/analogs & derivatives
;
Structure-Activity Relationship
Print ISSN:
0036-8075
Electronic ISSN:
1095-9203
Topics:
Biology
,
Chemistry and Pharmacology
,
Computer Science
,
Medicine
,
Natural Sciences in General
,
Physics
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