Document Detail

Genetically evolved receptor models: a computational approach to construction of receptor models.
MedLine Citation:
PMID:  8057298     Owner:  NLM     Status:  MEDLINE    
Given the three-dimensional structure of a receptor site, there are several methods available for designing ligands to occupy the site; frequently, the three-dimensional structure of interesting receptors is not known, however. The GERM program uses a genetic algorithm to produce atomic-level models of receptor sites, based on a small set of known structure-activity relationships. The evolved models show a high correlation between calculated intermolecular energies and bioactivities; they also give reasonable predictions of bioactivity for compounds which were not included in model generation. Such models may serve as starting points for computational or human ligand design efforts.
D E Walters; R M Hinds
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Publication Detail:
Type:  Journal Article; Research Support, Non-U.S. Gov't    
Journal Detail:
Title:  Journal of medicinal chemistry     Volume:  37     ISSN:  0022-2623     ISO Abbreviation:  J. Med. Chem.     Publication Date:  1994 Aug 
Date Detail:
Created Date:  1994-09-13     Completed Date:  1994-09-13     Revised Date:  2006-11-15    
Medline Journal Info:
Nlm Unique ID:  9716531     Medline TA:  J Med Chem     Country:  UNITED STATES    
Other Details:
Languages:  eng     Pagination:  2527-36     Citation Subset:  IM    
Department of Biological Chemistry, Finch University of Health Sciences, Chicago Medical School, Illinois 60064-3095.
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MeSH Terms
Aspartame / metabolism
Computer Simulation*
Guanidines / metabolism
Models, Molecular*
Receptors, Cell Surface / chemistry*,  genetics*,  metabolism
Structure-Activity Relationship
Urea / metabolism
Reg. No./Substance:
0/Guanidines; 0/Receptors, Cell Surface; 22839-47-0/Aspartame; 57-13-6/Urea

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine

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