Document Detail


Genetically evolved receptor models: a computational approach to construction of receptor models.
MedLine Citation:
PMID:  8057298     Owner:  NLM     Status:  MEDLINE    
Abstract/OtherAbstract:
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.
Authors:
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    
Affiliation:
Department of Biological Chemistry, Finch University of Health Sciences, Chicago Medical School, Illinois 60064-3095.
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MeSH Terms
Descriptor/Qualifier:
Aspartame / metabolism
Computer Simulation*
Guanidines / metabolism
Models, Molecular*
Receptors, Cell Surface / chemistry*,  genetics*,  metabolism
Software
Structure-Activity Relationship
Thermodynamics
Urea / metabolism
Chemical
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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