Document Detail

Computational screening of combinatorial libraries.
MedLine Citation:
PMID:  8804526     Owner:  NLM     Status:  MEDLINE    
We first review existing computational methods with an intrinsic combinatorial feature, then describe a new computational method for screening combinatorial libraries using a recently developed multicopy sampling technique. The new method differs from the existing ones in that it can be used to screen simultaneously an entire library of molecules, instead of the individual molecules in a library. As an example, we have applied the method to study site-directed amino acid substitutions in a protein. After two rounds of library screening, we identified the energetically most stable substitutions along with their optimal conformations from all natural amino acids. In principle, the method is generally applicable to study ligand-host systems.
Q Zheng; D J Kyle
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  Bioorganic & medicinal chemistry     Volume:  4     ISSN:  0968-0896     ISO Abbreviation:  Bioorg. Med. Chem.     Publication Date:  1996 May 
Date Detail:
Created Date:  1996-10-16     Completed Date:  1996-10-16     Revised Date:  2000-12-18    
Medline Journal Info:
Nlm Unique ID:  9413298     Medline TA:  Bioorg Med Chem     Country:  ENGLAND    
Other Details:
Languages:  eng     Pagination:  631-8     Citation Subset:  IM    
Scios Nova, Inc., Sunnyvale, CA 94086, USA.
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MeSH Terms
Amino Acids / chemistry*
Cluster Analysis
Computer Simulation*
DNA-Binding Proteins
Models, Chemical*
Mutagenesis, Site-Directed
Protein Conformation*
Zinc Fingers
Reg. No./Substance:
0/Amino Acids; 0/DNA-Binding Proteins; 0/Ligands

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

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