A search for specificity in DNA-drug interactions

A search for specificity in DNA-drug interactions

The GRID force field and a principal component analysis have been used in order to predict the interactions of small chemical groups with all 64 different triplet sequences of B-DNA. Factors that favor binding to guanine-cytosine base pairs have been identified, and a dictionary of ligand groups and...

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Veröffentlicht in:Journal of molecular graphics 1994-06, Vol.12 (2), p.116-129
Hauptverfasser: Cruciani, G., Goodford, P.J.
Format: Artikel
Sprache:eng
Schlagworte:
Codon - chemistry
COMFA
Computer Simulation
DNA
DNA - chemistry
Drug Design
drug interactions
GRID
Ligands
Models, Molecular
molecular design
Molecular Probes - chemistry
Nucleic Acid Conformation
principal components
selectivity
Software
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Beschreibung
Zusammenfassung:The GRID force field and a principal component analysis have been used in order to predict the interactions of small chemical groups with all 64 different triplet sequences of B-DNA. Factors that favor binding to guanine-cytosine base pairs have been identified, and a dictionary of ligand groups and their locations is presented as a guide to the design of specific DNA ligands.
ISSN:0263-7855
DOI:10.1016/0263-7855(94)80076-6