Current Computer-Aided Drug Design

Subhash C. Basak
Departments of Chemistry, Biochemistry & Molecular Biology University of Minnesota Duluth
Duluth, MN 55811
USA

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Review of QSAR for DNA Polymerase Inhibitors and New Models for Heterogeneous Series of Compounds

Author(s): Isela Garcia, Yagamare Fall, Generosa Gomez.

Abstract:

DNA polymerases are essential enzymes for DNA replication, repair and recombination. The high number of possible candidates creates the necessity of Quantitative Structure-Activity Relationship models in order to guide the DNA polymerase inhibitors. In this work, we revised different computational studies for a very large and heterogeneous series of DNA polymerase inhibitors. First, we reviewed QSAR methods with different compounds to find out the structural requirements for DNA polymerase inhibitory activity. Last, we report a new LDA analysis with the different molecular descriptors calculated with DRAGON software.

Keywords: DNA, enzyme, eukaryotic, LDA, prokaryotic, QSAR, polymerases, docking, high-throughput screening, topological descriptors

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Article Details

VOLUME: 7
ISSUE: 4
Year: 2011
Page: [249 - 254]
Pages: 6
DOI: 10.2174/157340911798260331
Price: $58