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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Theoretical Modeling of HPV: QSAR and Novodesign with Fragment Approach

Author(s): Girinath G. Pillai, Lauri Sikk, Tarmo Tamm, Mati Karelson, Peeter Burk, Kaido Tamm.

Abstract:

Structure-activity relationships in a data set of HPV6-E1 helicase ATPase inhibitors were investigated based on two different sets of descriptors. Statistically significant four parameter Quantitative Structure-Activity Relationships (QSAR) models were constructed and validated in both cases (R2=0.849; R2 cv=0.811; F=52.20; s2=0.25; N=42). A Fragment based QSAR (FQSAR) approach was applied for developing a fragment-QSAR equation, which enabled the construction of virtual structures for novel ATPase inhibitors with desired or pre-defined activity.

Keywords: FQSAR, Fragment approach, HPV6, Papillomavirus, SAR, QSAR.

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Article Details

VOLUME: 10
ISSUE: 4
Year: 2014
Page: [303 - 314]
Pages: 12
DOI: 10.2174/1574886309666141126145756
Price: $58