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Current Computer-Aided Drug Design

Editor-in-Chief

ISSN (Print): 1573-4099
ISSN (Online): 1875-6697

Theoretical Modeling of HPV: QSAR and Novodesign with Fragment Approach

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

Volume 10, Issue 4, 2014

Page: [303 - 314] Pages: 12

DOI: 10.2174/1574886309666141126145756

Price: $65

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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