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.
Current Computer-Aided Drug Design
Title:Theoretical Modeling of HPV: QSAR and Novodesign with Fragment Approach
Volume: 10 Issue: 4
Author(s): Girinath G. Pillai, Lauri Sikk, Tarmo Tamm, Mati Karelson, Peeter Burk and Kaido Tamm
Affiliation:
Keywords: FQSAR, Fragment approach, HPV6, Papillomavirus, SAR, QSAR.
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.
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Pillai G. Girinath, Sikk Lauri, Tamm Tarmo, Karelson Mati, Burk Peeter and Tamm Kaido, Theoretical Modeling of HPV: QSAR and Novodesign with Fragment Approach, Current Computer-Aided Drug Design 2014; 10 (4) . https://dx.doi.org/10.2174/1574886309666141126145756
DOI https://dx.doi.org/10.2174/1574886309666141126145756 |
Print ISSN 1573-4099 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6697 |
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