Theoretical Modeling of HPV: QSAR and Novodesign with Fragment Approach
Girinath G. Pillai,
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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