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.