Related Experiment Video
Updated: Apr 19, 2026
Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
Theoretical modeling of HPV: QSAR and novodesign with fragment approach
Girinath G Pillai, Lauri Sikk, Tarmo Tamm
1Institute of Chemistry, University of Tartu, Ravila 14a, Tartu 50411, Estonia. karu@ut.ee.
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 (R(2)=0.849; R(2) cv=0.811; F=52.20; s(2)=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.
