Theoretical Modeling of HPV: QSAR and Novodesign with Fragment Approach

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.

Cite this article as:

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