title: Theoretical modeling of HPV: QSAR and novodesign with fragment approach.
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.
authors.forename: Girinath G
authors.initials: GG
authors.lastname: Pillai
authors.forename: Lauri
authors.initials: L
authors.lastname: Sikk
authors.forename: Tarmo
authors.initials: T
authors.lastname: Tamm
authors.forename: Mati
authors.initials: M
authors.lastname: Karelson
authors.forename: Peeter
authors.initials: P
authors.lastname: Burk
authors.affiliation: Institute of Chemistry, University of Tartu, Ravila 14a, Tartu 50411, Estonia. karu@ut.ee.
authors.forename: Kaido
authors.initials: K
authors.lastname: Tämm
mesh_terms: D000251:Adenosine Triphosphatases / Q000037:antagonists & inhibitors*; D004265:DNA Helicases / Q000037:antagonists & inhibitors*; D015195:Drug Design; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D052163:Human papillomavirus 6 / Q000187:drug effects* / Q000201:enzymology; D006801:Humans; D020128:Inhibitory Concentration 50; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship
chemical_list: D004791:Enzyme Inhibitors; D000251:Adenosine Triphosphatases; D004265:DNA Helicases