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.
Keywords: FQSAR, Fragment approach, HPV6, Papillomavirus, SAR, QSAR.
Current Computer-Aided Drug Design
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.
Export Options
About this article
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
DOI https://dx.doi.org/10.2174/1574886309666141126145756 |
Print ISSN 1573-4099 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6697 |
- Author Guidelines
- Graphical Abstracts
- Fabricating and Stating False Information
- Research Misconduct
- Post Publication Discussions and Corrections
- Publishing Ethics and Rectitude
- Increase Visibility of Your Article
- Archiving Policies
- Peer Review Workflow
- Order Your Article Before Print
- Promote Your Article
- Manuscript Transfer Facility
- Editorial Policies
- Allegations from Whistleblowers
Related Articles
-
Novel Vaginal Drug Delivery Systems: A Review
Current Drug Therapy Discovery of Cationic Polymers for Non-Viral Gene Delivery Using Combinatorial Approaches
Combinatorial Chemistry & High Throughput Screening Recent Developments in Patented DC-Based Immunotherapy for Various Malignancies
Recent Patents on Regenerative Medicine Synthesis and Biological Evaluation of 3-Substituted-4-(4-methylthio phenyl)-1HPyrrole Derivatives as Potential Anticancer Agents
Anti-Cancer Agents in Medicinal Chemistry Recent Patents Therapeutic Agents for Cancer
Recent Patents on Anti-Cancer Drug Discovery Diabetic Gastroenteropathy: Soothe the Symptoms or Unravel a Cure?
Current Diabetes Reviews Calcium Carbonate Microparticles as Carriers of <sup>224</sup>Ra: Impact of Specific Activity in Mice with Intraperitoneal Ovarian Cancer
Current Radiopharmaceuticals Application of a Deep Matrix Factorization Model on Integrated Gene Expression Data
Current Bioinformatics Comprehensive Review of Cancer Chemopreventive Agents Evaluated in Experimental Carcinogenesis Models and Clinical Trials
Current Medicinal Chemistry The Accomplices of NF-κB Lead to Radioresistance
Current Protein & Peptide Science Role of Glucocorticoids in Breast Cancer
Current Pharmaceutical Design Decoding the Emerging Patterns Exhibited in Non-coding RNAs Characteristic of Lung Cancer with Regard to Their Clinical Significance
Current Genomics U1 snRNP Control of 3´-End Processing and the Therapeutic Application of U1 Inhibition Combined with RNA Interference
Current Molecular Medicine The Impacts of Non-coding RNAs and N<sup>6</sup>-Methyladenosine on Cancer: Past, Present and Future
Current Cancer Drug Targets Epothilones: A Novel Class of Non-taxane Microtubule-stabilizing Agents
Current Pharmaceutical Design Engineered Polymer Nanoplatforms for Targeted Tumor Cells and Controlled Release Cargos to Enhance Cancer Treatment
Current Medicinal Chemistry New Aspects of Regulatory Signaling Pathways and Novel Therapies in Pancreatic Cancer
Current Molecular Medicine Gene Therapy for Peripheral Nervous System Diseases
Current Gene Therapy Pleiotropic Role of HSF1 in Neoplastic Transformation
Current Cancer Drug Targets Modulators of Protein-Protein Interactions – Novel Approaches in Targeting Protein Kinases and Other Pharmaceutically Relevant Biomolecules
Current Topics in Medicinal Chemistry