Abstract
Chronic hepatitis C virus (HCV) infections are a significant health problem worldwide. The NS5B Polymerase of HCV plays a central role in virus replication and is a prime target for the discovery of new treatment options. The urgent need to develop novel anti-HCV agents has provided an impetus for understanding the structure-activity relationship of novel Hepatitis C virus (HCV) NS5B polymerase inhibitors. Towards this objective, multiple linear regression (MLR) and support vector machine (SVM) were used to develop quantitative structure-activity relationship (QSAR) models for a dataset of 34 Tetrahydrobenzothiophene derivatives. The statistical analysis showed that the models derived from both SVM (R2 = 0.9784, SE=0.2982, R2 cv = 0.92) and MLR (R2=0.9684, SE=0.1171, R2 cv= 0.955) have a good internal predictivity. The models were also validated using external test set validation and Y-scrambling, the results demonstrated that MLR has a significant predictive ability for the external dataset as compared to SVM. Also the model is found to yield reliable clues for further optimization of Tetrahydrobenzothiophene derivatives in the data set.
Keywords: Hepatitis C virus, NS5B polymerase inhibitors, QSAR, support vector machine, tetrahydrobenzothiophene.
Current Bioinformatics
Title:Credential Role of van der Waal Volumes and Atomic Masses in Modeling Hepatitis C Virus NS5B Polymerase Inhibition by Tetrahydrobenzo- Thiophenes Using SVM and MLR Aided QSAR Studies
Volume: 8 Issue: 4
Author(s): Kirti Khuntwal, Mukesh Yadav, Anuraj Nayarisseri, Shobha Joshi, Deepika Sharma and Smita Suhane
Affiliation:
Keywords: Hepatitis C virus, NS5B polymerase inhibitors, QSAR, support vector machine, tetrahydrobenzothiophene.
Abstract: Chronic hepatitis C virus (HCV) infections are a significant health problem worldwide. The NS5B Polymerase of HCV plays a central role in virus replication and is a prime target for the discovery of new treatment options. The urgent need to develop novel anti-HCV agents has provided an impetus for understanding the structure-activity relationship of novel Hepatitis C virus (HCV) NS5B polymerase inhibitors. Towards this objective, multiple linear regression (MLR) and support vector machine (SVM) were used to develop quantitative structure-activity relationship (QSAR) models for a dataset of 34 Tetrahydrobenzothiophene derivatives. The statistical analysis showed that the models derived from both SVM (R2 = 0.9784, SE=0.2982, R2 cv = 0.92) and MLR (R2=0.9684, SE=0.1171, R2 cv= 0.955) have a good internal predictivity. The models were also validated using external test set validation and Y-scrambling, the results demonstrated that MLR has a significant predictive ability for the external dataset as compared to SVM. Also the model is found to yield reliable clues for further optimization of Tetrahydrobenzothiophene derivatives in the data set.
Export Options
About this article
Cite this article as:
Khuntwal Kirti, Yadav Mukesh, Nayarisseri Anuraj, Joshi Shobha, Sharma Deepika and Suhane Smita, Credential Role of van der Waal Volumes and Atomic Masses in Modeling Hepatitis C Virus NS5B Polymerase Inhibition by Tetrahydrobenzo- Thiophenes Using SVM and MLR Aided QSAR Studies, Current Bioinformatics 2013; 8 (4) . https://dx.doi.org/10.2174/1574893611308040008
DOI https://dx.doi.org/10.2174/1574893611308040008 |
Print ISSN 1574-8936 |
Publisher Name Bentham Science Publisher |
Online ISSN 2212-392X |
- 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
-
The Coagulation Cascade in Sepsis
Current Pharmaceutical Design Insight into Drug Design and Development of Anti-inflammatory Agents
Clinical Anti-Inflammatory & Anti-Allergy Drugs (Discontinued) Foreword
Recent Patents on CNS Drug Discovery (Discontinued) Novel Options for the Pharmacological Treatment of Chronic Anal Fissure – Role of Botulin Toxin
Current Clinical Pharmacology Monoclonal Antibodies Against Epidermal Growth Factor Receptor in Advanced Colorectal Carcinoma: Clinical Efficacy and Markers of Sensitivity&#
Reviews on Recent Clinical Trials Immunometabolism in the Pathogenesis of Depressive Disorders - Therapeutic Considerations
Current Topics in Medicinal Chemistry Non-Small Cell Lung Cancer: From Cytotoxic Systemic Chemotherapy to Molecularly Targeted Therapy
Current Medicinal Chemistry - Anti-Cancer Agents Concerns and Hopes for Stem Cell Therapy in Cardiology: Focus on Endothelial Progenitor Cells
Cardiovascular & Hematological Disorders-Drug Targets Anti-Inflammatory Adjuvant Agents in Bacterial Meningitis
Current Medicinal Chemistry - Anti-Inflammatory & Anti-Allergy Agents Therapeutic Targets in Inflammatory Disease
Current Medicinal Chemistry Cognitive Identity in Schizophrenia: Vision, Space, and Body Perception from Prodrome to Syndrome
Current Psychiatry Reviews Regulation of Apoptosis by Gram-Positive Bacteria: Mechanistic Diversity and Consequences for Immunity
Current Immunology Reviews (Discontinued) The Therapeutic Potential of Induced Pluripotent Stem Cells After Stroke: Evidence from Rodent Models
Current Stem Cell Research & Therapy Bypass Mechanisms of Resistance to Tyrosine Kinase Inhibition in Chronic Myelogenous Leukaemia
Current Drug Discovery Technologies Personal Genetics – Sports Utility Vehicle?
Recent Patents on DNA & Gene Sequences Development of a High Throughput Drug Screening Assay for the Detection of Changes in Tau Levels - Proof of Concept with HSP90 inhibitors
Current Alzheimer Research T-Cell Zeta Chain Expression, Phosphorylation and Degradation and their Role in T-Cell Signal Transduction and Immune Response Regulation in Health And Disease
Current Signal Transduction Therapy Perspectives on New Synthetic Curcumin Analogs and their Potential Anticancer Properties
Current Pharmaceutical Design Nef and TNFα are Coplayers that Favor HIV-1 Replication in Monocytic Cells and Primary Macrophages
Current HIV Research The Potential Anti-Tumorigenic and Anti-Metastatic Side of the Proprotein Convertases Inhibitors
Recent Patents on Anti-Cancer Drug Discovery