Abstract
Receptor-based 3D-QSAR strategy represents a superior integration of structure-based drug design (SBDD) and three-dimensional quantitative structure-activity relationship (3D-QSAR) analysis. It combines the accurate prediction of ligand poses by the SBDD approach with the good predictability and interpretability of statistical models derived from the 3D-QSAR approach. Extensive efforts have been devoted to the development of receptor-based 3D-QSAR methods and two alternative approaches have been exploited. One associates with computing the binding interactions between a receptor and a ligand to generate structure-based descriptors for QSAR analyses. The other concerns the application of various docking protocols to generate optimal ligand poses so as to provide reliable molecular alignments for the conventional 3D-QSAR operations. This review highlights new concepts and methodologies recently developed in the field of receptorbased 3D-QSAR, and in particular, covers its application in kinase studies.
Keywords: Receptor-based 3D-QSAR, Molecular descriptors, Molecular alignments, Kinase inhibitors.
Graphical Abstract
Current Topics in Medicinal Chemistry
Title:Receptor-based 3D-QSAR in Drug Design: Methods and Applications in Kinase Studies
Volume: 16 Issue: 13
Author(s): Cheng Fang and Zhiyan Xiao
Affiliation:
Keywords: Receptor-based 3D-QSAR, Molecular descriptors, Molecular alignments, Kinase inhibitors.
Abstract: Receptor-based 3D-QSAR strategy represents a superior integration of structure-based drug design (SBDD) and three-dimensional quantitative structure-activity relationship (3D-QSAR) analysis. It combines the accurate prediction of ligand poses by the SBDD approach with the good predictability and interpretability of statistical models derived from the 3D-QSAR approach. Extensive efforts have been devoted to the development of receptor-based 3D-QSAR methods and two alternative approaches have been exploited. One associates with computing the binding interactions between a receptor and a ligand to generate structure-based descriptors for QSAR analyses. The other concerns the application of various docking protocols to generate optimal ligand poses so as to provide reliable molecular alignments for the conventional 3D-QSAR operations. This review highlights new concepts and methodologies recently developed in the field of receptorbased 3D-QSAR, and in particular, covers its application in kinase studies.
Export Options
About this article
Cite this article as:
Fang Cheng and Xiao Zhiyan, Receptor-based 3D-QSAR in Drug Design: Methods and Applications in Kinase Studies, Current Topics in Medicinal Chemistry 2016; 16 (13) . https://dx.doi.org/10.2174/1568026615666150915120943
DOI https://dx.doi.org/10.2174/1568026615666150915120943 |
Print ISSN 1568-0266 |
Publisher Name Bentham Science Publisher |
Online ISSN 1873-4294 |
Call for Papers in Thematic Issues
Medicinal Chemistry Advancement in Life-Threatening Diseases
The current issue will highlight concise reports that specify ground-breaking insights, including the novel discovery of drug targets and their action mechanism or drugs of novel classes. These are projected to encourage medicinal chemistry future efforts to address the most challenging medical needs. The current issue highlights further efforts to ...read more
- 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
- Announcements
Related Articles
-
Pharmacogenomics: Integration into Drug Discovery and Development
Current Topics in Medicinal Chemistry Understanding the Pharmaceutical Aspects of Dendrimers for the Delivery of Anticancer Drugs
Current Drug Targets Epigenetic control of cardiovascular health by nutritional polyphenols involves multiple chromatin-modifying writer-reader-eraser proteins
Current Topics in Medicinal Chemistry Anticancer Effect of Amygdalin (Vitamin B-17) on Hepatocellular Carcinoma Cell Line (HepG2) in the Presence and Absence of Zinc
Anti-Cancer Agents in Medicinal Chemistry Editorial [Hot topic: Prostate Cancer Therapy (Guest Editors: N. Sharifi and J.B. Aragon-Ching)]
Anti-Cancer Agents in Medicinal Chemistry Peptide Self-Assembly for Therapeutic Applications
Current Organic Chemistry Accessing the Blood-Brain Barrier to Treat Brain Disorders
Current Nanomedicine Circulating microRNAs in Hepatocellular Carcinoma: Potential Diagnostic and Prognostic Biomarkers
Current Pharmaceutical Design Therapeutic Potential of Plant Extracts and Phytochemicals Against Brain Ischemia-Reperfusion Injury: A Review
The Natural Products Journal Safety of Multi-Targeted Kinase Inhibitors as Monotherapy Treatment of Cancer: A Systematic Review of the Literature
Current Drug Safety MicroRNA-520c-3p Modulates Doxorubicin-Chemosensitivity in HepG2 Cells
Anti-Cancer Agents in Medicinal Chemistry Bio-inspired Biomaterials and their Drug Delivery Perspectives - A Review
Current Drug Metabolism Signal Transduction Inhibitors in the Treatment of Breast Cancer
Current Medicinal Chemistry - Anti-Cancer Agents Inhibition of Early Upstream Events in Prodromal Alzheimer’s Disease by Use of Targeted Antioxidants
Current Aging Science Cetuximab, A Chimeric Anti-Epidermal Growth Factor Receptor Monoclonal Antibody, in Colorectal Cancer Treatment
Current Cancer Therapy Reviews Hypoxia and Oxidative Stress in the Pathogenesis of Gynecological Cancers and in Therapeutical Options
Current Cancer Therapy Reviews Potential Use of Drug Loaded Nano Composite Pectin Scaffolds for the Treatment of Ovarian Cancer
Current Drug Delivery Gene Delivery for Periodontal Tissue Engineering: Current Knowledge – Future Possibilities
Current Gene Therapy A Novel Platinum-based Compound with Preferential Cytotoxic Activity against a Panel of Cancer Cell Lines
Anti-Cancer Agents in Medicinal Chemistry Mechanisms of Allostery and Membrane Attachment in Ras GTPases: Implications for Anti-Cancer Drug Discovery
Current Medicinal Chemistry