Abstract
The quantitative structure activity relationship (QSAR) study is the most cited and reliable computational technique used for decades to obtain information about a substituent’s physicochemical property and biological activity. There is step-by-step development in the concept of QSAR from 0D to 2D. These models suffer various limitations that led to the development of 3D-QSAR. There are large numbers of literatures available on the utility of 3D-QSAR for drug design. Three-dimensional properties of molecules with non-covalent interactions are served as important tool in the selection of bioactive confirmation of compounds. With this view, 3D-QSAR has been explored with different advancements like COMFA, COMSA, COMMA, etc. Some reports are also available highlighting the limitations of 3D-QSAR. In a way, to overcome the limitations of 3D-QSAR, more advanced QSAR approaches like 4D, 5D and 6D-QSAR have been evolved. Here, in this present review we have focused more on the present and future of more predictive models of QSAR studies. The review highlights the basics of 3D to 6D-QSAR and mainly emphasizes the advantages of one dimension over the other. It covers almost all recent reports of all these multidimensional QSAR approaches which are new paradigms in drug discovery.
Keywords: Biological activity, Molecular descriptors, Multidimensional QSAR, Physicochemical property, QSAR.
Mini-Reviews in Medicinal Chemistry
Title:Recent Advances in Multidimensional QSAR (4D-6D): A Critical Review
Volume: 14 Issue: 1
Author(s): Manoj G. Damale, Sanjay N. Harke, Firoz A. Kalam Khan, Devanand B. Shinde and Jaiprakash N. Sangshetti
Affiliation:
Keywords: Biological activity, Molecular descriptors, Multidimensional QSAR, Physicochemical property, QSAR.
Abstract: The quantitative structure activity relationship (QSAR) study is the most cited and reliable computational technique used for decades to obtain information about a substituent’s physicochemical property and biological activity. There is step-by-step development in the concept of QSAR from 0D to 2D. These models suffer various limitations that led to the development of 3D-QSAR. There are large numbers of literatures available on the utility of 3D-QSAR for drug design. Three-dimensional properties of molecules with non-covalent interactions are served as important tool in the selection of bioactive confirmation of compounds. With this view, 3D-QSAR has been explored with different advancements like COMFA, COMSA, COMMA, etc. Some reports are also available highlighting the limitations of 3D-QSAR. In a way, to overcome the limitations of 3D-QSAR, more advanced QSAR approaches like 4D, 5D and 6D-QSAR have been evolved. Here, in this present review we have focused more on the present and future of more predictive models of QSAR studies. The review highlights the basics of 3D to 6D-QSAR and mainly emphasizes the advantages of one dimension over the other. It covers almost all recent reports of all these multidimensional QSAR approaches which are new paradigms in drug discovery.
Export Options
About this article
Cite this article as:
Damale G. Manoj, Harke N. Sanjay, Kalam Khan A. Firoz, Shinde B. Devanand and Sangshetti N. Jaiprakash, Recent Advances in Multidimensional QSAR (4D-6D): A Critical Review, Mini-Reviews in Medicinal Chemistry 2014; 14 (1) . https://dx.doi.org/10.2174/13895575113136660104
DOI https://dx.doi.org/10.2174/13895575113136660104 |
Print ISSN 1389-5575 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5607 |
- 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
-
Revision and Implementation of “Clinical Guideline for Tuberculosis and HIV in Prisons”, Great Tehran Prison, Iran
Infectious Disorders - Drug Targets Predicting Antimicrobial Drugs and Targets with the MARCH-INSIDE Approach
Current Topics in Medicinal Chemistry An Update on Autoinflammatory Diseases
Current Medicinal Chemistry Human Peroxiredoxins 1 and 2 and Their Interacting Protein Partners; Through Structure Toward Functions of Biological Complexes
Protein & Peptide Letters Design, Synthesis and Biological Evaluation of Carbazole Derivatives as Antitubercular and Antibacterial Agents
Current Bioactive Compounds Safer, Greener, and More Facile Alternatives for Synthesis with Organic Azides
Current Organic Synthesis Modulation of Proinflammatory Bacteria- and Lipid-Coupled Intracellular Signaling Pathways in a Transwell Triple Co-Culture Model by Commensal Bifidobacterium Animalis R101-8
Anti-Inflammatory & Anti-Allergy Agents in Medicinal Chemistry Genetic Variants of Drug Metabolizing Enzymes and Drug Transporter (ABCB1) as Possible Biomarkers for Adverse Drug Reactions in an HIV/AIDS Cohort in Zimbabwe
Current HIV Research The Lord of the Bacteria: The Fellowship of the Leader and Other Serine Protease Inhibitors
Current Pharmaceutical Design Adaptors in Toll-Like Receptor Signaling and their Potential as Therapeutic Targets
Current Drug Targets Key Sites for P2X Receptor Function and Multimerization: Overview of Mutagenesis Studies on a Structural Basis
Current Medicinal Chemistry Selecting the Components for a Safe and Efficient Tuberculosis Subunit Vaccine - Recent Progress and Post-Genomic Insights
Current Pharmaceutical Biotechnology Strategies for Developing Tuberculosis Vaccines: Emerging Approaches
Current Drug Targets Graphical Abstracts
Letters in Drug Design & Discovery Nanocarriers as Prospective Approach in Effective Management of Acne Vulgaris
Micro and Nanosystems Methylenetetrahydrofolate Reductase: Biochemical Characterization and Medical Significance
Current Pharmaceutical Design Meet Our Executive Editor
Current HIV Research Imaging Reporters and Multimodal Molecular Bio-Imaging: A Database of Available Probes for Multi-Modality Bio-Imaging of Reporter Gene Expression
Recent Patents on Medical Imaging Effects of Edible Algae Polysaccharides on Allergic, Inflammatory, and Anti-Tumor Responses Through Toll-Like Receptor 4
Anti-Inflammatory & Anti-Allergy Agents in Medicinal Chemistry Dendritic Cells and Macrophages: Same Receptors but Different Functions
Current Immunology Reviews (Discontinued)