Abstract
QSAR study on a data set of 5-lipoxygenase inhibitors (1-phenyl [2H]-tetrahydro-triazine-3-one analogues) was carried out by using Support Vector Regression (SVR) and physicochemical parameters. Wrapper methods were used to select descriptors, while Leave-One-Out Cross Validation (LOOCV) method and independent set test were used to judge the predictive power of different models. We found out that the generalization ability of SVR model outperformed multiple linear regression (MLR) and Partial Least Squares (PLS) models in this work. An online web server for activity prediction is available at http://chemdata.shu.edu.cn/qsar5lip.
Keywords: Support vector regressions, 1-phenyl [2H]-tetrahydro-triazine-3-one analogues, Leave-one-out cross-validation, Feature selection, Wrapper, Multiple linear regression (MLR), Partial least squares (PLS) analysis
Medicinal Chemistry
Title:QSAR Study On 5-Lipoxygenase Inhibitors Based on Support Vector Machine
Volume: 8 Issue: 6
Author(s): Bing Niu, Qiang Su, Xiaochen Yuan, Wencong Lu and Juan Ding
Affiliation:
Keywords: Support vector regressions, 1-phenyl [2H]-tetrahydro-triazine-3-one analogues, Leave-one-out cross-validation, Feature selection, Wrapper, Multiple linear regression (MLR), Partial least squares (PLS) analysis
Abstract: QSAR study on a data set of 5-lipoxygenase inhibitors (1-phenyl [2H]-tetrahydro-triazine-3-one analogues) was carried out by using Support Vector Regression (SVR) and physicochemical parameters. Wrapper methods were used to select descriptors, while Leave-One-Out Cross Validation (LOOCV) method and independent set test were used to judge the predictive power of different models. We found out that the generalization ability of SVR model outperformed multiple linear regression (MLR) and Partial Least Squares (PLS) models in this work. An online web server for activity prediction is available at http://chemdata.shu.edu.cn/qsar5lip.
Export Options
About this article
Cite this article as:
Niu Bing, Su Qiang, Yuan Xiaochen, Lu Wencong and Ding Juan, QSAR Study On 5-Lipoxygenase Inhibitors Based on Support Vector Machine, Medicinal Chemistry 2012; 8 (6) . https://dx.doi.org/10.2174/1573406411208061108
DOI https://dx.doi.org/10.2174/1573406411208061108 |
Print ISSN 1573-4064 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-6638 |
Call for Papers in Thematic Issues
Carbohydrates in Computational and Medicinal Chemistry
Carbohydrates are the most essential organic molecules and are involved in the maintenance of various physiological and metabolic processes in living organisms. Carbohydrate-based compounds have come to the attention of researchers because of their significant contributions to biological functions, such as cell development and cell proliferation, connections between several cells, ...read more
Recent Advances in the Medicinal Chemistry of Cancer
Scope of the Thematic Issue: Correlation between structure and function is one of the important aspects of the success of anti-cancer compounds associated with their structure-activity interactions, physiology, biochemical, molecular, and genetic processes. Overcoming these obstacles is key to obtaining further insights into developments in rational drug design, bioorganic chemistry, ...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
Related Articles
-
Combined Modality Treatment of Limited Stage Small Cell Carcinoma of the Lung
Reviews on Recent Clinical Trials Antidiabetic Drugs: Mechanisms of Action and Potential Outcomes on Cellular Metabolism
Current Pharmaceutical Design Patents in Oxidative Stress in Preeclampsia
Recent Patents on Biomarkers The Use of Radioactive Iodine in the Management of Hyperthyroidism in Children
Current Drug Targets - Immune, Endocrine & Metabolic Disorders Natural Chemical Entities as Bioactive Moiety from Weaver Ant, <i>Oecophylla smaragdina</i>: An In Vitro and In-silico Study
Letters in Drug Design & Discovery Integrating Bioinformatics and Computational Biology: Perspectives and Possibilities for In Silico Network Reconstruction in Molecular Systems Biology
Current Bioinformatics Antidotes for Acute Cyanide Poisoning
Current Pharmaceutical Biotechnology Nanoparticles, Neurotoxicity and Neurodegenerative Diseases
Current Drug Metabolism Structural Requirements for Efficient Phosphorylation of Nucleotide Analogs by Human Thymidylate Kinase
Mini-Reviews in Medicinal Chemistry Pharmacotherapeutic Potential of Garlic in Age-Related Neurological Disorders
CNS & Neurological Disorders - Drug Targets “PARG Inhibitors’ Success: A Long Way to Go!”
Current Enzyme Inhibition Current and Future Challenges in Primary Sjogren’s Syndrome
Current Pharmaceutical Biotechnology Tracking Stem Cells for Cellular Therapy in Stroke
Current Pharmaceutical Design A Mini-Review on Thalidomide: Chemistry, Mechanisms of Action, Therapeutic Potential and Anti-Angiogenic Properties in Multiple Myeloma
Current Medicinal Chemistry Phenolic Compounds as Antioxidants: Carbonic Anhydrase Isoenzymes Inhibitors
Mini-Reviews in Medicinal Chemistry Molecularly Imprinted Polymers: Artificial Receptors with Wide-Ranging Applications
Micro and Nanosystems Stem Cell Plasticity, Neuroprotection and Regeneration in Human Eye Diseases
Current Stem Cell Research & Therapy Melatonin and Respiratory Diseases: A Review
Current Topics in Medicinal Chemistry Recent Progress Toward Hydrogen Medicine: Potential of Molecular Hydrogen for Preventive and Therapeutic Applications
Current Pharmaceutical Design Contribution of Organic Bee Pollen to the Determination of Botanical Origin of Honey and its Impact on its Biological Properties
Current Bioactive Compounds