Abstract
How to correctly and efficiently determine small molecules biological function is a challenge and has a positive effect on further metabonomics analysis. Here, we introduce a computational approach to address this problem. The new approach is based on AdaBoost method and featured by function group composition to the metabolic pathway analysis, which can fast and automatically map the small chemical molecules back to the possible metabolic pathway that they belong to. As a result, jackknife cross validation test and independent set test on the model reached 73.7% and 73.8%, respectively. It can be concluded that the current approach is very promising for mapping some unknown molecules possible metabolic pathway. An online predictor developed by this research is available at http://chemdata.shu.edu.cn/pathway.
Keywords: Adaboost, Jackknife cross-validation test, Independent set test, Metabolism
Protein & Peptide Letters
Title: Prediction of Small Molecules Metabolic Pathways Based on Functional Group Composition
Volume: 16 Issue: 8
Author(s): Jin Lu, Bing Niu, Liang Liu, Wen-Cong Lu and Yu-Dong Cai
Affiliation:
Keywords: Adaboost, Jackknife cross-validation test, Independent set test, Metabolism
Abstract: How to correctly and efficiently determine small molecules biological function is a challenge and has a positive effect on further metabonomics analysis. Here, we introduce a computational approach to address this problem. The new approach is based on AdaBoost method and featured by function group composition to the metabolic pathway analysis, which can fast and automatically map the small chemical molecules back to the possible metabolic pathway that they belong to. As a result, jackknife cross validation test and independent set test on the model reached 73.7% and 73.8%, respectively. It can be concluded that the current approach is very promising for mapping some unknown molecules possible metabolic pathway. An online predictor developed by this research is available at http://chemdata.shu.edu.cn/pathway.
Export Options
About this article
Cite this article as:
Lu Jin, Niu Bing, Liu Liang, Lu Wen-Cong and Cai Yu-Dong, Prediction of Small Molecules Metabolic Pathways Based on Functional Group Composition, Protein & Peptide Letters 2009; 16 (8) . https://dx.doi.org/10.2174/092986609788923374
DOI https://dx.doi.org/10.2174/092986609788923374 |
Print ISSN 0929-8665 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5305 |
- 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
-
Chagas Disease: Progress and New Perspectives
Current Medicinal Chemistry Patents Related to Pathogenic Human Coronaviruses
Recent Patents on Biotechnology Hybolites: Novel Therapeutic Tools for Targeting Hyperstructures in Bacteria
Recent Patents on Anti-Infective Drug Discovery Revision of the Regioselectivity of the Beirut Reaction of Monosubstituted Benzofuroxans with Benzoylacetonitrile. 6-Substituted quinoxaline-2-carbonitrile 1,4- dioxides: Structural Characterization and Estimation of Anticancer Activity and Hypoxia Selectivity
Current Organic Synthesis “Big Three” Infectious Diseases: Tuberculosis, Malaria and HIV/AIDS
Current Topics in Medicinal Chemistry Pulmonary Defence Mechanisms
Current Respiratory Medicine Reviews Antiretroviral Treatment as Prevention: Impact of the ‘Test and Treat’ Strategy on the Tuberculosis Epidemic
Current HIV Research miR-15b and miR-21 as Circulating Biomarkers for Diagnosis of Glioma
Current Genomics Meet Our Editorial Board Member
Current Medicinal Chemistry WITHDRAWN: Current Trends in the Detection of Biological Proteins and Immunological Assays using Graphene Quantum Dots
Current Analytical Chemistry Discovery and Development of Antibacterial Agents: Fortuitous and Designed
Mini-Reviews in Medicinal Chemistry Biologically Active 4-Thiazolidinones: A Review of QSAR Studies and QSAR Modeling of Antitumor Activity
Current Topics in Medicinal Chemistry Targeted Vaccine Adjuvants Based on Modified Cholera Toxin
Current Molecular Medicine Heart Score Estimation by Specialized Nurses in a Greek Urban Population
Current Vascular Pharmacology Modeling Anti-Allergic Natural Compounds by Molecular Topology
Combinatorial Chemistry & High Throughput Screening Regulation of Multidrug Resistance by Pro-Inflammatory Cytokines
Current Cancer Drug Targets Recent Developments in Azole Compounds as Antitubercular Agent
Mini-Reviews in Organic Chemistry Renal-Protective Activity of Dried Gel of <i>Aloe barbadensis</i> (Elwa) on Gentamicin- Induced Nephrotoxicity in Albino Rats
Current Traditional Medicine Synthesis and Anti-onchocercal Activity of Isonicotinoylhydrazones and their Copper(II) and Zinc(II) Complexes
Anti-Infective Agents Graphical Abstracts
Medicinal Chemistry