Development of 3D-QSAR combination approach for discovering and analysing neuraminidase inhibitors in silico

Chun Yuan Lin, Hsiao Chieh Chi, Kuei Chung Shih, Jiayi Zhou, Nai Wan Hsiao, Chuan Yi Tang

Research output: Contribution to journalArticle

Abstract

Zanamivir and Oseltamivir are both sialic acid analog inhibitors of Neuraminidase (NA), which is an important target in influenza A virus treatment. Quantitative Structure-Activity Relationships (QSAR) is a common computational method for correlating the structural properties of compounds (or inhibitors) with their biological activities. The pharmcophore model easily and quickly recognises related inhibitors and also fits the binding site interaction features of a protein structure. The Comparative Molecular Similarity Index Analysis (CoMSIA) model easily optimises molecular structures and describes the limit range of molecule weights. This study proposes a combination approach that integrates these two models based on the same training set inhibitors in order to screen and optimize NA inhibitor candidates during drug design.

Original languageEnglish
Pages (from-to)305-320
Number of pages16
JournalInternational Journal of Data Mining and Bioinformatics
Volume9
Issue number3
DOIs
Publication statusPublished - 2014

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activity structure
Quantitative Structure-Activity Relationship
Neuraminidase
Computer Simulation
Zanamivir
Oseltamivir
Drug Design
Influenza A virus
model analysis
N-Acetylneuraminic Acid
Molecular Structure
contagious disease
candidacy
Binding Sites
Binding sites
Computational methods
Bioactivity
drug
Viruses
Weights and Measures

All Science Journal Classification (ASJC) codes

  • Information Systems
  • Biochemistry, Genetics and Molecular Biology(all)
  • Library and Information Sciences

Cite this

Lin, Chun Yuan ; Chi, Hsiao Chieh ; Shih, Kuei Chung ; Zhou, Jiayi ; Hsiao, Nai Wan ; Tang, Chuan Yi. / Development of 3D-QSAR combination approach for discovering and analysing neuraminidase inhibitors in silico. In: International Journal of Data Mining and Bioinformatics. 2014 ; Vol. 9, No. 3. pp. 305-320.
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Development of 3D-QSAR combination approach for discovering and analysing neuraminidase inhibitors in silico. / Lin, Chun Yuan; Chi, Hsiao Chieh; Shih, Kuei Chung; Zhou, Jiayi; Hsiao, Nai Wan; Tang, Chuan Yi.

In: International Journal of Data Mining and Bioinformatics, Vol. 9, No. 3, 2014, p. 305-320.

Research output: Contribution to journalArticle

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