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Multiple field three dimensional quantitative structure-activity relationship (MF-3D-QSAR).
- Source :
-
Journal of computational chemistry [J Comput Chem] 2008 Jan 30; Vol. 29 (2), pp. 211-9. - Publication Year :
- 2008
-
Abstract
- A new drug design method, the multiple field three-dimensional quantitative structure-activity relationship (MF-3D-QSAR), is proposed. It is a combination and development of classical 2D-QSAR and traditional 3D-QSAR. In addition to the electrostatic and van der Waals potentials, more potential fields (such as lipophilic potential, hydrogen bonding potential, and nonthermodynamic factors) are integrated in the MF-3D-QSAR. Meanwhile, a principal component analysis (PCA) and iterative double least square (IDLS) technique is developed for predicting the bioactivity of query drug candidates. As an example, the MF-3D-QSAR is applied to the design of neuraminidase inhibitor and to prove its predictive power, and some useful findings are obtained for developing drugs against influenza virus.<br /> ((c) 2007 Wiley Periodicals, Inc. J Comput Chem, 2008.)
- Subjects :
- Algorithms
Antiviral Agents chemistry
Binding Sites
Enzyme Inhibitors chemistry
Least-Squares Analysis
Molecular Structure
Principal Component Analysis
Antiviral Agents pharmacology
Drug Design
Enzyme Inhibitors pharmacology
Influenza A Virus, H5N1 Subtype drug effects
Neuraminidase antagonists & inhibitors
Quantitative Structure-Activity Relationship
Subjects
Details
- Language :
- English
- ISSN :
- 0192-8651
- Volume :
- 29
- Issue :
- 2
- Database :
- MEDLINE
- Journal :
- Journal of computational chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 17559075
- Full Text :
- https://doi.org/10.1002/jcc.20776