Multiple field three dimensional quantitative structure-activity relationship (MF-3D-QSAR)
(c) 2007 Wiley Periodicals, Inc. J Comput Chem, 2008.
| Publié dans: | Journal of computational chemistry. - 1984. - 29(2008), 2 vom: 30. Jan., Seite 211-9 |
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| Auteur principal: | |
| Autres auteurs: | , , , |
| Format: | Article |
| Langue: | English |
| Publié: |
2008
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| Accès à la collection: | Journal of computational chemistry |
| Sujets: | Journal Article Research Support, Non-U.S. Gov't Antiviral Agents Enzyme Inhibitors Neuraminidase EC 3.2.1.18 |
| Résumé: | (c) 2007 Wiley Periodicals, Inc. J Comput Chem, 2008. 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 |
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| Description: | Date Completed 27.03.2008 Date Revised 17.12.2007 published: Print Citation Status MEDLINE |
| ISSN: | 1096-987X |