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|a eng
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1 |
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|a Du, Qi-Shi
|e verfasserin
|4 aut
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|a Multiple field three dimensional quantitative structure-activity relationship (MF-3D-QSAR)
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|c 2008
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|a Text
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|a ohne Hilfsmittel zu benutzen
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|a Date Completed 27.03.2008
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|a Date Revised 17.12.2007
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|a published: Print
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|a Citation Status MEDLINE
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|a (c) 2007 Wiley Periodicals, Inc. J Comput Chem, 2008.
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|a 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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|a Antiviral Agents
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|a Enzyme Inhibitors
|2 NLM
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|a Neuraminidase
|2 NLM
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|a EC 3.2.1.18
|2 NLM
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| 700 |
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|a Huang, Ri-Bo
|e verfasserin
|4 aut
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|a Wei, Yu-Tuo
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|a Du, Li-Qin
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|a Chou, Kuo-Chen
|e verfasserin
|4 aut
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 29(2008), 2 vom: 30. Jan., Seite 211-9
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
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