Multiple field three dimensional quantitative structure-activity relationship (MF-3D-QSAR) |
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Authors: | Du Qi-Shi Huang Ri-Bo Wei Yu-Tuo Du Li-Qin Chou Kuo-Chen |
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Institution: | Guangxi University, Guangxi Key Laboratory of Subtropical Bioresource Conservation and Utilization, Nanning, Guangxi, 530004, China. duqishi@yahoo.com |
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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. |
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Keywords: | 3D-QSAR potential fields drug design neuraminidase inhibitor H5N1 influenza |
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