Multiple field three dimensional quantitative structure-activity relationship (MF-3D-QSAR).
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.
Du
Qi-Shi
QS
Guangxi University, Guangxi Key Laboratory of Subtropical Bioresource Conservation and Utilization, Nanning, Guangxi, 530004, China. duqishi@yahoo.com
Huang
Ri-Bo
RB
Wei
Yu-Tuo
YT
Du
Li-Qin
LQ
Chou
Kuo-Chen
KC
D000465:Algorithms; D000998:Antiviral Agents / Q000737:chemistry / Q000494:pharmacology*; D001665:Binding Sites; D015195:Drug Design; D004791:Enzyme Inhibitors / Q000737:chemistry / Q000494:pharmacology*; D053124:Influenza A Virus, H5N1 Subtype / Q000187:drug effects*; D016018:Least-Squares Analysis; D015394:Molecular Structure; D009439:Neuraminidase / Q000037:antagonists & inhibitors*; D025341:Principal Component Analysis; D021281:Quantitative Structure-Activity Relationship
D000998:Antiviral Agents; D004791:Enzyme Inhibitors; D009439:Neuraminidase