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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 25, Number 10
BKCSDE 25(10)
October 20, 2004 

 
Title
QSAR Studies on the Inhibitory Activity of New Methoxyacrylate Analogues against Magnaporthe grisea (Rice Blast Disease)
Author
Young-Seob Song, Nack-Do Sung, Yong Man Yu, Bum Tae Kim*
Keywords
QSAR, β-Methoxyacrylates, Strobilurin fungicide, Fluoroolefin
Abstract
We investigate a series of synthesized β-methoxyacrylate analogues for their 3D QSAR & HQSAR against Magnaporthe grisea (Rice Blast Disease). We perform the three-dimensional Quantitative Structure-Activity Relationship (3D-QSAR) studies, using the comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) procedure. In addition, we carry out a two-dimensional Quantitative Structure-Activity Relationship (2D-QSAR) study, using the Hologram QSAR (HQSAR). We perform these studies, using 53 compounds as a training set and 10 compounds as a test set. The predictive QSAR models have conventional r2 values of 0.955 at CoMFA, 0.917 at CoMSIA, and 0.910 at HQSAR respectively; similarly, we obtain cross-validated coefficient q2 values of 0.822 at CoMFA, 0.763 at CoMSIA, and 0.816 at HQSAR, respectively. From these studies, the CoMFA model performs better than the CoMSIA model.
Page
1513 - 1520
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