Substituent effects of thiazoline derivatives for fungicidal activities against Magnaporthe grisea

Title
Substituent effects of thiazoline derivatives for fungicidal activities against Magnaporthe grisea
Authors
이진각송진수남기달한호규윤창노
Keywords
Magnaporthe grisea; fungicide; QSAR; Multiple linear regression; Neural network
Issue Date
2011-02
Publisher
Pesticide biochemistry and physiology
Citation
VOL 99, NO 2, 125-130
Abstract
For the development of highly active fungicides against Magnaporthe grisea, we studied the substituent effects at three sites (ortho, meta, or para) of R1 and at various sites of R2 aromatic rings in thiazoline derivatives at a 10 ppm concentration for fungicidal activities against this target. Quantitative structural-activity relationships (QSAR) analysis to study the relationship between the substituent effects and the activities of the compounds was carried out by using multiple linear regression (MLR) and neural networks (NN). The results of the MLR and the NN showed good correlations (r2 values of 0.849 and 0.884, respectively) between the selected descriptors and the activities in the training set. The descriptors, including a Hammett constant (Q1pR), Connolly surface area (SA2R), and the substituent volume (SV1R C2,3), play an important role for the activities of the compounds. Although the descriptors of an optimum MLR model were used in NN, the results were little improved by the NN, implying that the descriptors used in the MLR model included good linear relationships.
URI
http://pubs.kist.re.kr/handle/201004/38397
ISSN
0048-3575
Appears in Collections:
KIST Publication > Article
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