QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP STUDY OF INHIBITORY ACTIVITIES OF 5LIPOXYGENASE AND DESIGN NEW COMPOUNDS BY DIFFERENT CHEMOMETRICS METHODS

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BAGHBAN SHAHRI FATEMEH; NIAZI ALI; Akrami Ahmad

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Journal: Iranian Journal of Mathematical Chemistry Year:2016 | Volume:7 | Issue:1 Page(s): 47-59

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Title

QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP STUDY OF INHIBITORY ACTIVITIES OF 5LIPOXYGENASE AND DESIGN NEW COMPOUNDS BY DIFFERENT CHEMOMETRICS METHODS

Author(s)

BAGHBAN SHAHRI FATEMEH | NIAZI ALI | Akrami Ahmad | Issue Writer Certificate

Keywords

QSARQ2

1-PHENYL [2H] -TETRAHYDRO-TRIAZINE-3-ONEANALOGUESQ2

MLRQ2

LS-SVMQ2

Abstract

A quantitative structure-activity relationship (QSAR) study was conducted for the prediction of inhibitory activity of 1-phenyl [2H] -tetrahydro-triazine-3-one analogues as inhibitors of 5-Lipoxygenase. The inhibitory activities of the 1-phenyl [2H] -tetrahydro-triazine-3-one analogues modeled as a function of molecular structures using chemometrics methods such as multiple linear regression (MLR) and least squares support vector machines (LS-SVM). The obtained models were applied to predict the inhibitory activity of compounds which were not in the modeling procedure. The results of models showed high prediction ability with root mean square error of prediction of 0.167 and 0.061 for MLR and LS-SVM, respectively. The LS-SVM method was used for prediction of inhibitory activity of the new inhibitor derivatives.

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APA: Copy

BAGHBAN SHAHRI, FATEMEH, NIAZI, ALI, & Akrami, Ahmad. (2016). QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP STUDY OF INHIBITORY ACTIVITIES OF 5?LIPOXYGENASE AND DESIGN NEW COMPOUNDS BY DIFFERENT CHEMOMETRICS METHODS. IRANIAN JOURNAL OF MATHEMATICAL CHEMISTRY, 7(1), 47-59. SID. https://sid.ir/paper/205529/en

Vancouver: Copy

BAGHBAN SHAHRI FATEMEH, NIAZI ALI, Akrami Ahmad. QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP STUDY OF INHIBITORY ACTIVITIES OF 5?LIPOXYGENASE AND DESIGN NEW COMPOUNDS BY DIFFERENT CHEMOMETRICS METHODS. IRANIAN JOURNAL OF MATHEMATICAL CHEMISTRY[Internet]. 2016;7(1):47-59. Available from: https://sid.ir/paper/205529/en

IEEE: Copy

FATEMEH BAGHBAN SHAHRI, ALI NIAZI, and Ahmad Akrami, “QUANTITATIVE STRUCTURE ACTIVITY RELATIONSHIP STUDY OF INHIBITORY ACTIVITIES OF 5?LIPOXYGENASE AND DESIGN NEW COMPOUNDS BY DIFFERENT CHEMOMETRICS METHODS,” IRANIAN JOURNAL OF MATHEMATICAL CHEMISTRY, vol. 7, no. 1, pp. 47–59, 2016, [Online]. Available: https://sid.ir/paper/205529/en

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