University of KashanIranian Journal of Mathematical Chemistry2228-64897120160301Quantitative structure activity relationship study of inhibitory activities of 5-lipoxygenase and design new compounds by different chemometrics methods47591186910.22052/ijmc.2016.11869ENF. Bagheban-ShahriChemistry,Arak Branch, Islamic Azad UniversityA. NiaziChemistry,Arak Branch, Islamic Azad UniversityA. AkramiChemistry,Arak Branch, Islamic Azad UniversityJournal Article20150308A 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.http://ijmc.kashanu.ac.ir/article_11869_1b5ded026dcd8a75a7cd052243b4ad72.pdf