A comparative QSAR study of aryl-substituted isobenzofuran-1(3H)-ones inhibitors
Journal Title: Eurasian Chemical Communications - Year 2019, Vol 1, Issue 0
Abstract
A comparative workflow, including linear and non-linear QSAR models, was carried out to evaluate the predictive accuracy of models and predict the inhibition activity of a series of aryl-substituted isobenzofuran-1(3H)-ones. The data set consisted of 34 compounds was classified into the training and test sets, randomly. Molecular descriptors were selected using the genetic algorithm (GA) as a feature selection tool. Various linear models based on multiple linear regression (MLR), principle component regression (PCR) and partial least square (PLS) and non-linear models based on artificial neural network (ANN), adaptive network-based fuzzy inference system (ANFIS) and support vector machine (SVM) methods were developed and compared. The accuracy of the models was studied by leave-one-out cross-validation (Q_LOO^2), Y-randomization test and group of compounds as external test set. Six descriptors were selected by GA to develop predictive models. With respect to the linear models, GA-PCR method was more accurate than the reset with statistical results of 〖 R〗_train^2=0.883, R_test^2=0.897,〖 R〗_(adj,train)^2=0.829,〖 R〗_(adj,test)^2=0.849,〖 F〗_train=24.07 and F_test=34.17. In case of non-linear models, GA-SVM (R_train^2=0.992 and R_test^2=0.997) showed high predictive accuracy for the inhibitory activity. It was found that the selected descriptors have the major roles in interpretation of biological activities of the compounds.
Authors and Affiliations
Zahra Rostami, Eslam Pourbasheer
Keywords
Related Articles
- EP ID EP658078
- DOI 10.33945/SAMI/ECC.2019.1.7
- Views 224
- Downloads 0
A green and highly effective protocol for the synthesis of N,N′-alkylidene bisamides using saccharin-N-sulfonic acid
A green and highly effective solvent-free protocol has been reported for the synthesis of N,N′-alkylidene bisamides via the reaction of arylaldehydes (1 eq.) with primary amides (2 eq.) in the presence of saccharin-N-sul...
Electrocatalytic oxidation of sulfite Ion at the surface carbon ceramic modified electrode with prussian blue
The redox properties of sulfite ion has been examind using cyclic voltammetry in acetonitrile solvent at the surface of gold, pelatin and glassy carbon electrodes. It has bben found tha, sulfite ion exhibits two electron...
Study of structure and thermal properties of styrene-butylacrylate copolymer with OMMT nanocomposite emulsions
(St-co-BA) polymer through montmorillonite (MMT) nanocomposite emulsion is prepared by in situ intercalative emulsion polymerization of styrene (St), butyl acrylate (BA) in the presence of organic modified montmorillon...
Solvent extraction, spectrophotometric determination of copper (II) from environmental samples using o-methylphenyl thiourea as a novel reagent
A simple and rapid method has been developed for solvent extraction and spectrophotometric determination of copper (II) using o-methylphenyl thiourea (OMPT) as a sensitive reagent. The basis of proposed method is formati...
Simultaneous determination of dopamine and uric acid using a glassy carbon paste electrode modified with copper- para red complex
A simple approach based on cyclic voltammetry (CV) was developed for the simultaneous determination of dopamine (DA) and uric acid (UA) in the presence of ascorbic acid (AA) using a modified glassy carbon paste electrode...