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A linear quantitative structure–activity relationship (QSAR) model is presented for modeling and predicting of the IKKβ inhibitory activities. A data set containing 62 IKKβ inhibitors with known inhibitory activities was used. The whole data set was divided into a training set and a test set on the basis of K-means clustering technique. Multiple linear(More)
In this work, a quantitative structure–activity relationship study was developed to predict the NaV1.7 antagonist activities. A data set consisted of 36 compounds with known NaV1.7 antagonist activities was split into two subsets of training set and test set using hierarchical clustering technique. To select the most respective descriptors among the pool of(More)
An integrated workflow based on liquid chromatography coupled to a quadrupole-time-of-flight mass spectrometer (LC-QTOF-MS) was developed and applied to detect and identify suspect and unknown contaminants in Greek wastewater. Tentative identifications were initially based on mass accuracy, isotopic pattern, plausibility of the chromatographic retention(More)
In this study, the quantitative structure–activity relationship (QSAR) model for some pyrazole/imidazole amide derivatives as mGlu5 inhibitors was developed. The data set was split into the training and test subsets, randomly. The most relevant variables were selected using the genetic algorithm (GA) variable selection method. Multiple linear regression(More)
Parkinson's disease affects millions of people around the world. Recently, adenosine A2A receptor antagonists have been identified as a drug target for the treatment of Parkinson's disease. Consequently, there is an immediate need to develop new classes of A2A receptor antagonists. In the present analysis, three-dimensional quantitative structure-activity(More)
Quantitative structure-activity relationship (QSAR) study has been employed for predicting the inhibitory activities of the Hepatitis C virus (HCV) NS5B polymerase inhibitors . A data set consisted of 72 compounds was selected, and then different types of molecular descriptors were calculated. The whole data set was split into a training set (80 % of the(More)
The discrimination of organic and conventional production has been a critical topic of public discussion and constitutes a scientific issue. It remains a challenge to establish a correlation between the agronomical practices and their effects on the composition of olive oils, especially the phenolic composition, since it defines their organoleptic and(More)
Two and Three-dimensional quantitative structure-activity relationship (2D, 3D-QSAR) study was performed for some pyrazole-thiazolinone derivatives as EGFR kinase inhibitors using the CoMFA, CoMSIA and GA-MLR methods. The utilized data set was split into training and test set based on hierarchical clustering technique. From the five CoMSIA descriptors,(More)