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Quantitative relationships between molecular structures and CCR5 inhibitory activities of forty two 1-amino-2-phenyl-4-(piperidin-1-yl)-butane derivatives were discovered by chemometrics tools including GA-MLR and FA-MLR as linear models and GA-LS-SVM and FA-LS-SVM as nonlinear models. GA-MLR analysis indicated that the topological (X2A) and geometrical(More)
Quantitative relationships between molecular structures and bioactivities of a set of CCR5 inhibitor derivatives were discovered. We have demonstrated the detailed application of two efficient nonlinear methods, general regression and radial basis function neural networks, for evaluation of quantitative structure–activity relationships of the studied(More)
BACKGROUND AND PURPOSE OF THE STUDY A quantitative structure activity relationship (QSAR) model based on artificial neural networks (ANN) was developed to study the activities of 29 derivatives of 3-amino-4-(2-(2-(4-benzylpiperazin-1-yl)-2-oxoethoxy) phenylamino) cyclobutenedione as C-C chemokine receptor type 1(CCR1) inhibitors. METHODS A feed-forward(More)
Quantitative relationships between molecular structure of forty eight aldehyde compounds with their known Cathepsin K inhibitory effects were discovered by partial least squares (PLS) method. Evaluation of a test set of 10 compounds with the developed PLS model revealed that this model is reliable with a good predictability. Since the QSAR study was(More)
A graphene-based carbon ionic liquid electrode modified with gold nanoparticles was fabricated. The electrochemical response of the modified electrode toward celecoxib was studied by means of cyclic voltammetry and differential pulse voltammetry. The structural morphology of the modified electrode was characterized by a scanning electron microscopy(More)
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