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Investigation of substituent effect of 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides on CCR5 binding affinity using QSAR and virtual screening techniques
(2006)
A linear quantitative-structure activity relationship model is developed in this work using Multiple Linear Regression Analysis as applied to a series of 51 1-(3,3-diphenylpropyl)-piperidinyl phenylacetamides derivatives ...
A combined LS-SVM & MLR QSAR workflow for predicting the inhibition of CXCR3 receptor by quinazolinone analogs
(2010)
AnovelQSARworkflowis constructed that combines MLR with LS-SVM classification techniques for the identification of quinazolinone analogs as "active" or "nonactive" CXCR3 antagonists. The accuracy of the LS-SVM classification ...
Development and evaluation of a QSPR model for the prediction of diamagnetic susceptibility
(2008)
A novel QSPR model is developed and evaluated for the prediction of diamagnetic susceptibility. The model was produced using the Multiple Linear Regression (MLR) technique on a database that consists of 406 organic compounds ...
A novel simple QSAR model for the prediction of anti-HIV activity using multiple linear regression analysis
(2006)
A quantitative-structure activity relationship was obtained by applying Multiple Linear Regression Analysis to a series of 80 1-[2-hydroxyethoxy-methyl] -6-(phenylthio) thymine (HEPT) derivatives with significant anti-HIV ...
A novel QSAR model for evaluating and predicting the inhibition activity of dipeptidyl aspartyl fluoromethylketones
(2006)
A linear quantitative structure activity relationship model is obtained using Multiple Linear Regression (MLR) analysis as applied to a series of 49 dipeptidyl aspartyl fluoromethylketone derivatives with inhibitory activity ...
In silico exploration for identifying structure-activity relationship of MEK inhibition and oral bioavailability for isothiazole derivatives
(2010)
In this study, quantitative structure-activity/property models are developed for modeling and predicting both MEK inhibitory activity and oral bioavailability of novel isothiazole-4-carboxamidines. The models developed are ...
Predictive QSAR workflow for the in silico identification and screening of novel HDAC inhibitors
(2009)
A linear Quantitative Structure-Activity Relationship (QSAR) is developed in this work for modeling and predicting HDAC inhibition by 5-pyridin-2-yl- thiophene-2-hydroxamic acids. In particular, a five-variable model is ...
Optimization of biaryl piperidine and 4-amino-2-biarylurea MCH1 receptor antagonists using QSAR modeling, classification techniques and virtual screening
(2007)
This paper presents the results of an optimization study on biaryl piperidine and 4-amino-2-biarylurea MCH1 receptor antagonists, which was accomplished by using quantitative-structure activity relationships (QSARs), ...
A novel QSPR model for predicting θ (lower critical solution temperature) in polymer solutions using molecular descriptors
(2007)
In this study, we present a new model that has been developed for the prediction of θ, (lower critical solution temperature) using a database of 169 data points that include 12 polymers and 67 solvents. For the characterization ...