Browsing by Subject "quantitative structure activity relation"
Now showing items 1-16 of 16
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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 ...
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Computational design of novel fullerene analogues as potential HIV-1 PR inhibitors: Analysis of the binding interactions between fullerene inhibitors and HIV-1 PR residues using 3D QSAR, molecular docking and molecular dynamics simulations
(2008)A series of experimentally reported as well as computationally designed monoadducts and bisadducts of [60]fullerene analogues have been used in order to analyze the binding interactions between fullerene based inhibitors ...
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Article
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 ...
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Article
HIV-1 integrase: From biology to chemotherapeutics
(2007)AIDS has claimed the lives of 25 million people worldwide, an additional 40 million people are HIV-infected and new cases are being diagnosed every year. Despite the fact that HAART has moved AIDS from the category of ...
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Article
HIV-1 integrase: From biology to chemotherapeuticsAAA
(2007)AIDS has claimed the lives of 25 million people worldwide, an additional 40 million people are HIV-infected and new cases are being diagnosed every year. Despite the fact that HAART has moved AIDS from the category of ...
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Article
Identification of a series of novel derivatives as potent HCV inhibitors by a ligand-based virtual screening optimized procedure
(2007)This paper presents the results of a ligand-based virtual screening optimized procedure on 98 compounds which have been recently evaluated as inhibitors of genotype 1 HCV polymerase. First, quantitative structure-activity ...
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Article
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 ...
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Ligand - Based virtual screening procedure for the prediction and the identification of novel β-amyloid aggregation inhibitors using Kohonen maps and Counterpropagation Artificial Neural Networks
(2011)In this work we have developed an in silico model to predict the inhibition of β-amyloid aggregation by small organic molecules. In particular we have explored the inhibitory activity of a series of 62 N-phenylanthranilic ...
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LiSIs: An online scientific workflow system for virtual screening
(2015)Modern methods of drug discovery and development in recent years make a wide use of computational algorithms. These methods utilise Virtual Screening (VS), which is the computational counterpart of experimental screening. ...
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Article
LiSIs: An online scientific workflow system for virtual screeningAAA
(2015)Modern methods of drug discovery and development in recent years make a wide use of computational algorithms. These methods utilise Virtual Screening (VS), which is the computational counterpart of experimental screening. ...
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Article
Molecular optimization using computational multi-objective methods
(2007)Improving the profile of a molecule for the drug-discovery process requires the simultaneous optimization of numerous, often competing objectives. Traditionally, standard chemo-informatics methods ignored this problem and ...
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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 ...
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Article
A novel QSAR model for predicting induction of apoptosis by 4-aryl-4H-chromenes
(2006)A linear quantitative structure-activity relationship (QSAR) model is presented for modeling and predicting induction of apoptosis by 4-aryl-4H-chromenes. The model was produced by using the multiple linear regression (MLR) ...
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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 ...
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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), ...
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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 ...