Browsing by Author "Sarimveis, H."
Now showing items 1-13 of 13
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A novel QSPR model for predicting θ (lower critical solution temperature) in polymer solutions using molecular descriptors
Melagraki, G.; Afantitis, Antreas; Sarimveis, H.; Koutentis, Panayiotis Andreas; Markopoulos, J.; Igglessi-Markopoulou, O. (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 ...
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Article
A combined LS-SVM & MLR QSAR workflow for predicting the inhibition of CXCR3 receptor by quinazolinone analogs
Afantitis, Antreas; Melagraki, G.; Sarimveis, H.; Koutentis, Panayiotis Andreas; Igglessi-Markopoulou, O.; Kollias, G. (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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Development and evaluation of a QSPR model for the prediction of diamagnetic susceptibility
Afantitis, Antreas; Melagraki, G.; Sarimveis, H.; Koutentis, Panayiotis Andreas; Markopoulos, J.; Igglessi-Markopoulou, O. (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
Identification of a series of novel derivatives as potent HCV inhibitors by a ligand-based virtual screening optimized procedure
Melagraki, G.; Afantitis, Antreas; Sarimveis, H.; Koutentis, Panayiotis Andreas; Markopoulos, J.; Igglessi-Markopoulou, O. (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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In silico exploration for identifying structure-activity relationship of MEK inhibition and oral bioavailability for isothiazole derivatives
Melagraki, G.; Afantitis, Antreas; Sarimveis, H.; Igglessi-Markopoulou, O.; Koutentis, Panayiotis Andreas; Kollias, G. (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 ...
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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
Afantitis, Antreas; Melagraki, G.; Sarimveis, H.; Koutentis, Panayiotis Andreas; Markopoulos, J.; Igglessi-Markopoulou, O. (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
Afantitis, Antreas; Melagraki, G.; Koutentis, Panayiotis Andreas; Sarimveis, H.; Kollias, G. (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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Article
A novel QSAR model for evaluating and predicting the inhibition activity of dipeptidyl aspartyl fluoromethylketones
Afantitis, Antreas; Melagraki, G.; Sarimveis, H.; Koutentis, Panayiotis Andreas; Markopoulos, J.; Igglessi-Markopoulou, O. (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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A novel QSAR model for predicting induction of apoptosis by 4-aryl-4H-chromenes
Afantitis, Antreas; Melagraki, G.; Sarimveis, H.; Koutentis, Panayiotis Andreas; Markopoulos, J.; Igglessi-Markopoulou, O. (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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Article
A novel simple QSAR model for the prediction of anti-HIV activity using multiple linear regression analysis
Afantitis, Antreas; Melagraki, G.; Sarimveis, H.; Koutentis, Panayiotis Andreas; Markopoulos, J.; Igglessi-Markopoulou, O. (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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Article
Optimization of biaryl piperidine and 4-amino-2-biarylurea MCH1 receptor antagonists using QSAR modeling, classification techniques and virtual screening
Melagraki, G.; Afantitis, Antreas; Sarimveis, H.; Koutentis, Panayiotis Andreas; Markopoulos, J.; Igglessi-Markopoulou, O. (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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Prediction of intrinsic viscosity in polymer-solvent combinations using a QSPR model
Afantitis, Antreas; Melagraki, G.; Sarimveis, H.; Koutentis, Panayiotis Andreas; Markopoulos, J.; Igglessi-Markopoulou, O. (2006)In this work, a linear quantitative structure-property relationship (QSPR) model is presented for the prediction of intrinsic viscosity in polymer solutions. The model was produced by using the multiple linear regression ...
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Predictive QSAR workflow for the in silico identification and screening of novel HDAC inhibitors
Melagraki, G.; Afantitis, Antreas; Sarimveis, H.; Koutentis, Panayiotis Andreas; Kollias, G.; Igglessi-Markopoulou, O. (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 ...