Browsing by Author "Kollias, G."
Now showing items 1-4 of 4
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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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Article
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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Article
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
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 ...