Browsing by Subject "In silico screening"

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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 ...
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 ...