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  • Informatics Colloquium 29. 11. Detection, Validation, Visualization and Characterization of . . .

    Informatics Colloquium 29. 11. 2016, 14:00 posluchárna D2 RNDr. Radka Svobodová Vařeková, Ph.D., Výzkumná skupina Výpočetní chemie, Středoevropský technologický institut Detection, Validation, Visualization and Characterization of Key Patterns in Molecular Data Abstract: Biomacromolecular structural data is one of the most interesting and important results of modern life sciences. Key parts of this data are fragments (patterns) representing biologically important regions of biomacromolecules (active or binding sites, channels, secondary structure elements, etc.). The research of these patterns can provide ground breaking results in the fields of drug discovery, medicinal chemistry, environmental research, biotechnologies etc.. On the other hand, processing of biomacromolecular structural patterns is very challenging from informatics and algorithmic point of view. The talk will describe essential steps of biomacromolecular structural patterns research - their detection, validation, visualization, comparison and characterization. Specifically, we will focus on methodologies and algorithms used in these steps and their IT challenges. Afterwards, selected scientifically interesting results of this research will be shown: a quality comparison of different molecular classes, a structure-based prediction of molecular properties and a discovery of apoptosis (programmed cell death) mechanism.

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