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.