Einladung zur öffentlichen Disputation
von Frau Andrea Volkamer
Montag, 14. Januar 2013 um 14 Uhr
ZBH - Zentrum für Bioinformatik, Bundesstr. 43, Raum 16
"COMPASITE – Computer-aided active site analysis of protein structures"
Abstract:
Molecular recognition and binding of small molecules to a protein is the foundation for the maintenance of biological systems. In this context, the 3D structure of the protein, more precisely, the structure of the active site, plays a fundamental role. Understanding and modifying the mechanism of ligand binding is of high practical interest in pharmaceutical and biotechnological research. Due to the growing number of available three dimensional protein structures, efficient computational methods are needed to assist experimental approaches.
In this dissertation, strategies for structure-based computer-aided active site analysis have been designed. Since the active site of a protein is the key to its function, the first step in this work was the development of a novel algorithm for binding site detection. For predicted sites, several global and local descriptors can subsequently be calculated and used for protein assessment. For protein classification, the descriptors are incorporated into hierarchical clustering, machine learning and nearest neighbor search techniques. These classifiers can be used to prioritize potential disease modifying proteins in drug development processes, and to annotate protein function.
Since many approaches suffer from the rigid modeling of the naturally flexible structure of proteins, an approach for active site comparison based on the TrixX triangle descriptors of the active site, accounting for small changes in the binding site, has been established.
In a subsequent collaborative study, the shape complementarity requirement for molecular recognition has been explored. The designed methods have been evaluated in several comparison and application studies and showed good results.
(Vortrag auf Englisch)
Alle Mitglieder des Fachbereichs Informatik sind zu dieser öffentlichen Veranstaltung herzlich eingeladen.
Kontakt:
Prof. Dr. Tilo Böhmann
Vorsitzender des Promotionsprüfungsausschusses
