Disputation von Agnes Meyder am 14.09.2020, 10:00 Uhr
14. September 2020, von Reinhard Zierke
Einladung zur hochschulöffentlichen Disputation von
Frau Agnes Meyder
Titel der Dissertation:
Structure Profiling and Geometrical Optimization of Protein-Ligand Complexes for the Scoring Function HYDE
Abstract:
Computational drug design relies heavily on three-dimensional protein structures. They are the foundation for analyzing binding poses as well as developing new ideas for small molecule drugs. One goal in research is the prediction of binding affinity. Such predictions are made by assessing the non-covalent interactions between the small molecule and the protein as well as the change in rigidity of the overall system. Thus, a so called scoring function needs to be defined and validated on high quality protein-ligand complexes with known binding affinity data. In this thesis, the scoring function HYDE for predicting binding affinity is equipped with an updated version of its geometric optimization function GeoHYDE. In the update, the Continuous Torsion Score was newly developed and the underlying Torsion Library of 2013 revised in terms of peaks as well as the torsion rule subset analysis. Subsequently, the electron density score for individual atoms (EDIA) and molecular fragments (EDIAm) for analyzing structure deviations in contrast to their experimentally obtained electron density was developed. With EDIAm, the missing piece in the automatic high quality structure data set assemblage is now present. Thus, the tool StructureProfiler was created and the data set ProtFlex18 consisting of 2386 pockets (10 times larger than the current validation sets) was assembled. The talk will touch the three areas of improvement and show their application for the parametrization of the objective function GeoHYDE.
Datum und Uhrzeit: Montag, 14. September 2020 um 10:00 Uhr
Ort: per Videokonferenz in Zoom
Betreuer: Prof. Dr. Matthias Rarey
Bei Interesse an der Videokonferenz teilzunehmen, melden Sie sich bitte bei Agnes Meyder(meyder"AT"zbh.uni-hamburg.de).
Prof. Dr. Matthias Rarey
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