Disputation von Florian Lauck am 25.11.2016, 13:00 Uhr, ZBH Raum 16

25. November 2016, von Reinhard Zierke

Einladung zur hochschulöffentlichen Disputation von
Herrn M.Sc. Bioinf. Florian Lauck

Titel der Dissertation:
A Computational Framework for Modeling Pharmaceutically Relevant Chemical Space

Einladung zur hochschulöffentlichen Disputation
im Rahmen des Promotionsverfahrens von

Herrn M.Sc. Bioinf. Florian Lauck

Titel der Dissertation:
A Computational Framework for Modeling Pharmaceutically Relevant Chemical Space

Abstract:
In drug development, there is a constant demand for new, synthesizable molecules with desirable physicochemical properties. Computational tools present a convenient and efficient way to quickly generate such molecules. In this thesis, two new deterministic algorithms were developed to facilitate the generation of large libraries of promising, synthesizable molecules. They utilize the fragment space model, which describes a chemical space by a set of fragments and connection rules.

One algorithm generates fragment spaces from molecular building blocks and synthetic chemical reactions. The molecules represented by such a space have a high likelihood of being synthesizable. The other algorithm takes a fragment space as input and exhaustively enumerates all molecules with a user-defined physicochemical profile. It is implemented with constant main memory requirements by utilizing file-based data structures in order to enable the enumeration of millions of molecules.

In addition, a graphical user interface was developed that combines several fragment space methods; Fragment Space Commander, enables users to create, visualize and edit fragment spaces and generate new molecules in a convenient way.

Datum und Uhrzeit: Freitag, 15. November 2016 um 13:00 Uhr
Ort: Zentrum für Bioinformatik, Raum 16, Bundestraße 43, 20146 Hamburg

Betreuer: Prof. Dr. Matthias Rarey

Prof. Dr. Matthias Rarey
Vorsitzender des Fach-Promotionsausschusses