Sipos-Szabó Levente

Development and application of high throughout virtual screening methods

Budapesti Műszaki és Gazdaságtudományi Egyetem

Oláh György Doktori Iskola (Kémia és Vegyészmérnöki tudományok)

Bajusz Dávid

egyéni

PhD

Chemical space is term coined in 1996 for the collection of compounds that are conceivable based on the known chemical rules of connecting atoms. Driven by the need to discover new chemical material to combat disease, medicinal chemists are exploring larger portions of this chemical universe, with the help of state-of-the-art computational modelling and cheminformatics solutions. In the Medicinal Chemistry Research Group at the Research Centre for Natural Sciences, we are developing new methods to enable the virtual screening of compound libraries with unprecedented size, to rationalize the time and cost burden of synthesizing and testing new pharmacologically active compounds. The PhD candidate will participate in these research efforts, with the development and application of “ultra-high throughput” virtual screening methods (capable of processing compound libraries on the billions scale, or even larger). This may include new-generation screening workflows, relying on GPU-accelerated or AI-enhanced docking methods, as well as developing completely new methods based on original ideas. The latter may rely on the utilization of pharmacophore- or shape-based approaches, and/or relational database structures. The PhD research will fit into existing projects, where the diverse research portfolio of our group (CNS and oncological protein targets, protein-protein interactions, etc.) will provide relevant case studies for the experimental validation of the developed methods.

2024-02-01

2028-01-31

folyamatban lévő

Development and application of high throughout virtual screening methods