Research

Thesis title: "Development of a computational methodology to detect allosteric pathways in proteins and application in drug discovery"

Thesis outline: The project aims to develop a computational platform to identify protein allosteric networks and predict allosterically important residues in proteins, bringing together the different ways that allostery has been modelled in literature. In addition, the predictions will be used together with computational methods to assess the accessibility and druggability of the cryptic pockets found in specific protein targets, and Computer-Aided Drug Discovery (CADD) techniques will be applied on them with the goal of delivering putative allosteric modulators. The findings will be included in a comprehensive computational toolbox designed to streamline the process of allosteric drug discovery, from basic research to pharmaceutical drug development, and they will hopefully offer essential insights into the mechanisms of protein allostery.

Funding: Part of the project "Allostery in Drug Discovery (ALLODD)", funded by the European Union's Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie grant agreement No 956314.

Supervisors: Christoph Rademacher, Zoe Cournia 

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