Prof. Tkatchenko receives an ERC grant for drug development with AI

22 May 2023

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ERC proof-of-concept grant

Prof. Alexandre Tkatchenko has won an ERC proof-of-concept grant for his project aiming at speeding up drug development with artificial intelligence. This top-up funding will help bridge the gap between the results of pioneering research and the early phases of commercialisation.

The physicist Prof. Alexandre Tkatchenko of the University of Luxembourg, has received a “Proof of Concept” Grant from the European Research Council (ERC) for his project “MACHINE-DRUG”. The project aims to discover ideal drug formulations with unique machine learning algorithms, so that the drugs are both stable and therapeutically effective. The project could accelerate the process of drug formulation by 100 times, making it safer, cheaper and faster to bring novel drugs to the market.

The innovative techniques that will be developed in the “MACHINE-DRUG” project in the domains of machine learning, complex materials for pharmaceutical applications (molecular crystals), quantum mechanics and high-performance-computing (HPC), could also be applied in different fields such as food industry, agrochemicals, organic energy materials, showing that the potential applications of the outcomes of this project are limitless.

Machine learning and Quantum mechanics

Over the past decade, Prof. Alexandre Tkatchenko and his research team have developed machine learning methods and novel conceptual tools based on quantum and statistical mechanics for studying systems with thousands of atoms. His group has already demonstrated a novel computational method to predict the crystal structures of rotigotine – FDA-approved drug for Parkinson’s and restless-leg diseases – without any data from experiments.

We have achieved this by developing advanced quantum-mechanical methods and novel machine learning approaches used by thousands of researchers worldwide.

Prof. Alexandre Tkatchenko

Strengthening Research Luxembourg’s reputation

Since Prof. Tkatchenko’s arrival in Luxembourg in 2015, his team has attracted more than 10 million euros in competitive funding from the Luxembourg National Research Fund (FNR), the ERC, and the University of Luxembourg’s Institute for Advanced Studies, as well as collaborative projects with industrial partners, such as Google, Janssen Pharmaceuticals, AstraZeneca and Boehringer Ingelheim.

ERC Grants are designed to support excellent scientists and scholars in any field at the career stage when they are already established research leaders, with a recognised track record of research achievements.

About the European Research Council (ERC) 

The European Research Council, set up by the EU in 2007, is the premiere European funding organisation for excellent frontier research. Every year, it selects and funds the very best, creative researchers of any nationality and age, to run projects based in Europe. The ERC offers four core grant schemes: Starting, Consolidator, Advanced and Synergy Grants. With its additional Proof of Concept grant scheme, the ERC helps grantees to bridge the gap between grantees’ pioneering research and early phases of its commercialisation. More information:

This is the second Proof of Concept Grant to be awarded to Prof. Tkatchenko and the University of Luxembourg and represents the fifth Flagship Grant awarded to Prof. Tkatchenko by the ERC. As head of the Department of Physics and Materials Science and professor of theoretical chemical physics at the Faculty of Science, Technology and Medicine, his outstanding contributions to pushing the state of the art in molecular modelling were previously recognised by a Starting Grant in 2011, a Consolidator Grant in 2017, a Proof of Concept Grant in 2020 and an Advanced Grant in 2022.

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