Speed up drug development with AI to create stable and therapeutically effective medication

(Nanowerk News) 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.
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. “We have achieved this by developing advanced quantum-mechanical methods and novel machine learning approaches used by thousands of researchers worldwide” explains Prof. Tkatchenko. 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.
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. 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.
“Receiving an ERC Proof-of-Concept grant is a highly competitive and prestigious achievement that recognises both the excellence and the impact of Prof. Tkatchenko’s research”, stated Rector Jens Kreisel. “We are proud to have such accomplished scientists in our University, and we look forward to seeing the results.”
Source: Université du Luxembourg (Note: Content may be edited for style and length)