Accelerate drug development with AI to create stable and therapeutically effective treatments

(Nanowerk News) Physicist Prof. Alexandre Tkatchenko from 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 find the ideal drug formulation with a unique machine learning algorithm, so that the drug is stable and therapeutically effective. This project could speed up the drug formulation process by up to 100 times, making it safer, cheaper and faster to bring new drugs to market.

The innovative techniques to be developed in the “MACHINE-DRUG” project in the domain of machine learning, complex materials for pharmaceutical applications (molecular crystals), quantum mechanics, and high performance computing (HPC), can also be applied in areas such as the food industry, agrochemicals, organic energy materials, indicating that the potential applications of the results of this project are limitless.

During the last decade, Prof. Alexandre Tkatchenko and his research team have developed machine learning methods and new conceptual tools based on quantum mechanics and statistics to study systems with thousands of atoms. “We have achieved this by developing advanced quantum mechanics methods and new machine learning approaches that are used by thousands of researchers around the world” explained Prof. Tkatchenko. His group has demonstrated a new computational method for predicting the crystal structure of rotigotine — an FDA-approved drug for Parkinson’s disease and restless legs — without any data from experiments.

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

ERC grants are designed to support outstanding scientists and scholars in any field at a career stage when they are already established research leaders, with a recognized track record of research achievement. This is the second Proof of Concept Grant awarded to Prof. Tkatchenko and the University of Luxembourg and is the fifth Excellent Grant given to Prof. Tkatchenko by ERC. As head of the Department of Physical and Materials Science and professor of theoretical chemical physics in the Faculty of Science, Technology, and Medicine, his outstanding contribution to driving sophistication in molecular modeling was previously recognized by an Initial Grant in 2011, a Consolidator Grant in 2017, a Proof of Concept Grant in 2020 and Continuation Grants in 2022.

“Receiving the ERC Proof-of-Concept grant is a highly competitive and prestigious achievement that recognizes the excellence and impact of Prof. Tkatchenko”, said Chancellor Jens Kreisel. “We are proud to have outstanding scientists at our University, and we look forward to seeing results.”