In Search of New Drugs with the Help of Artificial Intelligence

The project Advanced Machine Learning for Innovative Drug Discovery (AIDD) will bring together fifteen institutions from ten European countries and the University of British Columbia (Canada), which will train sixteen doctoral researchers in close collaboration with associated partners from the USA, Australia, China, Israel, and other countries. Project leader is Dr. Igor Tetko from the Institute of Structural Biology in Munich. The project builds on the institute’s experience in qualifying doctoral researchers for translational research in the areas of drug discovery and chemoinformatics. In three previous projects, it was responsible for the supervision of no less than 64 European fellows.

Artificial intelligence (AI) and machine learning are becoming an increasingly important foundation for work in the chemical industry. However, the use of AI in this sector is not easy and demands an extensive knowledge of chemistry. The aim of the new AIDD network is to train a future generation of scientists – with excellent skills in both machine learning as well as chemistry – to shape drug research through innovation.

Valuable contribution for future research in Europe

The fellows will develop methods for predicting chemical reactivity and an interpretable multi-expert system for drug discovery, integrate microscopy images and structural information for assessing the biological and toxic effects of molecules, and validate calculation models for the design of new compounds. They will especially benefit from the opportunities offered by the recently launched Helmholtz AI platform, which include seminars, courses, tutorials, and above all personal contact to Professor Fabian Theis, head of the Helmholtz Artificial Intelligence Corporation Unit (HAICU), and his team. These activities are an important component of interdisciplinary drug research at Helmholtz Zentrum München, which builds on new insights into disease mechanisms to develop new therapy approaches.

“The AIDD project combines theoretical know-how with access to valuable proprietary data and the expertise of the industrial partners in medical and synthetic chemistry, thus producing innovative AI methods. Another focus is to train the next generation of researchers in interdisciplinary drug discovery and make a valuable contribution to future research in Europe,” says Igor Tetko, the project’s coordinator.

The Marie Skłodowska-Curie Actions (MSCA) of the European Union foster international and cross-sectoral research careers. The actions are part of Horizon 2020, the European Framework Programme for Research and Innovation. The Innovative Training Networks (ITN) are the most prestigious MSCA projects, with a typical success rate of five to ten percent.

Further information on Advanced Machine Learning for Innovative Drug Discovery (AIDD)

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