Saarland University is a German university that is distinguished by its close ties to France and its strong European focus. Transcending boundaries is a hallmark of Saarland University, no matter whether these are geographical borders, cultural boundaries, barriers between academic disciplines, or outmoded divisions between academia, industry, culture, and society. The university has earned an international reputation for its research in computer science and informatics, and for work in life sciences and nanosciences.
The “Data Driven Drug Design” group led by Prof. Dr. Andrea Volkamer at the Center for Bioinformatics at Saarland University mainly contributes to two RADAR work packages (WPs): WP1“Molecular Design” and WP2 “Hazard Assessment”. In both WPs, we aim to integrate trustworthy machine learning (ML) pipelines into the workflow to reduce the time, cost, and animal use associated with experimental testing, in line with Safe-and-Sustainable-by-Design (SSbD) principles.
In WP1, the focus is on deep learning and generative artificial intelligence approaches that can suggest targeted modifications to molecular structures to enhance desired properties or reduce undesired properties, such as toxicity. These data-driven design strategies support the late-stage functionalization and targeted optimization of bio-based molecular scaffolds identified by the projectpartners. Targeted modification of functional groups will be proposed and tested to improve performance and reduce undesired properties such as toxicity.
In WP2, we developML-based toxic endpoint prediction models covering the hazard endpointsaddressed by the experimental assays of our RADAR partners. These models aredesigned to complement and support new approach methodologies (NAMs), enablingrapid, mechanism-informed screening of candidate compounds. In this way, we canidentify potential hazards early, and guide the selection of the most criticalexperiments for further testing.
Contributing to thisimportant and fascinating project is an honor for us and aligns closely withthe European focus of our university.
