The Bio-Structure Hub: Accessible AI Structure Prediction for Life Science Researchers

Abstract

AI-based biomacromolecular structure prediction has revolutionized fields from fundamental molecular function studies to drug discovery. However, successfully exploiting these new computational tools requires specialized knowledge, robust compute hardware, and customized software setups, which creates significant accessibility barriers for life scientists. To maximize the scientific potential of these methods, the Scientific Software Center (SSC) at Heidelberg University established the Bio-Structure Hub. The Hub serves as a central infrastructure and accessible entry point, offering optimized AI software installations on suitable resources alongside crucial domain expertise and consultation. The Bio-Structure Hub thus empowers the local research community to optimally utilize state-of-the-art structure prediction methods. In the first 12 months of providing our service we completed 15 projects of various lengths, including long term mentoring and collaborations.