Toward experiment-guided AlphaFold: Researchers overcome AI tool's single-conformation limitation

The AI-based program AlphaFold predicts a protein's 3D structure with remarkable accuracy. However, it tends to reduce heterogeneous structures to a single dominant conformation, or shape, and overlooks experimental conditions that can alter local structure. Researchers at the Institute of Science and Technology Austria (ISTA) and international collaborators have now developed a way to guide AlphaFold with experimental data. Their approach, published in Nature Biotechnology, paves the way for improved future predictive models.