Towards experiment-guided AlphaFold

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, paves the way for improved future predictive models. Our understanding of molecular structures is considerably influenced by X-ray crystallography--a technique that has served as structural biology's central pillar for many decades.