The high-throughput determination of protein-ligand complexes is an important element of the drug discovery pipeline. While it has benefitted from technological and methodological advances over the last two decades, there are still steps requiring human intervention. Maria will be exploring the applicability of machine learning and artificial intelligence to increase automation and reduce human bias in ligand identification and placement. Her project also involves improvement of the detection sensitivity and ligand conformational sampling. This is a challenging application of AI, which can build on Astex’s vast amount of crystallographic and growing pool of cryo-EM protein-ligand complex structures.

Maria is currently a Research Associate in the Computational Chemistry & Informatics Department at Astex Pharmaceuticals.