The Chodera lab teams up with Andrea Volkamer to explore the interface of machine learning and free energy calculations

Professor Andrea Volkamer, Charité (Berlin) works at the frontier of structure-guided machine learning for drug discovery and kinase inhibition.

The Einstein Foundation and Stiftung Charité have awarded a BIH Einstein Visiting Fellowship to a new collaboration between the Chodera lab and Professor Andrea Volkamer of the Charité in Berlin to develop new approaches that meld structure-informed machine learning with free energy calculations to predict and design kinase polypharmacology. We will be hiring a postdoc and PhD student to be embedded within the Volkamer group within the exciting human health research environment at the Charité in Berlin. John Chodera will be making four extended visits to Berlin each year, and a significant travel budget will allow research personnel to make extended visits to both the Volkamer group at the Charité and the Chodera lab at the Memorial Sloan Kettering Cancer Center (MSKCC). [Job Postings]

An example workflow for utilizing structure-informed machine learning and free energy calculations to predict kinase polypharmacology.