Recently, we have started working with the Macromolecular Crystallography group, which is based at the Diamond synchrotron in Didcot, UK. We have a common interest in enabling reproducible, user-friendly data analysis in cheminformatics and computational chemistry. As part of their XChem project, they are developing computational workflows to assist in designing follow-up compounds from fragment screening hits. Diamond is working with Informatics Matters to develop Squonk, a computational notebook with similar aims to the ChemicalToolbox we are working on. We were interested in investigating how Squonk and Galaxy could be integrated.
Recently, Tim Dudgeon from Informatics Matters and Rachael Skyner from Diamond visited Freiburg to find out more about Galaxy. We spent two days discussing and together developed a new Galaxy tool which can be used as part of a protein-ligand docking workflow. The aim is to get a Galaxy instance running at Diamond in the near future, and eventually, we hope to create a common base of tools for computational chemistry that can be utilized by both of our platforms.