Since 2015 the XChem beamline at Diamond (http://www.diamond.ac.uk/Beamlines/Mx/Fragment-Screening.html) has been perfoming high-throughput fragment screening using X-ray crystallography; 1000 compounds individually screened in a week. This world-wide user programme is used by ~30 academic groups per year. Such groups, having found 10s of experimentally determined, are then tasked with finding best-practice for designing novel compounds in a structure-based drug design programme. Many computational tools exist to optimise such hits, however finding cost-effective and usable solutions is challenging. For example, many open-source tools are available to be used but require guidance and knowledge to use and interoperate between.<br/>These problems have led to the development of the CCP CompMedChem (http://www.ccp-cmc.org/) - a CCP for in silico small molecule compound design. Built up of academic method developers, industrial computer-aided drug design groups and software providers. CCP CMC aims are threefold. 1) Facilitate naive user access to computational chemistry best-practice and tools. 2) Build an academic route-to-market for tools and technologies. 3) Build a forum that allows novel method development that speaks to the needs of pharma. In this talk I will discuss XChem’s scientific challenge , the technical solutions (Python Luigi and Docker) we are building, the partnerships (such as CCP CMC) we have established and the future plans we envisage.

Diamond, XChem and CCP-CompMedChem:Creating user-focused tools and workflows for structure-based drug design

255th National Meeting (2018)

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