Diamond Light Source is the UK’s national synchrotron science facility. By accelerating electrons to near light-speed, Diamond generates brilliant beams of light from infra-red to X-rays which are used for academic and industry research and development across a range of scientific disciplines including biology and medicine, physics and chemistry, materials science, engineering, geology, and environmental sciences.
Diamond’s ground-breaking XChem facility for crystallographic fragment screening provides routine access to this powerful experiment in early drug discovery, that is otherwise prohibitively challenging. The facility is in high demand by both academic and industrial users world-wide, hosting 30-40 experiments annually, and moreover is at the forefront of developing methodologies of both fragment screening, and progressing hits to biological potency.
In 2020, an XChem experiment triggered the COVID Moonshot, a fully open-science drug discovery effort that, by targeting the SARS-CoV-2 Main protease with an aggressively structure-enabled approach, achieved a pre-clinical candidate and in less than 2 years. It is now also partner in two of the 9 NIH/NIAID-funded Centres of the Antiviral Drug Discovery (AViDD) program, namely the AI-driven, Structure-enabled Antiviral Platform (ASAP) and Rapidly Emerging Antiviral Drug Development Initiative (READDI) Centres. The overarching goal of both Centres is to develop novel, globally accessible antiviral therapeutics, for the current and future pandemics; and in doing so establish open knowledge bases that de-risk and accelerate antiviral discovery and development beyond the Centres.
About the Funding
This role is part of a major EU funded international project called ‘Fragment-Screen’, involving six leading research centres across Europe together with seven industrial partners including IBM and Astex Pharmaceuticals. Working together we will make advances in the application of X-ray crystallography, cryo-EM and NMR for fragment screening, as well as applying advanced computational approaches to hit identification and development.
Details on the overall project are available here
About the Role
Within Fragment-Screen, we have an unprecedented opportunity for a Senior Software Scientist or Post-Doctoral Research Associate to lead / support our efforts to transform the landscape of computational chemistry for progressing fragment hits to on-scale potency, through the Fragalysis Cloud project. Developed by XChem as an open-source webstack, it provides a collaboration platform for fragment data dissemination, and hit analysis and progression through HPC-execution of cutting-edge algorithms.
This role will manage development of the platform; develop, embed, and harden algorithms, both your own and of collaborators that you will help engage; join and oversee project-specific compound design; and join our development of HT synthetic chemistry methodologies for dramatically improving the productivity of fragment progression. The scientist will be embedded in the XChem/I04‑1 team, and directly work with our international consortium partners, collaborators and indeed XChem users.
Further responsibilities will include:
If appointed at the Senior Software Scientist level, you will additionally:
Applicants will be considered at either PDRA or Senior Software Scientist level, depending on the strength of your knowledge, skills, experience, and qualifications.
This position is available until 31st January 2026 in the first instance.
