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Team Leader XChem

University of Oxford - Medical Sciences, Nuffield Department of Medicine (NDM), Structural Genomics Consortium (SGC)

Location: Oxford
Salary: £40,792 to £48,677 per annum
Hours: Full Time
Contract Type: Fixed-Term/Contract
Placed On: 21st March 2019
Closes: 7th May 2019
Job Ref: 139916

Medical Sciences, Nuffield Department of Medicine (NDM), Structural Genomics Consortium (SGC), Old Road Campus Research Building Headington, Oxford

Grade 8: £40,792 - £48,677 p.a.

We are looking for an experienced computational chemist to head the Fragalysis project for automating fragment hit progression, part of the XChem collaboration between SGC and Diamond. The project falls under direction of Professor Frank von Delft, jointly PI for protein crystallography at the Structural Genomics Consortium (SGC) and Principal Beamline Scientist at beamline i04-1 at Diamond Light Source (DLS). The collaboration led to the world-first XChem user facility for high-throughput crystal-based fragment screening (, that has to date supported >130 new fragment screens from academia and industry.

As part of the long-term strategy of the XChem facility, we are developing computational infrastructure to accelerate design of hit follow-up compounds, by embedding best practice in hypothesis generation and decision making, in a cloud environment linked to high-performance computing. This is the open source Fragalysis project (, currently in alpha but already serving 1.5k fragment hit structures to the world at large, along with early tools for compound picking. The project is in collaboration with the Rosalind Franklin Institute, and draws extensively on collaborations with groups using MD and machine learning approaches, compound enumeration, and robotic synthesis.

The Fragalysis project leader will be tasked with converting the existing proof-of-concept tool into a production-level system that is routinely usable for analysing XChem results and designing and acquiring follow-up compounds. This will entail setting the scientific direction and priorities of the project through close and continuous interaction with expert and novice users; coordinating a growing team of scientific programmers and contractors; liaising with and expanding a wide and international set of collaborators and contributors; securing further funding for the project; helping supervise students; and developing specific methodologies of their own.

The post will be based at both SGC and the Harwell campus (Diamond, Rosalind Franklin Institute), and will require working closely with Professor von Delft and several Principal Investigators at both sites.

The successful applicant should have a strong background in strategies for follow-up chemistry in FBDD, with a strong desire to drive and deliver a game-changing user programme in this area. The candidate should also be familiar with open-source computational resources (cloud-based) and should be an expert in either synthetic chemistry strategies, or computational strategies, with a focus or interest in automation in their expert area.

This full-time post is available for a fixed-term to 30 June 2021 in the first instance, and is available to start immediately.

Only applications received before 12.00 noon on 7 May 2019 will be considered.

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