PDRA / Senior Software Scientist - antiviral computational chemistry

£33,963 - £39,955 / £43,790 - £51,517 per annum

Harwell Science and Innovation Campus, Oxfordshire

Full time / Flexible hours considered.

2 Years Fixed Term

About Us

Diamond Light Source is one of the world’s most advanced scientific facilities. We’re home to the UK’s synchrotron light source – a giant microscope producing beams of light 10 billion times brighter than the sun. Probing the structure and composition of matter, our work drives innovation in everything from vaccines to nanotech.

About the Role

We now have an opportunity for a Post-Doctoral Research Associate or Senior Software Scientist (subject to applicant’s knowledge, skills, and experience) to perform and support the computational chemistry for progressing fragment hits to on-scale potency.

Th role will entail not only project-specific compound design, but also deploying and developing cutting-edge algorithms, and helping embed and harden them in our Cloud-based compute framework (Fragalysis). At Software scientist level this will also involve joining or leading the development of HT synthetic chemistry methodologies for dramatically improving the productivity of fragment progression.

This position will be embedded in the Diamond XChem/I04 1 team, as well as in a large international collaboration.

In May 2022, the National Institutes of health’s National Institute of allergy and infectious diseases announced 9 large Centres funded through its $1bn, 5-year Antiviral Drug Discovery (AViDD) program, to develop novel antiviral agents against SARS-CoV-2 and other viruses of pandemic potential. Both proposals that included Diamond and its XChem facility, were successful: for the AI-driven, Structure-enabled Antiviral Platform (ASAP) Centre, Diamond leads both the Target Enablement Project and the Structure Biology Core; and for the Rapidly Emerging Antiviral Drug Development Initiative (READDI) Centre, Diamond is part of the Discovery Core. The overarching goal of both Centres is to develop novel, low cost and globally accessible antiviral therapeutics, both for the current and future pandemics, and in doing so establishing open knowledge bases that de-risk and accelerate antiviral discovery and development beyond the Centres.

Crystallographic fragment screening and structure-enabled drug design were already key drivers in the development to date of such much-needed antivirals, with over 2,000 X-ray crystal structures deposited in the PDB. In particular, Diamond’s ground-breaking XChem platform for fragment screening platform 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. This collaboration forms the backbone of the ASAP Centre.

Responsibilities of this role will include:

• Collaborating with experimentalists from XChem and the ASAP consortium to progress fragment hits to on-scale potency and to identify and exploit opportunities, especially computational, for transforming the efficiency of fragment hit progression.
• Contributing to the on-going research within the group.
• Working to fulfil the aims of the research proposal.
• Managing the day-to-day running of a research project.
• Identify research objectives and carry out research activities within a given timescale.
• Leading in the analysis and authoring of scientific results in international peer-reviewed journals.

Further responsibilities at Senior Software Scientist level will include:

• Developing, deploying, using, and hardening cutting-edge computational approaches to fragment progression, in the context of the Fragalysis Cloud.
• Managing and prioritising the Fragalysis software development project.
• Setting up and manage international collaborations, including raising funding, to develop the XChem computational chemistry tools (Fragalysis).

About You

You must have an appropriate PhD and relevant scientific experience.

You will have direct experience with computational methods, programming or scripting and data visualization. First-hand experience in compound design, computational chemistry, algorithm development, machine learning, and crystallographic fragment screening are highly desirable.

You will likely have:

• Experience or interest in computational aspects of fragment-based drug discovery or structure-based drug design.
• An interest in computational methods development.
• Strong analytical skills and excellent record keeping.

For consideration at Senior Software Scientist level, you will additionally have a background in one or more of the following:

• Developed and published algorithms or methods in computational chemistry.
• Managed teams of software developers, either in-house or remote contractors.
• Set up or managed collaborations or consortia or raised funding.

Benefits

Diamond offers an exceptional benefits package to support staff in achieving a positive work/life balance. This includes 25 days annual leave plus 13 days of statutory and company holidays and 2 annual volunteering days, along with flexible working hours and an excellent pension scheme. Staff also have access to a range of amenities on site including a nursery, cafes, a restaurant and sports and leisure facilities. A relocation allowance may also be available where applicable.

To Apply

Please use the online application process to apply and tell us why you believe you are suitable for this role.

The initial closing date for applications is 16^th April 2023, however applications will be reviewed and interviewed on an ongoing basis until this vacancy is filled.