Postdoctoral researcher in cheminformatics/programming. 4 year position in Dublin, Ireland

The School of Chemical Sciences (SCS) at Dublin City University (DCU) invites applications for a Postdoctoral Researcher as part of a Research Ireland Frontiers for the Future Programme Project award to Dr Darren Fayne "Mapping the human pocketome - using pharmacophores to enable drug discovery applications".

This project will model the 3D structure of all human proteins, identify plausible binding sites and create pharmacophores unique to each pocket - describing key features required for a small molecule to bind. We will combine experimentally determined protein structures with structures predicted by AlphaFold2 to complete the structural human proteome, analyse known and previously unknown binding sites and map pharmacophores to each site. This will form the foundation for future development of pharmacologically active molecules using the software. The candidate will work on this well resourced project with two PhD students, both starting in September 2026.

The focus of the successful candidate will be to use a combination of CUDA, Python and C++ programming to develop CADD tools which will curate the human proteome, upgrade the group's MoPBS software, develop new GPU enabled pharmacophore searching software and validate the platform. Expertise in the development and application of CUDA software is an essential pre requisite for this role.

Principal Duties and Responsibilities

• Conduct and deliver a programme of research to the highest standard under the supervision and direction of the PI.
• Support the PI on project planning to ensure all milestones and deliverables are met, particularly regarding developing the Human Pocketome Pharmacophore (HP2) project.
• Support the work of other PD researchers and PhD students.
• Supervise and assist undergraduate students working in this area with their research (4th year projects).
• Provide weekly updates and a monthly written report on progress.
• Engage in teaching and teaching support as assigned by the Head of School under the direction of the PI.
• Produce a full report and presentation at the end of the contract.
• Support the team's ongoing communication and dissemination efforts including social media and project website.
• Publish high impact papers resulting from this research.
• Liaise with both internal and external stakeholders including possible industry and academic partners/collaborators.
• Engage in appropriate training and development opportunities as required by the PI, the School or Research Centre, or the University.
• Carry out administrative work associated with the programme of research as necessary.
• The successful candidate must have a PhD in computational chemistry, software development or a related area.
• In addition, have expertise in one or more of the following areas: CADD, CUDA and C++ programming.
• Must have demonstrable high level Python programming skills.

The successful candidate will ideally possess the following:

• Postdoctoral experience in developing CUDA models applied to CADD or pharmacophore related tasks.
• Experience developing, benchmarking and implementing CADD tools for drug discovery studies.
• Strong work ethic, creative thinking and dedication to problem solving.
• Excellent interpersonal skills, verbal and written communication skills.
• Good organisational skills with an ability to prioritise and work independently.
• Proven ability to work in a team and innovate in a multi stakeholder environment.

Salary Scale:

Point 1 on the IUA Postdoctoral Researcher Salary Scale. €62,046 including pension and PRSI with an annual increment.

Appointment will be commensurate with qualifications and experience and in line with current Government pay policy.