Software/ Senior Software Scientist - OpenBind CompChem

Diamond Light Source

About Us

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 structural biology, physics, chemistry, materials science, engineering, earth and environmental sciences.

About the Role

We now have an opportunity for a Software Scientist to join the OpenBind team at Diamond Light Source to lead on developing computational workflows for active learning guided experimental design and collaborate closely with an international consortium of leading researchers.

In June 2025, the UK’s Department for Science, Innovation and Technology (DSIT) announced an £8 million investment through its Sovereign AI Unit to establish the OpenBind Consortium – a pioneering initiative hosted at Diamond Light Source to revolutionize AI-driven drug discovery. OpenBind will catalyze the world’s largest open dataset of protein-ligand crystal structures paired with affinity measurements, targeting over 500,000 datasets in five years - a twenty-fold increase over all publicly available data generated in the past half-century.

This landmark dataset will address a critical bottleneck in pharmaceutical R&D: the scarcity of large-scale, high-quality data linking small molecules to their protein targets. By integrating automated chemistry, protein engineering, high-throughput crystallography, and cutting-edge AI/ML models, OpenBind aims to unlock a new era of generative drug design - enabling breakthroughs in previously intractable diseases and dramatically reducing the cost and timeline of drug development.

The candidate will deploy and advance cutting-edge tools to enumerate chemical space around structural hits and known actives; and work with the rest of OpenBind to ensure designs are experimentally evaluated, that data feed into novel affinity prediction models, and that the workflow becomes useful for real-time structure-based drug design. The role encompasses algorithms, logistics of compound sourcing and coordination with experiment, and software engineering to containerize and harden workflows in our Cloud-based compute framework (Fragalysis).

Appointees will:

· Integrate fully into the culture of both the Diamond-based research team and the wider OpenBind Consortium.

· Contribute to experiment design that delivers ultra-high-throughput protein–ligand crystal structures and rapid dissemination of high-quality data.

· Develop and implement new methodologies to scale and optimize high-throughput crystallographic workflows for AI-readiness.

· Ensure structural outputs are suitable for training and benchmarking ML models.

· Contribute to the development of the Fragalysis, Scarab database, and other services for discovery, dissemination and deposition

· Operate and contribute to open-source algorithms and workflows for fragment progression, data processing and experimental design.

· Contribute to the execution of the research proposal as detailed in the Job Description appendix.

· Participate in internal scientific and administrative meetings with consortium collaborators.

· Lead or contribute to the analysis and publication of results in international peer-reviewed journals.

Candidates for the senior grade will additionally:

· Drive and coordinate experiments that deliver ultra-high-throughput protein-ligand crystal structures and rapid dissemination of high-quality data.

· Develop, deploy, use and harden cutting-edge computational approaches to fragment progression, in the context of the Fragalysis Cloud

· Manage and prioritise the Fragalysis software development project and integration with the Scarab database and other services for discovery, dissemination and deposition.

· Work with the OpenBind leadership to set up and manage international collaborations, including raising funding, to develop the XChem computational chemistry tools (Fragalysis).

Applicants will be considered at either Software Scientist or Senior Software Scientist level, depending on the strength of your skills, experience and qualifications.

About You

Candidates are sought with experience in computer aided drug discovery, medicinal chemistry or related topics (grade 5); very experienced candidates will be considered for the senior grade (grade 4). Successful candidates will contribute to the software stack underpinning OpenBind operations as well as the XChem user programme and will help shape the future of the open science drug discovery.

Candidates must hold a relevant PhD and demonstrate proven scientific and technical experience. They should be rigorous, collaborative, and adaptable, with excellent communication and organizational skills. First-hand experience in high-throughput crystallography and AI/ML integration is highly desirable.

The successful candidate will likely have:

· A proven interest in the methodology of drug discovery

· Experience in high-throughput and automated data generation and analysis

· A proactive approach to developing and optimizing scalable methodologies

· Excellent organizational skills, time management, and record keeping.

· Enthusiasm for working in multidisciplinary scientific teams and large-scale collaborations.