Computational Chemistry Expert

Applies specific technical or practical skills and has a well-developed working knowledge of technical or scientific practices and procedures acquired through on-the-job, vocational or academic training. Work will involve the application of skills and knowledge to provide a range of technical support activities.
Deadline for applications has passed.

Key information

Job reference
From £58,000 per annum depending on skills and experience
Applications closed
25 August 2023, 23:59 BST
Hours per week
36 (full time)
Posted 24 July 2023
Background texture taken from the lab imagery.

Computational Chemistry Expert

Reports to: Head of Chemical Biology STP

This is a full-time, permanent position on Crick terms and conditions of employment


The position is a specialist leadership role within the Chemical Biology Scientific Technology Platform (STP), a newly formed and expanding interdisciplinary group, at the Francis Crick Institute.

The STP collaborates with researchers at the Crick to apply chemistry to explore biological questions, working at the cutting edge of biomedical science in disciplines such as cancer, infectious disease, immunology, neurology, and developmental biology. Our research focuses on the design, synthesis and application of chemical probes and tools to explore the function and disease-relevance of proteins, pathways and phenotypes, paving the way to translating biological insights into clinical impact.

Role Summary

The STP is seeking a creative and driven computational chemist leader, with expertise in cheminformatics, data analysis and computational modelling skills. This role represents a unique opportunity to establish and subsequently expand Computational Chemistry capability within the new Chemical Biology STP. The successful candidate will initially lead the build of a Cheminformatics system to support the work of the STP. They will work closely with chemists within the STP and researchers across the institute to develop cheminformatics solutions for chemical biology projects and to apply state of the art computer-aided drug design techniques to develop chemical probes.

This leadership role is embedded within the Chemical Biology STP and is closely aligned with the Crick Scientific Computing groups, to provide peer support on all computational aspects of the role. The role will also involve building strong links with computational groups from Crick’s Pharma Alliance partners, for example, with AstraZeneca, as part of the recently funded AZ/Imperial/Crick EPSRC Prosperity Partnership.

The successful applicant should be an ambitious, independent thinker, able to develop new computational approaches and methods to address questions on the interface of chemistry and biology. They should have the vision and drive to establish Computational Chemistry expertise within the STP and to apply this through collaborations to impact the research activities of the Institute.

Key responsibilities will include;

  • Building a Cheminformatics platform to support the Chemical Biology STP. This will involve working with external computational chemistry software companies, Crick Scientific Computing and STP scientists to select, establish, maintain and continuously improve a state-of-the-art cheminformatics system.
  • Designing, establishing and leading the cheminformatics and computational modelling support for Chemical Biology STP projects, working closely with lab-based researchers from within the STP and across the institute.
  • Providing support to STP leadership in managing Computational Chemistry contributions to projects across the group.
  • Horizon scanning to define the future direction and development of the STP’s Computational Chemistry activities.
  • Acting as key Crick contact for projects conducted with specialist Computational Chemistry Contract Research Organisations (CROs).
  • Implementing a range of computer-aided drug design techniques in identifying and optimising small molecules, such as compound library design and sampling, molecule generation, virtual screening, development of QSAR models. This may be independently, or in collaboration with external partners and/or CROs.
  • Designing and delivering training to support the development of scientists at the Crick and partner organisations.
  • Continuous professional development through maintaining awareness of developments in the wider Computational Chemistry research communities.
  • Participate in group meetings, workshops, seminars and conferences internal and external to the Institute.

Key experience and competencies

The post holder should embody and demonstrate our core Crick values: Bold, Open, and Collegial, in addition to the following:


  • PhD (or equivalent experience level) in a relevant discipline such as computational chemistry, chemoinformatics or molecular modelling.
  • A strong track record of applying innovative computational chemistry solutions to chemical biology or medicinal chemistry questions in academic or industrial research.
  • Experience in successfully running and managing multiple Computational Chemistry projects simultaneously and to defined milestones.
  • Strong programming and technical skills, for example, expertise in Python and/or SQL, experience with chemistry toolkits such as RDkit and experience with APIs.
  • Familiarity with commercial computational chemistry and cheminformatics tools, such as those from Schrodinger, ChemAxon, Dotmatics and CCG.
  • An awareness of contemporary Medicinal Chemistry principles and their application to the design and optimisation of small molecules and peptides.
  • The ability to work independently and autonomously.
  • Excellent communication skills within a research environment, building highly effective working relationships with team and collaborators.
  • Learning agility, initiative and drive; demonstrated ability to quickly develop new skills and gain an understanding of unfamiliar scientific areas.


  • Experience of providing Computational Chemistry support to Medicinal Chemistry drug discovery projects.
  • Computational Chemistry community network connections.
  • Practical knowledge of computer-aided molecular design, such as compound library design, virtual screening, docking, structure-based drug design and the development and application of QSAR models for compound optimisation.
  • Experience in querying, designing and extending chemical databases.
  • Experience of processing, analysing and applying large chemical data resources, e.g. Chembl, PubChem, to provide context and insights for drug discovery projects.
  • An understanding of software engineering best practice in the context of reproducible science (including a good understanding of Git/Github.
  • Experience of the command line and using a High Performance Computing cluster
  • Working knowledge of building, supporting and debugging data analysis pipelines