Computational Chemist

In the Crick's Stp |Chemical Biology Team.

Applies an in-depth knowledge of research, technical or other scientific practices, methods and procedures gained through either experience and/or formal academic qualifications and applies this knowledge to provide a range of specialist activities. Senior Laboratory Research Scientist is the level at which careers in this functional family typically stabilise.
Deadline for applications has passed.

Key information

Job reference
From £43,000 per annum, subject to skills and experience
Applications closed
30 January 2023, 23:59 GMT
Hours per week
36 (full time)
Posted 09 January 2023

Computational Chemist

Reports to: Head of Chemical Biology STP

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


The position is within the Chemical Biology Science and 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 to explore the function and disease-relevance of proteins, pathways and phenotypes, paving the way to translating biological insights into clinical impact.

The group integrates technical expertise in small molecule and peptide synthetic chemistry, with medicinal chemistry and pharmacology, in addition to interfacing closely with the proteomics, metabolomics, structural biology and high throughput screening STPs. This enables us to develop and apply of a broad spectrum of chemical biology techniques. The group also taps into the thriving science and technology community based around London’s knowledge quarter to bring new Chemical Biology technologies to the Crick via projects with external collaborators.

Role Summary

A creative and driven computational chemist, with expertise in cheminformatics, data analysis and computational modelling skills, to support laboratory-based and consultancy-based STP collaborative projects. The candidate 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 role is embedded within the Chemical Biology STP, in addition to being closely aligned with the Crick Scientific Computing groups to provide peer support on all computational aspects of the role. The candidate will contribute to broadening the scientific capability of the STP, identifying unmet needs in computational chemistry and leading projects to address them. Consequently, the successful applicant should be an independent thinker, able to develop new computational approaches and methods to address questions on the interface of chemistry and biology.

Key responsibilities will include;

  • Establishing and leading the cheminformatics and computational modelling support for Chemical Biology STP projects, working closely with STP lab-based scientists with expertise in peptide chemistry, medicinal chemistry and chemical biology.
  • 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 for the STP.
  • The opportunity to be involved with, or to lead, the application of a range of computer-aided drug design techniques in identifying and optimising small molecules, including compound library design and sampling, molecule generation, virtual screening, development of QSAR models.
  • Collaborating and communicating effectively with lab-based researchers from within the STP and across the institute, including Medicinal Chemists, Chemical Biologists and Biologists.
  • Training and provision of guidance to less experienced scientists at the Crick and partner organisations.
  • Maintenance of significant up-to-date knowledge of relevant literature, communication of key developments to other lab members and the institute, implementation of new methods to own research.
  • Continuous professional development as an active member of the scientific community by, for example, writing scientific articles or presenting research findings at scientific meetings and/or conferences.

Key experience and competencies

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


  • Degree in Chemistry, or a closely related discipline, along with a strong track record of applying innovative computational chemistry solutions to chemical biology or medicinal chemistry questions in academic or industrial research.
  • 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.
  • Excellent written and oral communication skills.
  • Experience of successfully collaborating with multidisciplinary teams to deliver on research projects.
  • Good time management, ability to manage multiple projects simultaneously and to defined milestones.
  • Learning agility, initiative and drive; demonstrated ability to quickly develop new skills and gain an understanding of unfamiliar scientific areas.


  • PhD (or equivalent experience level) in a relevant discipline such as computational chemistry, chemoinformatics, molecular modelling, with productivity demonstrated by publications in peer-reviewed journals.
  • Practical experience 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
  • Experience of building, supporting and debugging data analysis pipelines