Chemoinformatician (Principal Scientist / Associate Director)

OMass Therapeutics; Oxford; Hybrid; GBP 150,000 - 200,000; Full time

Job summary

A biotechnology company based in Oxford is seeking an experienced Chemoinformatician. In this role, you will apply your computational chemistry expertise within innovative project teams to solve drug discovery challenges. Candidates should possess a PhD in Chemoinformatics or a related field. The position offers an excellent benefits package including private health insurance and a hybrid working model. Join us to contribute to advancing small molecule therapeutics in rare diseases and immunological conditions.

Benefits

Private Health Insurance

Health and wellbeing cashback scheme

Life Assurance and Income Protection

Participation in Employee Equity Scheme

25 days annual leave, plus bank holidays

Pension Scheme offering 6% employer contribution

Learning and Development Opportunities

Company social events

Qualifications

• Experience in computer-aided drug discovery.
• Substantial knowledge of chemoinformatics methods.
• Familiarity with machine learning techniques.

Responsibilities

• Lead cheminformatics for multiple drug discovery projects.
• Develop cheminformatics capabilities and workflows.
• Publish and present scientific findings.

Skills

Chemoinformatics methods

Scripting languages (e.g., Python)

Machine learning and QSAR models

Excellent communication skills

Education

PhD in Chemoinformatics or related field

Tools

Open source chemoinformatics libraries (e.g., RDKit)

Schrodinger software suites

Deep learning frameworks (e.g., TensorFlow, PyTorch)

Job description

Job type: Full-time

Location: Oxford, with hybrid working options available

Salary: Competitive salary

Right to work: You must have the right to work in the UK

Application deadline: 16th January 2026

Application submission: CV and cover letter via our website www.omass.com/working-here/

OMass Therapeutics is a biotechnology company based in Oxford discovering medicines against highly-validated target ecosystems, such as membrane proteins or intracellular complexes. The company’s unique OdyssION™ technology platform comprises novel biochemistry techniques, next-generation native mass spectrometry, and custom chemistry. OMass is advancing a pipeline of small molecule therapeutics in rare diseases and immunological conditions, that target solute carriers, complex-bound proteins, and GPCRs.

We are seeking an experienced Chemoinformatician. You will be part of a dynamic and innovative environment and will become an integral part of our vision to address patients’ unmet needs while building Britain’s Biggest Biotech. You will use your computational chemistry expertise and scientific curiosity to solve drug discovery challenges, as part of multi‑disciplinary project teams. You will be able to work in state‑of‑the‑art laboratory and modern facilities for optimum collaboration alongside a focused and caring team.

You will already possess expert Computational Chemistry knowledge with experience across all stages of a small‑molecule drug discovery from hit ID through to candidate nomination. The role is based in our Oxford site however we are currently working a hybrid model with the option to work from home for part of the week.

To find out more about the meaningful work OMass delivers, as well as our EVP you can find this here https://www.omass.com/

Essential Experience, Skills and Qualities

• PhD or equivalent in Chemoinformatics, Computational Chemistry, Molecular Modelling, or a related field, with substantial experience in computer‑aided drug discovery
• Detailed demonstrable knowledge of a wide range of chemoinformatics methods and their application to live projects
• Expert knowledge with scripting languages (e.g. Python) and familiarity with open source chemoinformatics libraries (e.g., RDKit), is required
• Extensive hands‑on experience with compound library design, similarity and substructure searching, virtual screening, reaction enumeration, molecular fragmentation, R‑group analysis, and multi‑parameter optimization
• Proficiency in developing and applying machine learning and QSAR models, with knowledge of chemical featurizers and best practices
• Familiarity with deep learning frameworks (e.g., TensorFlow, PyTorch) and modern machine learning techniques
• Demonstrated innovation in cheminformatics or computational chemistry, evidenced by publications, presentations, or open‑source contributions
• Excellent communication skills, both written and verbal

Preferred Experience and Skills

• Relevant experience in a biotech, pharma or CRO setting
• Familiarity with Schrodinger software suites in addition to a sound knowledge of chemical toolkits is preferred
• Experience of chemical and biological data management systems, such as Dotmatics
• Database administration, curation and interrogation
• Understanding of modern software development practices, such as containerization (Docker), GitOps, and distributed computing (Kubernetes)
• Experience with machine/deep learning model development and deployment
• An appreciation of relevant scientific disciplines that are related to drug discovery and early development such as target validation, pharmacology, SBDD, LBDD, ADME, structural biology and drug safety/toxicology

Role Responsibilities

• Promote and maintain the highest levels of scientific excellence in computational chemistry, to help deliver OMass’ pipeline objectives
• Lead chemoinformatics and computational modelling for multiple drug discovery projects, collaborating closely with medicinal chemists and project teams.
• Strategically develop and advance cheminformatics capabilities, introducing innovative approaches and customisable workflows across the drug discovery portfolio.
• Contribute to drug discovery projects by proactively applying these techniques to drive programs forward
• Publish science in high quality journals and publications
• Presenting on OMass’ projects both at internal meetings and externally at conferences
• Share information openly and work collaboratively with other departments to help advance different projects and achieve company goals
• Promote and adhere to OMass’ values of being Ambitious, Responsible, Innovative, Focused, Caring and Collaborative

OMass offers an excellent benefits package including:

• Private Health Insurance
• Health and wellbeing cashback scheme
• Life Assurance and Income Protection
• Participation in Employee Equity Scheme
• 25 days annual leave, plus bank holidays
• Pension Scheme offering 6% employer contribution
• Learning and Development Opportunities
• Company social events

Any queries relating to the role can be sent to [e-mail].

OMass Therapeutics values diversity and is committed to equality of opportunity, we also have full responsibility to ensure that all employees are eligible to work and live in the UK.