Chemoinformatician (Principal Scientist Associate Director)

OMass Therapeutics; Packmoor; Hybrid; GBP 50,000 - 70,000; Full time

Job summary

A biotechnology company based in Oxford is seeking an experienced Chemoinformatician to join their innovative team. This full-time role offers hybrid working options and focuses on addressing patients' unmet needs through drug discovery. The ideal candidate will possess a PhD in chemoinformatics or a related field, with extensive knowledge and hands-on experience across drug discovery stages. You will collaborate closely with teams to lead multiple drug discovery projects, applying your computational chemistry expertise in a supportive environment.

Benefits

Private Health Insurance

Health and wellbeing cashback scheme

25 days annual leave plus bank holidays

Pension Scheme with 6% employer contribution

Qualifications

• PhD or equivalent in chemoinformatics, computational chemistry, or molecular modelling.
• Proven experience across all stages of small-molecule drug discovery.
• Expert knowledge in a wide range of chemoinformatics methods.

Responsibilities

• Lead chemoinformatics for multiple drug discovery projects.
• Collaborate with medicinal chemists and project teams.
• Publish science in high-quality journals.

Skills

Chemoinformatics expertise

Computational chemistry knowledge

Scripting languages (Python)

Machine learning models

Excellent communication skills

Education

PhD in chemoinformatics or related field

Tools

RDKit

Schrödinger software suites

Docker

Kubernetes

Job description

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.

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 multidisciplinary 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.

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 optimisation
• Proficiency in developing and applying machine learning and QSAR models with knowledge of chemical featurisers 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 Schrödinger 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 containerisation (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 programmes forward
• Publish science in high‑quality journals and publications
• Present 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

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

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.