Scientist / Senior Scientist in Cheminformatics

Roche; England; On-site; GBP 40,000 - 60,000; Full time

Job summary

A global pharmaceutical leader in the United Kingdom is seeking a highly motivated Scientist/Senior Scientist in Cheminformatics to join their small-molecule team. The successful candidate will develop cheminformatics workflows and collaborate closely with cross-functional teams to support drug discovery efforts. Ideal candidates possess expertise in cheminformatics, programming skills, and a PhD or significant relevant experience. Roche encourages innovative thinking in transforming scientific ideas into computational solutions.

Qualifications

• You hold a PhD in a physical or quantitative discipline, or BS/MS with 5+ years of relevant experience.
• You have a proven track record of innovating cheminformatics solutions.
• Fluent in cheminformatics toolkits, Python, and ML frameworks.

Responsibilities

• Design, build, and maintain cheminformatics pipelines and workflows.
• Collaborate with partners to tackle critical drug discovery challenges.
• Curate and leverage diverse biochemical datasets.

Skills

Cheminformatics/modeling toolkits

Python

Machine Learning frameworks

Collaboration

Education

PhD in a physical or quantitative discipline

BS/MS with 5+ years of industry research experience

Tools

RDKit

OpenEye

PyTorch

scikit-learn

Job description

We are seeking a highly motivated Scientist / Senior Scientist in Cheminformatics to join our small-molecule team within the AI for Drug Discovery organization at Roche's Computational Sciences Center of Excellence. As a core contributor addressing key drug discovery challenges at the intersection of AI and established computational technologies, you will develop and apply cheminformatics and computational approaches, implement robust scientific software, and analyze complex datasets to accelerate molecular design and hypothesis generation. In this role, you will operate at the interface between computational methods, AI models, and experimental workflows. Whether developing workflows to analyze biochemical data, enabling AI technologies, or independently creating scalable cheminformatics applications, your work will directly support the discovery of new therapeutic projects. You will collaborate closely with machine learning scientists, computational and medicinal chemists, and structural biologists to translate scientific needs into impactful computational solutions.

The Opportunity

• Design, build, and maintain reliable cheminformatics pipelines and workflows that enable AI models, medicinal chemistry insights, and related structural biology tools.
• Collaborate with cross-functional partners (ML scientists, experimentalists, chemists) to tackle critical challenges in small-molecule drug discovery.
• Curate, integrate, and leverage diverse biochemical, biophysical, and chemical datasets to advance AI models, analyses, and discovery workflows.
• Apply and refine best practices in data analysis, scientific software development, and algorithm design.
• Contribute to the scientific community through documentation, internal communication, conference presentations, and written reports or publications.

Qualifications and Experience

• You hold a PhD in a physical or quantitative discipline with 0-2 years of experience, or a BS/MS with 5+ years of relevant industry research experience.
• You have a proven track record of innovating and delivering cheminformatics solutions, scientific software, and independent data analyses, demonstrated by substantial co-authorship on publications, internal reports, or conference presentations.
• You are fluent in cheminformatics/modeling toolkits (e.g., RDKit, OpenEye), Python, and modern ML frameworks (e.g., PyTorch, scikit-learn).
• You have deep experience with chemical datasets and concepts such as LBDD/SBDD and protein structures; knowledge of adjacent areas, such as Quantum Mechanics, is a plus.
• You are an effective communicator who fosters team collaboration and can translate scientific ideas from non-data scientists into practical computational solutions.
• A public project portfolio (GitHub/GitLab) is a plus.

Ready to take the next step? We'd love to hear from you. Apply now to explore this exciting opportunity!

A healthier future drives us to innovate. Together, more than 100,000 employees across the globe are dedicated to advance science, ensuring everyone has access to healthcare today and for generations to come. Our efforts result in more than 26 million people treated with our medicines and over 30 billion tests conducted using our Diagnostics products. We empower each other to explore new possibilities, foster creativity, and keep our ambitions high, so we can deliver life-changing healthcare solutions that make a global impact. Let's build a healthier future, together.

Roche is an Equal Opportunity Employer.