Senior / Principal Cheminformatics Scientist

Roche; England; On-site; GBP 60,000 - 80,000; Full time

Job summary

A leading biotechnology company in the UK is looking for an experienced Senior or Principal Cheminformatics Scientist to join their small-molecule team. This role focuses on shaping impactful projects that connect AI capabilities with cheminformatics and medicinal chemistry to accelerate drug discovery. Candidates should have a PhD or significant industry experience, proficiency in cheminformatics tools, and a strong record of scientific innovation. This is a unique opportunity to work at the forefront of drug discovery innovation.

Qualifications

• 3–6+ years of experience in cheminformatics or related fields.
• Expert-level proficiency in cheminformatics and modeling toolkits.
• Exceptional record of scientific impact and innovation.

Responsibilities

• Identify and deliver advanced cheminformatics technologies and algorithms.
• Guide best practices for AI models and data analysis.
• Lead implementation of integrated scientific software solutions.

Skills

Cheminformatics

Machine Learning

Python

RDKit

OpenEye

Education

PhD in a physical or quantitative discipline

BS/MS with 7+ years of relevant industry research

Tools

PyTorch

scikit-learn

Job description

We are seeking an experienced Senior or Principal Cheminformatics Scientist to join our small-molecule team within the AI for Drug Discovery organization at Roche's Computational Sciences Center of Excellence. As a key scientific innovator at the interface of AI and established computational technologies, you will shape impactful projects and serve as a scientific influencer – connecting AI/ML capabilities, cheminformatics innovation, and medicinal chemistry needs to accelerate drug discovery.

The Opportunity

• Identify, design, and deliver advanced cheminformatics technologies, algorithms, and pipelines that significantly impact departmental and therapeutic project goals.
• Guide the evolution and adoption of best practices for scientific applications, AI models, algorithm development, and small‑molecule data analysis.
• Propose and lead the implementation of integrated scientific software solutions while actively shaping the direction of our global cheminformatics and AI platforms.
• Educate and partner with machine learning scientists, medicinal chemists, and related scientific teams through direct collaboration, mentoring, and training sessions.
• Actively contribute to publications, internal reports, patents, and presentations at national or international scientific forums.

Qualifications

• You hold a PhD in a physical or quantitative discipline with 3–6+ years of experience, or a BS/MS with 7+ years of relevant industry research experience.
• You possess expert‑level proficiency in cheminformatics and modeling toolkits (e.g., RDKit, OpenEye), Python, and modern ML frameworks (e.g., PyTorch, scikit‑learn). Knowledge of related fields such as Quantum Mechanics is a plus.
• You demonstrate an exceptional record of scientific impact and independent innovation, evidenced by first‑author peer‑reviewed papers or major open‑source contributions. A public project portfolio (GitHub/GitLab) is a plus.
• You have a proven ability to lead technical teams, mentor scientists, and influence molecular design or large‑scale scientific engineering efforts.
• You consistently build strong partnerships with scientific collaborators and help shape strategic scientific direction through effective solution delivery.

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.