Senior / Principal Cheminformatics Scientist

At Roche you can show up as yourself, embraced for the unique qualities you bring. Our culture encourages personal expression, open dialogue, and genuine connections, where you are valued, accepted and respected for who you are, allowing you to thrive both personally and professionally. This is how we aim to prevent, stop and cure diseases and ensure everyone has access to healthcare today and for generations to come. Join Roche, where every voice matters.

The Position

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.

In this role, you will contribute to scientific software development while also shaping the direction of our cheminformatics landscape and computational infrastructure. You will independently design computational analyses, own and evolve scientific applications for molecular design, and conceive and champion new cheminformatics and AI technologies. Your work will influence teams across Roche Research and Early Development (gRED and pRED) and help define the long‑term vision of our computational ecosystem.

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.

Who You Are

• 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!

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Where pay transparency applies, details are provided based on the primary posting location. For this role, the primary location is Basel. If you are interested in additional locations where the role may be available, we will provide the relevant compensation details later in the hiring process.

Who we are

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.