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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.
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.
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!
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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.
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.