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

Responsibilities:

• Apply computational chemistry techniques to advance small-molecule drug discovery programs (Work collaboratively with chemists, biologists and multidisciplinary project team members from target assessment to hit identification, compound optimization towards clinical candidates)

• A key contributor to compound design and optimization from molecular modeling and data analysis viewpoints (Devise and implement testable hypotheses to formulate compound design strategies)

• Help with new target assessment through druggability, selectivity and/or tool compound analysis. Generate knowledge and insights at the molecular level and help to assist biophysics and biochemical assay interpretation

• Conduct scientific method development in specific cheminformatics/AI (virtual screening, model building for on-target potency or property prediction, molecule generation, etc.) or molecular modeling (SBDD or binding free energy calculation) areas applicable to drug discovery

• Apply existing machine learning or deep learning models in projects, or further develop better algorithm partnering with AI researchers if appropriate

• Have the opportunity to lead CADD initiatives or projects

Requirements:

• Ph. D in Computational Chemistry, Cheminformatics or a related discipline

• 5+ years of industry experience, or 3+ years in industry plus 2+ years academic post-doc experience

• Solid working knowledge of drug discovery principles including the fundamentals of medicinal chemistry, assay technology, structural biology and disease biology

• Strong communication skills and ability in formulating clear scientific hypothesis as well as articulating them during constructive dialogues with multi-disciplinary teams.

• Track record of scientific contributions in the areas of CADD illustrated by publications and/or patents.

• Appetite for molecular design fostered by a sound understanding of 3D modeling concepts (protein-ligand interactions, small molecule conformations, …)

• Experience in AI/ML approaches including model building, evaluation and applications

• Familiarity with at least one programming language (Python, R, C, C++ …)

• Proficient with the modeling and data analysis/visualization software such as Schrodinger, MOE, OpenEye Suite, Pipeline Pilot, Knime, Spotfire, D360

• Experience in (or some of them) compound generative model, data mining and visualization, chemical space analysis), active-learning based virtual screening, free energy calculation, quantum mechanics calculation, or other computational approaches

• Fluency in written and spoken English is mandatory

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.