Computational Chemistry/Cheminfomatics Intern

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

Computational Chemistry/Cheminfomatics Intern - AIDD

Qualifications & Required Skills:

• Education & Core Stack: Master or PhD candidate in Computational Chemistry, Cheminformatics, Molecular Modeling, Machine Learning, or a related discipline. Fluency in Python and proficiency with relevant toolkits.

• Specialized Expertise: Candidates should possess strong practical experience in AT LEAST ONE of the following two areas:

   o Track A (Cheminformatics & Representation): Proficiency in generating, manipulating, and applying chemical representations, such as SMILES, Reaction SMARTS, or equivalent formats. Experience developing Python-based tools and workflows for molecular fragmentation tasks. A solid foundational understanding of organic chemistry and the drug discovery pipeline.

   o Track B (Conformational Sampling & Quantum Chemistry): Experience with automated, high-throughput searches for low-energy conformers in conformational space. Experience of transition state search is preferred. Familiarity with testing Machine Learning Potentials (MLPs) and comparing the results against Density Functional Theory (DFT) calculations.

• Preferred Qualification (Highly Desired): Experience or empirical knowledge in structure-based generative modeling, specifically fragment-based molecule generation within protein binding pockets.

• Soft Skills: Good written and verbal communication skills in both Chinese and English.

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.