Principal Scientist (m/w/d)

Boehringer Ingelheim Pharma GmbH & Co. KG; Biberach an der Riß; On-site; EUR 90,000 - 130,000; Full time

Job summary

Boehringer Ingelheim is seeking an experienced computational science expert to shape drug discovery through advanced molecular AI/ML, cheminformatics, and structure-based design. You will work with medicinal chemists and computational teams to accelerate lead discovery and optimization in a highly innovative environment.

You will mentor researchers, design scalable computational workflows, and collaborate across global teams to translate complex data into actionable drug discovery strategies

Qualifications

• PhD in Computer Science, Chemistry, Physics, Mathematics, or a related quantitative discipline.
• Several years of experience applying computational approaches to drug discovery within the pharmaceutical, biotechnology, or related life sciences industry.
• Strong expertise in machine learning, artificial intelligence, and data science methodologies to chemical data.
• Proficiency in Python-based scientific computing and cheminformatics tools such as RDKit.

Responsibilities

• Identify, develop, validate, and advance state-of-the-art computational methods in molecular AI/ML, cheminformatics, and structure-based drug design.
• Drive application of these approaches to support discovery and optimization of novel lead compounds.
• Partner with medicinal chemists, computational scientists, and multidisciplinary project teams to understand scientific needs and priorities.
• Communicate model outputs and limitations, translating insights into actionable recommendations.
• Collaborate with software engineers, data scientists and others to develop scalable computational workflows and integrate them into our digital ecosystem.
• Mentor postdoctoral researchers and scientists, and establish and supervise internal and external collaborations.

Skills

Machine learning & AI

Data science for chemistry

Collaborative work across teams

Communication & stakeholder management

Education

PhD in a quantitative field

Tools

RDKit

Python (scientific computing)

CI/CD & version control

Job description

OUR COMPANY

Boehringer Ingelheim is a biopharmaceutical company active in both human and animal health. As one of the industry's top investors in research and development, the company focuses on developing innovative therapies that can improve and extend lives in areas of high unmet medical need. Independent since its foundation in 1885, Boehringer takes a long‑term perspective, embedding sustainability along the entire value chain. Our approximately 54,500 employees serve over 130 markets to build a healthier and more sustainable tomorrow. Learn more at www.boehringer-ingelheim.com

The Position

Shape the future of drug discovery through scientific innovation and collaboration.

Join a highly innovative environment where cutting‑edge science, advanced technologies, and multidisciplinary teamwork come together to address some of the most challenging questions in pharmaceutical research. This is a unique opportunity to contribute your expertise, influence scientific strategies, foster collaboration across global teams, and help drive breakthroughs that have the potential to improve patients' lives worldwide.

Tasks & responsibilities

• In your new role, you will identify, develop, validate, and advance state‑of-the-art computational methods in molecular AI/ML, cheminformatics, and structure‑based drug design.
• You will drive the application of these innovative computational approaches to support the discovery and optimization of novel lead compounds.
• Furthermore, you will partner closely with medicinal chemists, computational scientists, and multidisciplinary project teams to understand scientific needs and priorities.
• You will communicate model outputs and limitations effectively and translate computational insights into actionable recommendations.
• Moreover, you will collaborate with software engineers, data scientists, and other partners to develop and deploy scalable computational workflows for molecular design, synthesis planning, and decision support, integrating them into our digital ecosystem.
• Finally, you will mentor postdoctoral researchers and scientists, and establish, lead, and supervise internal and external scientific collaborations.

Requirements

• PhD in Computer Science, Chemistry, Physics, Mathematics, or a related quantitative discipline
• Several years of experience applying computational approaches to drug discovery within the pharmaceutical, biotechnology, or related life sciences industry
• Strong expertise in machine learning, artificial intelligence, and data science methodologies to chemical data
• Demonstrated knowledge in one or more of the following areas: molecular property prediction, foundation models for molecular data, generative molecular design, reaction prediction, structure‑based modeling, or agentic AI for scientific discovery
• Proven proficiency in Python‑based scientific computing, machine learning frameworks, and cheminformatics tools such as RDKit
• Experience with collaborative software engineering best practices, including version control, testing, and CI/CD workflows
• Creative, collaborative, and proactive mindset, with excellent communication and stakeholder‑management skills and a demonstrated ability to influence and work effectively across multidisciplinary teams

As part of our commitment to transparency and fairness, salary information will be shared during the recruitment process. We also offer a comprehensive benefits and wellbeing package.

Applications from persons with severe disabilities are warmly welcomed. In cases of equal qualifications, such applicants will be given preferential consideration in the selection process.

WHY BOEHRINGER INGELHEIM?

With us, you can develop your own path in a company with a culture that knows our differences are our strengths - and break new ground in the drive to make millions of lives better.

Here, your development is our priority. Supporting you to build a career as part of a workplace that is independent, authentic and bold, while tackling challenging work in a respectful and friendly environment where everyone is valued and welcomed.

Alongside, you have access to programs and groups that ensure your health and wellbeing are looked after - as we make major investments to drive global accessibility to healthcare. By being part of a team that is constantly innovating, you'll be helping to transform lives for generations.

Want to learn more? Visit https://www.boehringer-ingelheim.com

Ready to contact us?

If you have any questions about the job posting or process - please contact our HR Direct Team, Tel: [phone] or via mail: [e-mail]