Principal Scientist

Boehringer Ingelheim; Biberach an der Riß; On-site; EUR 90,000 - 120,000; Full time

Job summary

Boehringer Ingelheim seeks a PhD-level scientist to shape drug discovery through computational methods in molecular AI/ML, cheminformatics, and structure-based design. You will drive innovative approaches to lead optimization, partner with medicinal chemists and data scientists, and translate models into actionable recommendations within our digital ecosystem.

You will mentor postdoctoral researchers and foster internal and external scientific collaborations while contributing to a culture of

Qualifications

• PhD in a quantitative discipline with relevance to drug discovery.
• Several years applying computational approaches to drug discovery in pharma/biotech.
• Strong ML/AI and data science experience on chemical data.
• Proficient in Python-based scientific computing and RDKit.

Responsibilities

• Identify, develop, validate, and advance computational methods in molecular AI/ML and cheminformatics.
• Drive application to discover and optimize novel lead compounds.
• Collaborate with medicinal chemists, computational scientists, and project teams.
• Communicate model outputs and translate insights into actionable recommendations.
• Collaborate with software engineers to deploy scalable workflows for molecular design.
• Mentor postdocs and establish scientific collaborations.

Skills

Machine learning

Data science methods

Python

RDKit

Structure-based modeling

Generative design

Cross-functional collaboration

stakeholder management

Education

PhD in a quantitative field

Tools

Version control

CI/CD workflows

Job description

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.

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.

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]

Recruitment process:

Step 1: Online application - The job posting is presumably online until "October 23rd, 2026". We reserve the right to take the posting offline beforehand. Applications up to "23.10.2026" are guaranteed to be considered.
Step 2: Virtual meeting during end October
Step 3: On-site interviews mid of November

Please submit your application documents in English.

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 54,300 employees serve over 130 markets to build a healthier and more sustainable tomorrow. Learn more at www.boehringer-ingelheim.com.

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