Principal Scientist

Boehringer Ingelheim; Biberach an der Riß; Hybrid; EUR 90,000 - 130,000; Full time

Job summary

Boehringer Ingelheim seeks an experienced professional to shape discovery through advanced computational methods in AI/ML, cheminformatics, and structure-based design. You will partner with chemists and data scientists to drive lead discovery and deploy scalable workflows.

The role emphasizes collaboration across global teams, mentoring researchers, and contributing to a digital ecosystem with robust software engineering practices. Hybrid work model.

Qualifications

• PhD in quantitative science discipline required.
• Several years in computational drug discovery within pharma/biotech.
• Strong ML, AI, and data science skills applied to chemical data.
• Experience communicating model outputs and insights across teams.

Responsibilities

• Develop and validate state-of-the-art computational methods for drug design.
• Apply computational approaches to discover and optimize lead compounds.
• Collaborate with medicinal chemists, data scientists, and project teams.
• Communicate model outputs and limitations clearly to stakeholders.
• Mentor researchers and establish internal/external scientific collaborations.

Skills

Machine learning

AI methodologies

Data science for chemistry

Python programming

Scientific communication

Cross-functional collaboration

Education

PhD in Computer Science, Chemistry, Physics, Mathematics or related quantitative discipline

Tools

RDKit

Git

CI/CD

Python-based scientific computing

Job description

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]

JOB ID

37724

Job function

Development, Research

Career level

Experienced professionals

Organization

BI Pharma GmbH&Co.KG

Working time

Full-Time

Job flexibility

Hybrid

Boehringer Ingelheim is an equal opportunity global employer who takes pride in maintaining a diverse and inclusive culture.

We embrace diversity of perspectives and strive for an inclusive environment, which benefits our employees, patients, and communities.

All qualified applicants will receive consideration for employment without regard to a person’s actual or perceived race, including natural hairstyles, hair texture and protective hairstyles; color; creed; religion; national origin; age; ancestry; citizenship status, marital status; gender, gender identity or expression; sexual orientation, mental, physical or intellectual disability, veteran status; pregnancy, childbirth or related medical condition; genetic information (including the refusal to submit to genetic testing) or any other class or characteristic protected by applicable law