Principal Scientist

Boehringer Ingelheim GmbH; Deutschland; Remote; EUR 100,000 - 150,000; Full time

Benefits offered by this job

Benefits & Wellbeing package

Job summary

Boehringer Ingelheim GmbH in Germany is seeking a world-class scientist to shape drug discovery through computational methods. In this role you will identify, validate, and advance AI/ML, cheminformatics, and structure-based design to support portfolio projects and speed up lead discovery.

You will collaborate with medicinal chemistry, computation, and data science teams across global sites, translate complex outputs into practical recommendations, and contribute to the digital ecosystem and

Qualifications

• PhD in a quantitative field with research experience in drug discovery.
• Strong ML/data science skills applied to chemical data.
• Proven ability to translate computational results to actionable insights.

Responsibilities

• Identify, develop, validate, and advance state-of-the-art computational methods in molecular AI/ML, cheminformatics, and structure-based drug design.
• Drive the application of these approaches to support discovery and optimization of lead compounds.
• Partner closely with medicinal chemists, computational scientists, and multidisciplinary teams to understand needs.
• Communicate model outputs and limitations effectively and translate insights into actionable recommendations.
• Collaborate with software engineers and data scientists to deploy scalable workflows for molecular design and synthesis planning.
• Mentor postdoctoral researchers and establish internal and external scientific collaborations.

Skills

Machine Learning

Python

Cheminformatics

Drug Discovery

Education

PhD in Computer Science/Chemistry/Physics/Mathematics

Tools

RDKit

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.

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]