Experienced Scientist in Digital Chemistry – Computational Chemistry and Machine Learning, Pharmaceutical Sciences

Do you have the expertise and passion for developing and deploying Computational Chemistry and Artificial Intelligence (AI) methodologies for drug development in the pharmaceutical industry? Join AstraZeneca and use your expertise to implement groundbreaking methodologies, accelerate digital innovation, and help deliver life-changing medicines to patients worldwide. This isn’t just a role, it’s your opportunity to transform the future of medicine and improve millions of lives.!

What we do

AstraZeneca is a global, science-driven BioPharmaceutical business and our innovative medicines are used by millions of patients worldwide. Ultimately, our aim is to work towards a cure for some of the world’s most complex diseases. Whether that’s by shaping the patient ecosystem and focusing on outcomes, or by progressing potential medicines and accelerating their launch.

Pharmaceutical Sciences at AstraZeneca delivers the therapies of the future through scientific leadership in drug delivery, design of synthetic routes, and manufacturing of Active Pharmaceutical Ingredients and drug products. In essence, we are working “from molecule to medicine” to develop medicines for our patients today and tomorrow.

The Predictive Science, Digital, and Automation (PSDA) department leads the digital transformation of Pharmaceutical Sciences to drive innovation, optimize drug development, and enable data- and predict-first driven decisions. We develop and apply computational chemistry, machine learning (ML), and Artificial Intelligence (AI) methodologies – coupled with user centric informatics for seamless data capture, integration, insight, and prediction. This is coupled with strong leadership and expertise to advance lab and process automation all to accelerate projects.

The role

We now have an exciting opportunity for a Principal Scientist in digital chemistry based at our strategic R&D site in Gothenburg, Sweden.

For this role we are looking for an experienced computational chemist and ML expert with detailed knowledge of organic synthesis, and chemical reactivity. The ideal candidate demonstrates several years of industrial experience in the pharmaceutical industry and an internationally recognised publication track-record at the interface of quantum chemistry and ML workflow implementation with demonstrated impact on drug design and development.

In this role you will collaboratively lead our method development efforts on the interface of advanced data-driven machine learning models and computational chemistry to advance synthesis prediction, chemical route design, chemical stability assessment and formulation development. You will work closely with drug development projects and contribute with expert modelling support, addressing the diverse challenges arising in drug development projects. You will also contribute to deliver on and design our strategic positioning of computational chemistry and AI across our function to drive our predict first transformation.

Typical responsibilities in this role

• Ideation, development, and application of a combination of machine learning and mechanistic modelling workflows to predict and elucidate chemical reactivity and catalysis, physical chemical behaviour, or chemical stability of drug molecules and formulations thereof
• Support drug project campaigns with expert insights on chemical synthesis, reactivity, stability, and catalysis
• Co-develop our group’s strategic developments in the field of machine learning, AI for chemistry, and computational chemistry for predictive science in drug development
• Collaborate across functions and together with leading experimental scientists, digitisation specialists, and IT to drive digital chemistry forward

Expected background for the role

• PhD in computational chemistry or equivalent
• Expert knowledge in organic synthesis, physical and theoretical chemistry
• International recognised track record of applying and developing methodologies in molecular modelling and machine learning for druglike molecules
• Several years of industrial experience in the field of drug design, pharmaceutical chemistry, or drug development
• Experience in applying and developing predictive and ML methodologies in the area(s) of chemical reactivity, analytical chemistry, catalysis, (retro-)synthesis, and/or chemistry automation
• Experience in the field of high-performance computing, cheminformatics, and scientific programming
• Excellent communication skills, written and spoken; self-motivated team player

Why AstraZeneca

At AstraZeneca, we turn ideas into life changing medicines and strive to continuously meet the unmet needs of patients worldwide. Working here means being entrepreneurial, thinking big, and working together to make the impossible a reality.

Ultimately, it’s more than a job. We know that our work impacts people with serious conditions, many of whom have no other alternatives. That’s what drives us – the potential to impact over one billion patients worldwide.

So, what’s next?

Are you already imagining yourself joining us? Good, because we can’t wait to hear from you!

Welcome with your application; CV and cover letter, no later 15 February, 2026.

Date Posted

02-Feb-2026

Closing Date

15-Feb-2026

Our mission is to build an inclusive and equitable environment. We want people to feel they belong at AstraZeneca and Alexion, starting with our recruitment process. We welcome and consider applications from all qualified candidates, regardless of characteristics. We offer reasonable adjustments/accommodations to help all candidates to perform at their best. If you have a need for any adjustments/accommodations, please complete the section in the application form.

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