AI Computational Chemist - Senior Scientist

About the Role:

In this role, you will lead AI-driven design across multiple oncology projects, applying structure- and ligand-based methods, machine learning, and generative AI to craft molecules with the right balance of potency, selectivity, and developability. You willoperatein a highly collaborative environment with medicinal chemists, biologists, data scientists, and DMPK experts, andyou’llbe encouraged to publish and present your work at leading conferences.

Expectations of a Successful Candidate

You will:

• Own AI-driven molecular design strategies: Lead the application of generative and predictive AI-including ourin-house REINVENT platform -to propose,optimize, and prioritize compounds for complex oncology targets, translating hypotheses into project decisions.

• Develop and deploy predictive models: Build andvalidatemachine learning models for bioactivity, selectivity, ADME/DMPK, and physicochemical properties, integrating them into routine project workflows.

• Deliver tangible project impact: Convert computational insights into clear design hypotheses, higher-quality compounds, and faster progression toward candidate selection and development milestones.

• Build scalable workflows: Create andmaintaincheminformatics pipelines and automated decision-support tools that enhance speed, reproducibility, and rigour across teams.

• Champion innovation and best practice: Evaluate emerging computational methodologies and AI technologies; drive adoption across global teams in Cambridge, Boston, and Gothenburg.

• Communicate and influence: Present complex results clearly to multidisciplinary audiences, guide experimental plans, and contribute to project strategy and portfolio decisions.

• Publishexternally:In high-quality journals and present at national and international conferences.

RequiredSkills and Qualifications

• Education: PhD (or equivalent experience) in Chemistry, Computational Chemistry/Cheminformatics, or a closely related discipline.

• Coreexpertise: Strong knowledge ofmachine learning,computational chemistry,andcheminformatics.Knowledge of a range of machine/deep learning algorithms and architectures (e.g. graph neural networks, transformers).

• AI application:Demonstratedinterest andsignificantpractical experiencebuildingandapplying predictiveor generativeAI/MLmethodsin a chemistry context.

• Programming and workflows:ProficiencywithRDKitand Python (and/or R, C++, Java),libraries for ML (e.g.scikit-learn,PyTorch,DeepChem),and experience with pipelining tools. 

• Computational chemistry methods breadth:Knowledge and understanding ofprotein structure and dynamicsmodelling,andstructure/ligand-based design.

• Medicinal chemistry fundamentals: Good knowledge of physicochemicaland ADMEproperties and their impact on molecule quality and progression.

• Ways of working: Excellent communication, presentation, teamwork, influencing, and time management skills.

DesirableSkills and Qualifications

• Generative and predictive AIin drug discovery: Experience of applying these methodson live projects,to design new drugs andmodeltheir properties.

• Drug discovery impact: Proven experience applying structure- and ligand-based methods in live projects, delivering measurable outcomes.

• Publications: Peer-reviewed publications in computational chemistry, cheminformatics, or AI for drug discovery.

About AstraZeneca

AstraZeneca is a global, science-led biopharmaceutical company committed to transforming patients’ lives through innovative medicines. In Oncology R&D, we combine deep biological insight withstate-of-the-artAI to accelerate molecular design and decision-making. Our teamsoperatein an open, collaborative environment across Cambridge (UK)andBoston (USA), sharing best practice and pushing the boundaries of computational chemistry and machine learning. By joining us as a Senior Scientist, you will contribute to a vibrant community of scientists pioneering AI-enabled drug design—and have the platform to publish, present, and shape the next wave of innovation.

Ready to make a significant impact? Apply now and join us on this exciting journey!

So, what’s next?

Are you ready to bring new insights and fresh thinking to the table? Brilliant! We have one seat available, and we hope it’s yours. We encourage you to apply online before midnight on January 25th.

Where can I find out more?

Our Social Media:

Follow AstraZeneca on LinkedIn

https://www.linkedin.com/company/1603/

Follow AstraZeneca on Facebook

https://www.facebook.com/astrazenecacareers/

Follow AstraZeneca on Instagram

https://www.facebook.com/astrazenecacareers/