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AI/ML Specialist – Computational Chemistry

AstraZeneca UK

Location: Cambridgeshire

Job Type: Full time


Senior Data Scientist

One of the world's leading pharmaceutical companies, our business is focused on providing innovative, effective medicines that make a real difference in important areas of healthcare. At AstraZeneca, innovation is about more than just research. We’re focused on providing medicines that make a real difference in patient care. AstraZeneca is a place where you can drive innovation in small molecule and biological research and development, it’s also a place with a collaborative culture, and flexible working environment, where you’ll feel valued, energised and rewarded for your ideas and contributions.

In our Oncology group we have a bold ambition to provide cures for cancer in every form. We are following the science to understand cancer and all its complexities to discover, develop and deliver life-changing treatments and increase the potential to save the lives of people around the world.

The Role:

We have an exciting opportunity for an experienced computational chemist or cheminformatician with skills in machine learning for drug discovery and structure-based drug design. We are looking for a highly motivated individual who can apply their domain expertise to solve multidimensional problems within drug design. You will apply Artificial Intelligence methodologies and biophysical simulations to have profound impact on chemistry design in oncology drug discovery.

As a key part of this role you will work as part of a team to combine computational chemistry, cheminformatics and machine learning to progress the AstraZeneca Oncology project portfolio. You will work with cutting edge technology in an open and collaborative environment nurturing novel ideas and working alongside drug project teams. Our team is based in Cambridge (UK) research site within the Medicinal Chemistry Department of the Oncology therapeutic area. As a global organisation, we also collaborate with colleagues at our other R&D locations in Gothenburg, Sweden and Boston, USA.

You will have the opportunity to grow and take on new responsibilities, to drive innovation and work across discipline and geographic boundaries. We always follow the science and you will be encouraged to present and write-up your work for academic publication.

Main Responasibilities:

The role will have the successful candidate working across multiple drug discovery projects with a focus on applying novel methods, including artificial intelligence / machine learning and biophysical molecular simulation, together with the project team to accelerate the process of finding new drugs to treat cancer. You will have a key role in developing, validating and applying tools for molecular de novo design and prediction of bioactivities and other properties. You will use biophysical methods and other structure-based design methods to enhance these techniques. You will also:

  • Impact multiple discovery projects simultaneously by efficiently and pro-actively applying a wide variety of machine learning methods and building models for molecular de novo design.

  • Develop machine learning methods for target activity prediction and ADMET endpoints, including curating appropriate datasets.

  • Use biophysical and structure-based design methods both in isolation and to supplement and enhance AI/ML de novo design workflows.

  • Drive scientific progress in applying machine learning in drug discovery.

  • Be able to apply a wide range of computer-aided drug design tools and methodologies and continue to learn new techniques as you gain experience

  • Present your work both internally and externally, as posters and peer-reviewed papers.


  • A PhD (or equivalent industrial experience) in Chemistry, Computational Chemistry or Cheminformatics.

Essential Requirements:

  • Experience working in small molecule drug discovery

  • A wide knowledge of computational chemistry; cheminformatics and machine learning concepts

  • An understanding of a variety of machine learning methods (e.g. Deep Learning, Transformers, Neural Nets, SVM, Random Forest)

  • Experience with scripting/programming (e.g. Python, C++, Java) and pipelining tools.

  • Expertise in ligand and structure-based drug design and with appropriate tools, including virtual screening, ligand docking and methods to estimate binding free energy (e.g. FEP).

  • Expertise in de novo design tools, including scoring functions and selection protocols.

  • A good knowledge of organic and medicinal chemistry,

  • A good knowledge of physicochemical properties and DMPK and their importance in drug discovery.

  • Good written and verbal communication skills

  • Excellent decision-making and influencing skills.

  • Outstanding collaboration and networking skills

Locations: Cambridge UK

Salary: Competitive + Excellent Benefits

Why AstraZeneca?

At AstraZeneca we’re dedicated to being a Great Place to Work. Where you are empowered to push the boundaries of science and unleash your entrepreneurial spirit. There’s no better place to make a difference to medicine, patients and society. An inclusive culture that champions diversity and collaboration, and always committed to lifelong learning, growth and development. We’re on an exciting journey to pioneer the future of healthcare.

So, what’s next?

  • Are you already imagining yourself joining our team? Good, because we can’t wait to hear from you.

  • Are you ready to bring new ideas and fresh thinking to the table? Brilliant! We have one seat available and we hope it’s yours.

  • If you’re curious to know more then please reach out to Sophie Halpin.

Date Posted


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AstraZeneca embraces diversity and equality of opportunity. We are committed to building an inclusive and diverse team representing all backgrounds, with as wide a range of perspectives as possible, and harnessing industry-leading skills. We believe that the more inclusive we are, the better our work will be. We welcome and consider applications to join our team from all qualified candidates, regardless of their characteristics. We comply with all applicable laws and regulations on non-discrimination in employment (and recruitment), as well as work authorization and employment eligibility verification requirements.