Early Career Computational Chemist (AI/ML focus)

Within our Medicinal Chemistry Team, we have an exciting opportunity for an ambitious and talented Computational Chemist. With access to state-of-the-art computational methods (including FEP and AI) and lead generation capabilities, you will discover and develop novel small molecule drug candidates in the field of oncology.

Acerta Pharma in Oss, the Netherlands, is a European R&D center of the AstraZeneca group dedicated to the discovery and development of innovative drugs for the treatment of haematological malignancies. As part of the significant expansion of our research activities in the Netherlands, we have built a new research center in Pivot Park with state-of-the-art laboratories for more than 100 researchers.

Early Career Computational Chemist (AI/ML focus)
Pivot Park, Oss, Netherlands
Fulltime 

As an early career computational chemist, you will collaborate with multidisciplinary drug discovery teams to apply computational and machine learning methods—including generative AI—to identify and optimise novel small molecules and advance drug discovery projects. 

Your key responsibilities include:
•    Applying computational chemistry, cheminformatics, and machine learning techniques to support drug discovery, with an emphasis on molecular design, virtual screening, and property prediction.
•    Utilising AI models for de novo molecular design and exploring chemical space, as well as for protein-ligand co-folding and structure prediction.
•    Developing and implementing predictive models for assay activity, ADMET properties, and binding affinity using ligand- and structure-based approaches.
•    Curating and analysing large biological and chemical datasets to extract actionable insights for compound optimisation.
•    Combining biophysical simulations, structure-based design methods, and generative AI workflows to accelerate lead discovery.
•    Collaborating closely with medicinal chemists, biologists, and data scientists to address project challenges and propose informed compound design strategies.
•    Clearly communicating findings to project teams and supporting the publication and presentation of scientific results.

This role is suited for candidates who hold a PhD, with a strong foundation in computational medicinal chemistry, hands-on experience with programming and machine learning (including generative AI), and enthusiasm for teamwork in haematology/oncology or related therapeutic areas.

What do you bring?
•    A PhD (or equivalent industrial experience) in Chemistry, Computational Chemistry or Cheminformatics
•    Experience working in small molecule drug discovery.
•    A broad  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, molecular dynamics, 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 skills
•    Outstanding collaboration and networking skills

What do we offer you?
•    A dynamic, innovative, and international working environment. You are part of the development process of new drugs that can make a difference in the lives of cancer patients and their loved ones. In addition:
•    The opportunity to further develop yourself, for example, into a position offering even more responsibility. International growth (within AstraZeneca) is also one of the possibilities.
•    Comprehensive primary and secondary benefit packages, including an 8% holiday allowance, 13th month, 27 vacation days (on full-time basis), and additional time off on your birthday and during office closures over Christmas and New Year, as well as Good Friday, and the Friday after Ascension Day
•    Collective pension with a fixed percentage personal contribution.
•    Bonus scheme.
•    Personal flexible budget which you can use for, vitality, home office equipment, sustainability, or personal development.
•    We offer you a one-year contract with the intention of extending this to a permanent contract after one year.

For expat candidates we offer
•    a relocation package (including support for the application to the tax authorities for the 30% tax ruling).
•    an expat program, including a Dutch language course and the opportunity to learn more about the Dutch culture.

Why join us?
•    Work in a stimulating and collaborative environment where your expertise and ideas make a real impact.
•    Opportunities for continuous learning and professional development in an innovative pharmaceutical setting.
•    Be part of an inspiring team that values curiosity, teamwork, and scientific excellence.

Acerta Pharma
Our international headquarters is located at the Pivot Park in Oss, the Netherlands. We are working to develop new treatment options for patients with specific types of blood cancer. Together with our colleagues of AstraZeneca in Boston (US), Cambridge (UK) and Gaithersburg (US) we are committed to innovative drug discovery and development, especially in the field of haematological oncology. 

Acerta Pharma has received approval from both the US (FDA) and the European Regulator (EMA) for its small molecule BTK inhibitor, for the treatment of patients with chronic lymphocytic leukaemia (CLL). In addition, AstraZeneca and Acerta Pharma are collaborating on many other innovative medicines to treat haematological malignant diseases.

How to apply:
We would like to receive your English CV. For this, go to the apply button at the bottom of this vacancy. You can upload your CV and cover letter at the bottom of the second page.

If you have any questions about this vacancy, our Recruitment team (Karin Raadschelders, Caroline van Oppen) can be reached via info@werkenbijacertapharma.nl or on +31(0)85 - 047 0244.

Acquisition by recruitment and selection agencies is not appreciated.

Date Posted

Closing Date

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.