Location Oss, North Brabant, Netherlands
Job ID R-231225
Date posted 09/07/2025
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.

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