Computational Drug Discovery Expert

18 hours ago


Espoo, Uusimaa, Finland Orion Oyj Full time

We are looking for a highly motivated and scientifically driven Computational Drug Discovery Expert to join our Molecular Prospecting and Modeling Unit. As a proactive investigator, you will take ownership of multi-parameter optimization (MPO) in small molecule drug discovery projects, actively embedding computational insights into decision-making.

About Your Role

You will be at the interface of medicinal chemistry and computational drug discovery, ensuring that advanced computational techniques effectively guide early-stage drug discovery. You will work closely with medicinal chemistry teams and other computational deep domain experts to identify and exploit opportunities for data-driven decision-making.

  • Contribute to structural ideation and evaluate novel structure-based hypotheses together with medicinal chemists while balancing overall molecular properties
  • Run and interpret virtual screening campaigns
  • Find novel computational generative and predictive approaches to complement current project toolboxes and drive molecular optimization in a data-driven fashion
  • Scrutinize and report automated machine learning (AutoML) model results to the chemistry team
  • Explore and validate custom computational models, coordinating their delivery into LiveDesign
  • Elucidate details and limitations of current structural insights, leveraging both experimental and computational data
  • Investigate compound bioactive conformations and levels of uncertainty
  • Ensure relative and absolute binding free energy (RBFE/ABFE) methods are validated and applied where applicable

This is a full-time position based in Finland. Some travel may be required between our main research sites. You can work flexibly in a hybrid model in accordance with our guidelines.



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