Senior Computational Chemist

22 hours ago

Espoo, Uusimaa, Finland Orion Oyj Full time

Orion is seeking a highly motivated and scientifically driven Digital Drug Hunter to join our Molecular Prospecting and Modeling Unit. This role is designed for a proactive investigator who takes ownership of multi-parameter optimization (MPO) in small molecule drug discovery projects, actively embedding computational insights into decision-making rather than serving as a supportive service provider. If you are passionate about integrating cutting-edge computational methods into medicinal chemistry-driven drug discovery, we want to hear from you

About your role

As a Digital Drug Hunter within our Molecular Prospecting and Modeling Unit, 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.

Your primary responsibilities will include:

  • Proactively contributing to structural ideation and evaluating novel structure-based hypotheses together with medicinal chemists while balancing the overall molecular properties
  • Running and interpreting virtual screening campaigns
  • Finding novel computational generative and predictive approaches to complement current project toolboxes and drive molecular optimization in a data-driven fashion
  • Scrutinizing and reporting automated machine learning (AutoML) model results to the chemistry team
  • Exploring and validating custom computational models, coordinating their delivery into LiveDesign
  • Elucidating the details and limitations of current structural insights, leveraging both experimental and computational data
  • Investigating compound bioactive conformations and levels of uncertainty
  • Ensuring relative and absolute binding free energy (RBFE/ABFE) methods are validated and applied where applicable

This is a full-time position based in Espoo, Finland and we will support relocation to Finland. Some travel may be required between our main research sites in Finland (Espoo and Turku). You can work flexibly in a hybrid model in accordance with Orion's relevant guidelines.

We offer

At Orion, your work directly contributes to improving the lives of patients worldwide. We provide:

  • A collaborative and scientifically stimulating environment with top-tier professionals
  • Opportunities to shape the future of computational drug discovery within Orion
  • Access to cutting-edge technology and data science tools
  • Competitive salary, generous health and welfare benefits, and support for international relocation

Requirements

To be the successful Digital Drug Hunter, we expect you to have:

  • Ph.D. in computational chemistry, medicinal chemistry, cheminformatics, structural biology, or a related field
  • 5+ years of postdoctoral or industrial experience in computational drug discovery
  • Deep understanding of medicinal chemistry and multi-parameter optimization (MPO)
  • Proven expertise in structure-based drug design (SBDD) and ligand-based approaches
  • Experience with molecular modeling techniques, including docking, free energy calculations (RBFE/ABFE), and conformational analysis
  • Strong programming and data analysis skills (e.g., Python, KNIME, RDKit, OpenEye, Schrödinger, or similar computational platforms)
  • Proficiency in analyzing HTS and structure-activity relationship (SAR) data in collaboration with medicinal chemists
  • Experience with AI/ML-driven drug discovery and familiarity with AutoML workflows
  • Excellent communication and collaboration skills to effectively work across disciplines
  • Fluent written and spoken English

Additional information

If this opportunity excites you, we encourage you to apply Please submit your cover letter and CV by 6th April 2025 and let us know what drives your passion for digital drug discovery.

For additional information about the position, please contact Heikki Käsnänen, Head of Computational Design on +358509665279 March 26th 3.30-4.00PM (EET), March 27th 2.00-2.30PM (EET) or March 28th 3.30-4.30PM (EET).

#LI-ORION

Approved medical examination which also includes drug testing is required prior to the employment.

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