Orion is seeking a highly motivated and scientifically driven Senior Computational Chemist to join our Molecular Prospecting and Modeling Unit. At Orion you will be working as a Digital Drug Hunter. 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!

REQUIREMENTS

To be the successful Senior Computational Chemist, 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

DESCRIPTION OF ORION AND OUR UNIT

We employ around 400 top professionals in R&D organization in the field of drug discovery and development. We work globally: in Espoo and Turku in Finland, in Nottingham in England and in New York, NY, USA. Orion R&D and the Innovative Medicines business division are dedicated to making a transformation to become a global player in the pain and oncology therapy areas.
Orion’s pharmaceutical innovations are created within its R&D organization, encompassing non-clinical research, clinical development, formulation development, and medical affairs. Our Medicine Design Department plays a crucial role in drug discovery, from target validation to clinical candidate nomination.
The Molecular Prospecting and Modeling Unit is responsible for defining and planning hit-finding strategies for early-stage drug discovery, tailoring approaches to unique target proteins, and providing computational small molecule drug discovery expertise across Orion R&D. Our work integrates medicinal chemistry, cheminformatics, molecular modeling, structural biology, and AI-driven approaches to support data-driven drug design.

As a Senior Computational Chemist 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
• Find novel computational generative and predictive approaches to complement current project toolboxes and drive molecular optimization in 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.