Join our Computational Drug Design Team to play a key role in the development and application of Orbis Medicines’ next-generation nCycle platform
Orbis Medicines is a pioneering Biotech company powered by our automated nGen chemistry platform and data-driven approach. We develop oral alternatives to injectable biologics and design drugs for hard-to-drug targets primarily in inflammation and immune-driven diseases. Orbis’ nGen platform designs macrocycles with oral bioavailability (nCycles) by combining AI technologies with automated synthesis and high-throughput screening of real compounds.
We are seeking a Principal Computational Chemist to lead our efforts to uncover new nCycles for difficult-to-drug targets and shape our structure-based design strategy for macrocyclic peptide programs. This is a senior scientific leadership role with direct impact on the development of our macrocyclic peptide platform.
About the role
You will lead efforts in hit identification and hit optimization in nCycle projects, using cutting edge AI approaches, guide computational strategy across programs, and serve as a key scientific partner to platform colleagues in chemistry and biology.
This role requires expertise in structure-based drug design, strong technical fluency in Python-based workflows, and the ability to operate proactively and strategically in a fast-moving, multidisciplinary environment.
Key Responsibilities
Scientific & Strategic Leadership
- Define and lead the structure-based design strategy across macrocyclic peptide programs, aligning computational approaches with our platform goals.
- Drive macrocycle hit identification by applying structural modelling, co-folding and conformational analysis to prioritize molecules for synthesis and experimental testing.
- Guide approaches to address macrocyclic peptide flexibility, cell permeability prediction, and binding mode assessment.
- Integrate experimental structural data (X-ray, cryo-EM and NMR) with predictive models and molecular modeling tools to inform design hypotheses and accelerate design cycles.
- Communicate complex computational findings clearly to multidisciplinary stakeholders, translating analyses into actionable recommendations
- Collaborate with machine learning colleagues to develop and deploy next-generation modelling and design tools that enhance nCycle program productivity.
Cross-Functional Leadership
- Partner closely with peptide chemists and biologists to drive data-informed macrocyclic library design and interpret experimental results.
- Represent the computational strategy in internal and external scientific discussions, contributing to project reviews, collaborations and publications.
Qualifications
Required
- MSc or PhD in Computational Chemistry, Structural Biology, Chemistry or a related discipline, with a strong grounding in molecular modelling and drug discovery.
- Demonstrated experience applying structure-based drug design in an industrial or biotech setting to progress programs from hit finding through optimisation.
- Strong proficiency in Python and the ability to build, maintain and automate robust computational workflows for analysis and design.
- Willingness to provide high-impact scientific leadership across multiple projects and independently champion modeling strategies that drive critical project decisions.
Preferred
- Experience working with macrocycles and/or peptide therapeutics, including considerations of conformational behaviour and permeability.
- Experience applying co-folding or structure-prediction methodologies in drug discovery, using them to guide design decisions and prioritisation.
- Experience with Molecular Design products such as Schrodinger Suite, MOE, Cresset; experience with Molecular Modeling tools such as OpenMM, Gromacs or Rosetta.
Application
Please apply via the link.
If you have any questions you can contact Talent Acquisition Partner Mia Danielsen (part of DEDENROTH) if Phone: +45 26178142 / Email: mia.danielsen@orbismedicines.com
We carefully review all applications/CVs.
More about Orbis Medicines
The Orbis’ nGen platform designs macrocycles with oral bioavailability by combining AI technologies with automated synthesis and high-throughput screening of real compounds.
Orbis Medicines has just been awarded a 2025 Endpoints 11 title as one of biopharma's most exciting start-ups. This marks the first time a Nordic biotech has received this honor – highlighting the disruptive potential of Orbis Medicines. With a recent EUR 90 million Series A funding round, led by top-tier investors such as NEA, Eli Lilly, Cormorant, the Export and Investment Fund of Denmark and founding investors Novo Holdings and Forbion, Orbis Medicines are well-positioned for significant growth and long-term success. The confidence of these investors validates the potential to bring groundbreaking therapies to the market.
Orbis Medicines has an established R&D site in Copenhagen that includes a state-of-the-art laboratory and a team of +20 experienced technical professionals and scientists. We offer the excitement of a start-up, opportunities for professional growth, and the opportunity to be at the forefront of biotech innovation. Your ideas and contributions will shape the future of medicine. Please visit the website for more details www.orbismedicines.com.
