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Principal Computational Chemist

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Life Science Talent

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Location:
Denmark , København

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Contract Type:
Not provided

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Salary:

Not provided

Job Description:

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.

Job Responsibility:

  • 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
  • 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

Requirements:

  • 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

Nice to have:

  • 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

Additional Information:

Job Posted:
March 14, 2026

Employment Type:
Fulltime
Work Type:
On-site work
Job Link Share:

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