Molecular Modeller

Molecular Modeller

Astex Pharmaceuticals

Cambridge, United Kingdom

The Role

The successful candidate will be applying cutting edge structure-based design methods and state of the art cheminformatics tools to assist our drug discovery programs. The role offers the opportunity to work in a unique structure-rich environment, with access to over 19,000 proprietary protein–ligand X-ray and Cryo-EM structures and associated data, and to collaborate closely with biologists, structural biologists, and medicinal chemists. There will also be opportunities to collaborate with our in-house software development team to expand and enhance our proprietary modelling tools.

Principal Responsibilities

• Drive structurebased drug design activities from hit identification through to lead optimization, ensuring alignment with project schedules.
• Interpret crystallographic and cryoEM data and support structure determination.
• Analyze proteinligand structures and guide medicinal chemistry through binding mode hypotheses, SAR interpretation, and design of novel analogs.
• Apply cuttingedge molecular modelling approaches including docking, molecular dynamics, QM, free energy calculations, and property optimizations.
• Apply AI generative models and machine learning methodologies to design and optimize new molecules.
• Communicate findings in team and project meetings

Essential Skills & Experience

• PhD (or equivalent experience) in Computational Chemistry, Medicinal Chemistry, Structural Biology, or related discipline.
• Strong understanding of drug discovery and SBDD.
• Experience with molecular modelling software (e.g. Schrödinger, MOE, OpenEye, Cresset, or similar).
• Familiarity with proteinligand interactions, structural interpretation, and conformational analysis.
• Strong understanding of physicsbased methods and their application to drug discovery.
• Experience integrating modelling with medicinal chemistry decisionmaking.
• Excellent communication and collaboration skills in a multidisciplinary environment.

Desirable Skills & Experience

• Programming or scripting skills (e.g. Python, R, or Bash) for workflow automation or data analysis.
• Experience with simulationbased methods and machine learning approaches.
• Familiarity with fragmentbased drug discovery (FBDD).
• Experience of working in drug discovery teams

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