Molecular Modeller

Join to apply for the Molecular Modeller role at Astex Pharmaceuticals

Join to apply for the Molecular Modeller role at Astex Pharmaceuticals

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Astex Pharmaceuticals is a world leader in innovative drug discovery and development. The company has successfully applied its proprietary Fragment-Based Drug Discovery platform to generate multiple new drug candidates that are progressing in clinical development. Successful collaborations have led to three launched oncology drugs (Kisqali partnered with Novartis, Balversa partnered with Janssen and Truqap partnered with AstraZeneca). Astex continues to grow and focuses on Neurological Disorders and Oncology.

We currently have an opportunity within our Computer-Aided Drug Design (CADD) group in Cambridge, UK for a dynamic, passionate molecular modeller, with a proven record of performing high caliber science.

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.

• Drive structure-based drug design activities from hit identification through to lead optimization, ensuring alignment with project schedules.
• Interpret crystallographic and cryo-EM data and support structure determination.
• Analyze protein-ligand structures and guide medicinal chemistry through binding mode hypotheses, SAR interpretation, and design of novel analogs.
• Apply cutting-edge 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
• 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 protein-ligand interactions, structural interpretation, and conformational analysis.
• Strong understanding of physics-based methods and their application to drug discovery.
• Experience integrating modelling with medicinal chemistry decision-making.
• Excellent communication and collaboration skills in a multidisciplinary environment.
• Programming or scripting skills (e.g. Python, R, or Bash) for workflow automation or data analysis.
• Experience with simulation-based methods and machine learning approaches.
• Familiarity with fragment-based drug discovery (FBDD).
• Experience of working in drug discovery teams

Why Astex

We offer excellent training and career development opportunities as well as highly competitive salary and benefits package including hybrid working options to promote a flexible and inclusive work environment.

At Astex we embrace diversity and equality of opportunity. We are committed to building an inclusive and diverse Company representing all backgrounds, harnessing industry-leading scientific innovation and behaviours.

Astex is situated 2.5 miles from Cambridge City centre on the Cambridge Science Park. The Park has onsite sports facilities and excellent transport links to London.

More information

For information on Astex Pharmaceuticals please visit:

For information on Otsuka Pharmaceuticals please visit:

Seniority level

• Seniority level

  Mid-Senior level

Employment type

• Employment type

  Full-time

Job function

• Job function

  Design, Art/Creative, and Information Technology

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