Computational Chemist

Astex Pharmaceuticals; Cambridge; On-site; GBP 80,000 - 120,000; Full time

Benefits offered by this job

Hybrid working options

Competitive salary and benefits

Job summary

Astex Pharmaceuticals is expanding its computation science team in Cambridge to advance structure-based drug discovery. You will lead development and application of free energy methods, working closely with medicinal chemistry and structural biology to impact active drug discovery programmes.

Successful candidates will have a PhD and extensive experience with modern simulation approaches, strong programming skills in Python, and a track record of scientific leadership and collaboration across

Qualifications

• PhD in Computational Chemistry or a related field.
• Several years’ experience developing/applying modern simulation methods (FEP/TI or similar) in drug discovery.
• Excellent communication within multidisciplinary teams.

Responsibilities

• Develop and apply Astex’s internal simulation platform focusing on free energy and related methods.
• Influence project strategy and provide scientific leadership across teams.
• Guide compound design with validated computational workflows.

Skills

Leadership

Multidisciplinary collaboration

Strong communication

Computational methods

Python programming

Education

PhD in Computational Chemistry or related field

Tools

Python

Job description

The Role

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.

Astex Pharmaceuticals is making a strategic investment in advanced molecular simulation and free energy methods as a key component of our structure-based drug discovery platform. We are now recruiting computational chemists, both permanent and fixed-term, at seniorities ranging from experienced research scientist to Director level, to help shape, develop and apply these capabilities across our internal discovery portfolio.

Astex offers a distinctive environment for computational chemists: world-class structure-based drug discovery, close integration with medicinal chemistry and structural biology, frequent access to high-quality protein–ligand structures from X-ray crystallography and cryo-EM, and a proprietary historical dataset of more than 20,000 structures across diverse target classes. This creates an unusually rich setting for both method development and prospective application on active drug discovery programmes.Our focus on scientific rigour and impact for patients has led to numerous clinical candidates and 3 marketed drugs.

Successful candidates will contribute to the development and application of Astex’s internal simulation platform, with a particular focus on free energy and related molecular simulation approaches for prediction of affinity, including combining such methods with ML. Depending on seniority, responsibilities may include applying simulation methods to guide compound design, developing robust workflows, validating novel methods against high-quality experimental datasets, influencing project strategy, and providing scientific leadership across multidisciplinary teams.

This is an opportunity to join Astex at a time of deliberate growth in simulation science, helping to define how advanced computational methods are used to drive the next generation of structure-based drug discovery.

Skills and Experience

• PhD in Computational Chemistry or a related field
• Ability to work collaboratively in multidisciplinary project teams
• Excellent communication skills, in particular the ability to communicate effectively with scientists from different disciplines
• Several years’ experience developing and/or applying modern simulation methods (in particular FEP/TI or similar) in a drug discovery context
• Strong programming / scripting skills, ideally in Python, with an interest in developing robust, scalable workflows
• 10+ years of experience in industrial drug discovery and a proven track record of successful application / development of computational approaches
• Evidence of scientific leadership and strategic influence

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.

The closing date for applications is midnight on 30th September 2026