Machine Learning Scientist (with Structure-based Experience)

Machine Learning Scientist (with Structure-based Experience)

Join to apply for the Machine Learning Scientist (with Structure-based Experience) role at Astex Pharmaceuticals

Machine Learning Scientist (with Structure-based Experience)

Join to apply for the Machine Learning Scientist (with Structure-based Experience) role at Astex Pharmaceuticals

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, Balversapartnered with Janssen and Truqap partnered with AstraZeneca). Astex continues to grow and focuses on Neurological Disorders and Oncology.

The Role

We are seeking someone to drive the development of innovative machine learning methods for structure-based drug discovery. In this role, you will contribute to advancing computational tools that impact the design and optimisation of novel therapeutics.

You will work with one of the largest and most comprehensive internal structural datasets in the industry, our extensive collection of proprietary protein-ligand complexes—developing and applying cutting-edge AI techniques, including co-folding, to unlock new insights and capabilities in molecular modelling and virtual screening. This is a collaborative opportunity to push the boundaries of ML within drug discovery, working alongside multidisciplinary teams across computational chemistry, structural biology, and data science.

Whilst the job advert specifies this role is a fixed-term contract, we are open to exploring a permanent position for the right candidate

Responsibilities:

• Design and implement ML models for structure-based design, including protein-ligand interaction modelling and co-folding applications.
• Develop and extend AI approaches that integrate structural and chemical data to improve virtual screening and molecular design workflows.
• Leverage Astex’s world-leading proprietary structural datasets to train, benchmark, and validate new algorithms.
• Collaborate closely with cross-functional teams to ensure effective translation of research into production-ready solutions.

Profile and Skills:

• PhD or equivalent experience in a technical discipline (e.g., computer science, chemistry, physics, engineering).
• Strong background in machine learning, including experience with deep learning and/or generative models.
• Proficiency with modern ML frameworks (e.g., PyTorch, TensorFlow, or JAX).
• Strong coding skills (e.g., Python, C++) and a collaborative mindset.
• Familiarity with protein structure modelling, co-folding, or related structure-based methods, along with a working knowledge of organic chemistry.

Why Astex

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

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

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.

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

Referrals increase your chances of interviewing at Astex Pharmaceuticals by 2x

Get notified about new Machine Learning Researcher jobs in Cambridge, England, United Kingdom .

Cambridge, England, United Kingdom 2 weeks ago

AI, Machine Learning and Cheminformatics Scientist (FTC - 12 months)

Cambridge, England, United Kingdom 1 week ago

Cambridge, England, United Kingdom 1 month ago

Cambridge, England, United Kingdom 1 month ago

Cambridge, England, United Kingdom 1 month ago

Cambridge, England, United Kingdom 2 weeks ago

Cambridge, England, United Kingdom 2 weeks ago

Cambridge, England, United Kingdom 9 months ago

Res Assoc in Probabilistic Machine Learning (Fixed Term)

Cambridge, England, United Kingdom 1 day ago

Researcher/Senior Researcher in Computer Vision and Machine Learning

Cambridge, England, United Kingdom 2 weeks ago

Cambridge, England, United Kingdom 5 months ago

Cambridge, England, United Kingdom 1 month ago

Cambridge, England, United Kingdom 1 month ago

Junior Machine Learning Research Engineer

Cambridge, England, United Kingdom 1 day ago

Junior Machine Learning Research Engineer - 5783

Cambridge, England, United Kingdom 2 days ago

Cambridge, England, United Kingdom 5 days ago

Cambridge, England, United Kingdom 4 days ago

Cambridge, England, United Kingdom 2 weeks ago

Cambridge, England, United Kingdom 1 day ago

Cambridge, England, United Kingdom 2 weeks ago

Babraham, England, United Kingdom 1 day ago

Machine Learning Research Engineer - 5490

Cambridge, England, United Kingdom 2 days ago

Cambridgeshire, England, United Kingdom 3 weeks ago

Cambridge, England, United Kingdom 1 day ago

Cambridge, England, United Kingdom 2 weeks ago

Cambridge, England, United Kingdom 3 days ago

Babraham, England, United Kingdom 1 day ago

Computer Vision and Machine Learning Researcher - PhD / Publications / PyTorch

Cambridgeshire, England, United Kingdom 4 days ago

Cambridgeshire, England, United Kingdom 3 weeks ago

Cambridge, England, United Kingdom 1 day ago

Senior Software Engineer - Machine Learning Tools

Cambridge, England, United Kingdom 2 weeks ago

Principal Software Engineer - Machine Learning

Cambridge, England, United Kingdom 1 week ago

Senior Principal Scientist, Biologics AI Innovation

Cambridge, England, United Kingdom 1 week ago

Senior Machine Learning Research Engineer

Cambridge, England, United Kingdom 2 days ago

We’re unlocking community knowledge in a new way. Experts add insights directly into each article, started with the help of AI.

#J-18808-Ljbffr