Machine Learning Scientist (with Structure-based Experience)

Astex Pharmaceuticals; Cambridge; On-site; GBP 40,000 - 70,000; Full time

Benefits offered by this job

Hybrid working options

Excellent training and career development opportunities

Highly competitive salary and benefits package

Job summary

A leading pharmaceutical company seeks a Machine Learning Scientist specializing in structure-based drug discovery. This role focuses on developing innovative ML methods that enhance drug design using proprietary datasets. The candidate will work in a collaborative environment, contributing to cutting-edge research that drives advancements in therapeutics. Strong experience in ML frameworks and a PhD in a relevant field are essential, making it an exciting opportunity to influence the future of drug development.

Qualifications

• Proficiency in ML frameworks like PyTorch, TensorFlow, or JAX.
• Experience with protein structure modeling and co-folding methods.
• Strong coding skills, especially in Python and C++.

Responsibilities

• Design and implement ML models for drug discovery.
• Develop AI approaches for integrating structural and chemical data.
• Collaborate with teams to transition research into solutions.

Skills

Machine Learning

Deep Learning

Generative Models

Collaboration

Education

PhD or equivalent experience

Tools

PyTorch

TensorFlow

JAX

Python

C++

Job description

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:www.astx.com

For information on Otsuka Pharmaceuticals please visit:www.otsuka.co.jp

Seniority level

• Seniority level

  Mid-Senior level

Employment type

• Employment type

  Full-time

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