Head of Computational-Aided Drug Discovery

Salary: £100,000 - 100,000 per year

Requirements:

• PhD (or equivalent) in computational chemistry, computer-aided drug discovery, cheminformatics or a related discipline
• Significant, demonstrable experience of computational drug discovery in a biotech or pharma environment, including experience leading or directing computational work
• Deep, hands-on expertise in molecular docking, virtual screening, molecular dynamics and quantum mechanical calculations
• Practical experience applying machine learning and modern AI approaches to real drug discovery problems, with a clear understanding of their strengths and limitations
• A demonstrable track record of using computational methods to help drug discovery project teams succeed, with tangible contributions to lead optimisation and candidate nomination
• Strong experience using experimental structural information and biophysical data to drive structure-based molecular design
• Proven ability to lead and develop scientists, set direction and manage the priorities and delivery of a technical group
• Excellent communication and interpersonal skills, with the ability to explain complex computational science to multidisciplinary teams and external partners

Responsibilities:

• Lead, direct and develop our computational chemistry and data science group, setting scientific strategy and best practice standards
• Act as the computational lead embedded within multidisciplinary project teams, generating and prioritising design ideas, resolving SAR and accelerating lead optimisation
• Exploit structure-enabled and fragment-based methodology, integrating experimental structural and biophysical data with modelling and design
• Champion the appropriate use of machine learning, generative design and AI in drug discovery, including collaborative AI-driven drug discovery initiatives
• Oversee cheminformatics and data science workflows that support robust, data-driven decision making at every stage of a project
• Lead the analysis and exploitation of large-scale screening and structural datasets to turn them into actionable insight for hit identification and design
• Direct the selection, development and deployment of computational tools and workflows, both commercial and in-house
• Line manage, mentor and grow our team, recruiting as it expands
• Represent computational science to partners and collaborators, building confidence in the science behind delivery
• Keep abreast of scientific and technological advances and drive adoption of new methods where they genuinely strengthen discovery outcomes

Technologies:

• AI
• Embedded
• Support
• Machine Learning
• Big Data
• Python

More:

We are a well-established, science-led drug discovery company with a strong track record of delivering pre-clinical candidates for partners on challenging targets. We combine deep in-house structural and biophysical expertise with modern computational chemistry, cheminformatics, machine learning and AI, including structure-enabled and fragment-based approaches to hit and lead generation. We are offering a senior scientific leadership role with genuine influence, reporting to a senior chemistry leader and working in a hybrid arrangement based in Cambridge. The role is hands-on, collaborative and embedded across multidisciplinary teams, with the opportunity to shape how computational methods are applied across our discovery portfolio while leading and growing a small team.

last updated 33 week of 2026