Principal Scientist – Cheminformatics Full-time

Principal Scientist

This role sits within the Data, Automation and Predictive Sciences (DAPS) division of GSK's Research & Development (R&D) function and reports into the Senior Director for Cheminformatics. The DAPS function of GSK Research Technologies focuses on large-scale data generation, curation, analysis, and prediction to increase the Probability of Technical and Regulatory Success (PTRS) of assets.

Job purpose:

The Principal Scientist role (within the Cheminformatics group) uses large proprietary internal datasets to develop, integrate and embed advanced computational methods and predictive in-silico models to accelerate the discovery of medicines. With a focus on machine learning, cheminformatics and computational chemistry methodologies, you will help drive the development and delivery of key new capabilities for our internal automated small molecule design platform coupled directly to lab automation.

At GSK we currently have a major R&D initiative focused on transforming small-molecule drug discovery.

Responsibilities (include..):

• Build, validate and deploy cheminformatics and machine learning methods and models to inform go/no-go across drug-discovery programmes.
• Integrate with drug discovery programme teams (including DMPK, Toxicology and Safety Pharmacology) to embed predictive models directly into decision-making and translate computational outputs into guidance that is accessible to non-experts.
• Prototype exploratory, agent-driven workflows that combine LLM-based reasoning with cheminformatics tools, predictive models and experimental data to accelerate hypothesis generation, literature and data triage, and iterative design / make / test / analyse cycles.
• Contribute to and validate production-quality code implementing state-of-the-art cheminformatics, computational chemistry and quantum chemistry methods that accelerate and improve decision-making on drug discovery programmes.
• Prepare and present results of key validation experiments, details of capability builds, and developments on drug discovery projects to internal and external groups in a way that is both informative and accessible to the non-subject matter expert.
• Work with others within a multidisciplinary matrix team that spans different organizations and geographies to execute on joint aims.

Please Note – Location: This role will temporarily be based at Stevenage. However, the Company plans to relocate its offices to Cambridge, UK. The location of this role will therefore subsequently change to Cambridge UK, in accordance with timelines to be set by the Company. The relocation is currently proposed to take effect by early 2029.

About You:

This role is a great opportunity to be instrumental in developing and delivering subject matter expertise across GSK. As this role is multi-faceted and includes collaborating / liaising with a wide variety of stakeholders and matrix teams you must have strong experience of working in complex technical situations, with demonstrable clear problem-solving approach to your work. Strong people skills and a proven ability to influence people to achieve and drive performance are also pre-requisites for this role.

About GSK:

GSK remains committed to achieving bold commercial ambitions for the future. By 2031, we aim to deliver £40 billion in annual sales, leveraging our existing strong performance momentum to significantly increase our positive impact on the health of billions of patients globally. Our Ahead Together strategy is centered on early intervention to prevent and alter the course of disease, thereby protecting people and supporting healthcare systems. Our diverse portfolio consists of vaccines, specialty medicines, and general medicines. Through continuous innovation and a dedicated focus on scientific and technical excellence, we strive to develop and launch new, groundbreaking treatments that address critical health challenges.

Basic Qualifications:

• Relevant degree-level education (eg; PhD or MSc in Cheminformatics, Computational Chemistry, Informatics, Life Sciences) or equivalent with a strong Chemistry foundation.
• Knowledge / Experience of programmatically collecting, combining, mining and analysing complex biological and chemical data to build predictive models.
• Broad knowledge of computational sciences including machine learning, computational chemistry and cheminformatics methods.
• Knowledge / Experience of computer programming and scripting languages (eg; Python, Java, C/C++, R).

Preferred Qualifications:

• Knowledge of related disciplines (medicinal chemistry, HT screening, analytical chemistry, systems biology, DMPK, Tox) to enable multidisciplinary approaches to be identified and integrated into a cohesive project plan is preferred.
• Expertise with chemical toolkits such as ChemAxon, RDkit and scientific pipelining tools such as Pipeline Pilot, KNIME

Skills

Artificial Intelligence (AI), Computational Sciences, Computer Programming, Data Analysis, Data Management, Data Modeling, Data Science, Predictive Modeling, Statistical Models

Why GSK?

Uniting science, technology and talent to get ahead of disease together.