Principle Scientist - Cheminformatics

GSK; Stevenage, Cambridge; On-site; GBP 90,000 - 130,000; Full time

Job summary

GSK is seeking a Principal Scientist in Cheminformatics to develop and embed advanced computational methods for accelerating drug discovery. The candidate will work with large proprietary data, build predictive models, and push boundary ML approaches across modalities.

You will collaborate with DMPK, Toxicology and Safety Pharmacology teams to translate computational outputs into actionable guidance for decision-making, and deliver investigational insights with clear communication.

Qualifications

• PhD or MSc in Cheminformatics, Computational Chemistry, Informatics or equivalent with strong Chemistry foundation.
• Expertise to programmatically collect, combine, mine and analyse complex biological and chemical data to build predictive models.
• Broad knowledge of computational sciences including machine learning, cheminformatics and computational chemistry methods in drug design.

Responsibilities

• Build, validate and deploy ML models spanning cheminformatics, computational chemistry and quantum mechanics for drug discovery programmes.
• Prototype exploratory workflows combining LLM-based reasoning with cheminformatics tools, predictive models, and experimental data.
• Integrate predictive models into drug discovery teamwork with DMPK, Toxicology and Safety Pharmacology.
• Contribute to production-quality code implementing state-of-the-art methods for chemoinformatics and computational chemistry.

Skills

Python

R

Java

C/C++

Machine learning

Cheminformatics

Computational chemistry

Data analysis

Communication

Education

PhD or MSc in Cheminformatics/Computational Chemistry/Informatics

Tools

ChemAxon

RDKit

Pipeline Pilot

KNIME

Job description

At GSK, we have bold ambitions for patients, aiming to positively impact the health of 2.5 billion people by the end of the decade. Our R&D focuses on discovering and delivering vaccines and medicines, combining our understanding of the immune system with cutting-edge technology to transform people's lives. GSK fosters a culture ambitious for patients, accountable for impact, and committed to doing the right thing, making sure that we focus our efforts on accelerating significant assets that meet patients' needs and have the highest probability of success. We're uniting science, technology, and talent to get ahead of disease together.

Find out more:

Our approach to R&D

For candidates seeking to be located at our Stevenage site, 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.

Do you share a desire to advance scientific knowledge and harness the revolution in data, automation and predictive sciences to deliver measurable impacts on the success and progression of GSK's medicine discovery portfolio?

The Data, Automation, and Predictive Sciences (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 and unlock upper quartile ambitions.

Collaboration is key, as DAPS will only be successful by working in close partnership with matrix teams within Research Technologies functions, Research Units (all therapeutic areas), R&D Digital & Tech (RDDT), R&D AIML, and Risk & Compliance.

We are seeking a Principal Scientist within the Cheminformatics (CIX) group. You will leverage large proprietary internal datasets to develop, integrate and embed advanced computational methods and predictive in silico models that 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 BRADSHAW automated design platform.

In this role you will have the opportunity to:

• Build, validate and deploy machine learning models spanning cheminformatics, computational chemistry and quantum mechanics and inform go/no-go decisions across drug discovery programmes.
• 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.
• 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.
• 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 active 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 objectives

Why you?

Basic Qualifications & Skills:

• PhD or MSc in Cheminformatics, Computational Chemistry, Informatics, Life Sciences or equivalent with a strong Chemistry foundation.
• Expertise to programmatically collect, combine, mine and analyse complex biological and chemical data to build predictive models.
• Evidence of a broad knowledge of computational sciences including knowledge of machine learning, computational chemistry and cheminformatics methods applied to drug design across differing modalities.
• Knowledge of related disciplines (medicinal chemistry, HT screening, analytical chemistry, systems biology, DMPK, Tox, Imaging) to enable multidisciplinary approaches to be identified and integrated into a cohesive project plan is preferred.
• Evidence of developing and utilizing computer programming and scripting languages such as Python, Java, C/C++, R with knowledge of basic software development practices.
• Expertise with chemical toolkits such as ChemAxon, RDkit and scientific pipelining tools such as Pipeline Pilot, KNIME.
• Evidence of strong critical thinking skills, problem‑solving & high learning agility.
• Excellent written and oral communication skills and the ability to interact effectively with scientists in other disciplines