Principal Scientist - Cheminformatics

GlaxoSmithKline plc; Letchworth; On-site; GBP 90,000 - 140,000; Full time

Job summary

GlaxoSmithKline plc in the UK is seeking a Principal Scientist in the Cheminformatics group to develop and embed advanced computational methods and predictive in-silico models to accelerate drug discovery, with a focus on ML, cheminformatics and computational chemistry.

You will build, validate and deploy models, integrate with discovery teams to translate outputs for non-experts, and contribute production‑quality code to accelerate decision making.

Qualifications

• Degree-level education (PhD or MSc) in Cheminformatics, Computational Chemistry, Informatics or Life Sciences.
• Experience collecting, mining and analyzing complex biological and chemical data to build predictive models.
• Broad knowledge of computational sciences including ML, computational chemistry and cheminformatics.
• Programming/scripting: Python, Java, C/C++, R.
• Knowledge of related disciplines (medicinal chemistry, HTS, analytical chemistry) is preferred.
• Expertise with chemical toolkits (ChemAxon, RDKit) and pipelines (Pipeline Pilot, KNIME).

Responsibilities

• Build, validate and deploy cheminformatics and ML methods to inform go/no-go across drug-discovery programmes.
• Integrate with discovery teams to embed predictive models into decision-making and translate outputs for non-experts.
• Prototype workflows that combine AI reasoning with cheminformatics tools and experimental data.
• Contribute production-quality code implementing advanced cheminformatics and quantum chemistry methods.
• Prepare and present results of validation experiments and capability developments to internal/external groups.
• Collaborate within a multidisciplinary matrix team across organizations/geographies.

Skills

Artificial Intelligence

Computational Sciences

Data Analysis

Data Management

Data Modeling

Data Science

Predictive Modeling

Statistical Models

Computer Programming

Education

PhD or MSc in Cheminformatics, Computational Chemistry, Informatics, Life Sciences

Tools

RDKit

ChemAxon

Pipeline Pilot

KNIME

Job description

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.

• 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.

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.

• 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).
• 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

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

GSK is a global biopharma company with a purpose to unite science, technology and talent to get ahead of disease together. We aim to positively impact the health of 2.5 billion people by the end of the decade, as a successful, growing company where people can thrive. We get ahead of disease by preventing and treating it with innovation in specialty medicines and vaccines. We focus on four therapeutic areas: respiratory, immunology and inflammation; oncology; HIV; and infectious diseases - to impact health at scale.

People and patients around the world count on the medicines and vaccines we make, so we're committed to creating an environment where our people can thrive and focus on what matters most. Our culture of being ambitious for patients, accountable for impact and doing the right thing is the foundation for how, together, we deliver for patients, shareholders and our people.

GSK is an Equal Opportunity Employer. This ensures that all qualified applicants will receive equal consideration for employment without regard to race, color, religion, sex (including pregnancy, gender identity, and sexual orientation), parental status, national origin, age, disability, genetic information (including family medical history), military service or any basis prohibited under federal, state or local law.

We believe in an agile working culture for all our roles. If flexibility is important to you, we encourage you to explore with our hiring team what the opportunities are.

Should you require any adjustments to our process to assist you in demonstrating your strengths and capabilities contact us at ##### where you can also request a call.

Please note that if you are a US Licensed Healthcare Professional or Healthcare Professional as defined by the laws of the state issuing your license, GSK may be required to capture and report expenses GSK incurs, on your behalf, in the event you are afforded an interview for employment. This capture of applicable transfers of value is necessary to ensure GSK's compliance to all federal and state US Transparency requirements. For more information, please visit the Centers for Medicare and Medicaid Services (CMS) website at