Principle Scientist - Cheminformatics

Biopharma Careers; Stevenage, Cambridge; On-site; GBP 95,000 - 135,000; Full time

Job summary

GSK researchers are seeking a Principal Scientist in the Cheminformatics (CIX) group to leverage large internal datasets and develop predictive in silico models. You will focus on machine learning, cheminformatics and computational chemistry to accelerate medicine discovery and BRADSHAW platform capabilities.

You will build and deploy ML models, prototype LLM-assisted workflows, and translate computational outputs into actionable guidance for non-experts, collaborating across DMPK, Toxicology,

Qualifications

• PhD or MSc in Cheminformatics, Computational Chemistry, Informatics, Life Sciences or equivalent.
• Ability to collect, combine, mine and analyse complex biological and chemical data to build predictive models.
• Broad knowledge of ML, computational chemistry and cheminformatics methods in drug design.

Responsibilities

• Build, validate and deploy ML models spanning cheminformatics, computational chemistry and quantum mechanics.
• Prototype exploratory workflows that combine LLM reasoning with cheminformatics tools and predictive models.
• Integrate predictive models into decision-making and translate outputs for non-experts.
• Contribute to and validate production-quality code implementing state-of-the-art methods.
• Prepare and present results of validation experiments and capability developments to internal/external groups.
• Collaborate within a multidisciplinary matrix team across geographies.

Skills

Cheminformatics

Computational chemistry

Machine learning

Python

Java

C/C++

Data analysis

Communication

Education

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

Tools

ChemAxon

RDKit

Pipeline Pilot

KNIME

Job description

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 DAPS function

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.

Role Overview

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.

Responsibilities

• 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-analise 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

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 with a positive, collegial, collaborative attitude.
• Demonstrated ability to work as contributing team member and ability to participate in a matrixed team environment.

Preferred Qualifications & Skills

• Knowledge of and experience applying DNN to drug discovery including de-novo molecular generation, reaction and retrosynthetic prediction, property prediction
• Experience applying modern experimental design and acquisition strategies to library design and high throughput chemistry including methods such as Bayesian optimisation
• Experience with Quantum Mechanical methods (e.g. DFT, QM/MM) to elucidate and predict reaction mechanisms and reactivity that pure data-driven models struggle to capture.
• Experience building or using agentic AI / LLM-orchestrated workflows, tool use, multi-step reasoning, or autonomous/semi-autonomous pipelines, for scientific discovery.
• Experience working with 3D protein-ligand methods including structure-based design, virtual screening, molecular docking, molecular dynamics, free energy perturbation
• Experience utilising software development tooling across HPC and Cloud including GitHub, DevOps automation and Containerisation
• Experience applying cheminformatics & predictive modelling methods to project support

Skills Summary

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

Why GSK?

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.

Equal Opportunity Employer

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.

Agile Working Culture

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.