Principal Scientist, AI-Driven 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

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.