Principal Cheminformatics Scientist — AI-Driven Drug Design

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

Job summary

GSK is seeking a Principal Scientist in Cheminformatics to develop predictive in silico models and ML-enabled workflows accelerating drug discovery. You will work with large proprietary datasets and help expand the BRADSHAW automated design platform.

You will partner with DMPK, Toxicology and Safety Pharmacology across geographic teams, delivering production‑quality code and presenting validation results to diverse audiences.

Qualifications

• PhD or MSc in Cheminformatics, Computational Chemistry, Informatics, Life Sciences or equivalent.
• Ability to programmatically collect, mine and analyze complex data to build predictive models.
• Broad knowledge of computational sciences including ML, cheminformatics, computational chemistry for drug design.
• Knowledge of related disciplines to integrate into project plans.
• Experience with programming languages (Python, Java, C/C++, R) and software development practices.
• Experience with chemical toolkits (ChemAxon, RDKit) and pipelines (Pipeline Pilot, KNIME).
• Strong critical thinking, problem‑solving, and fast learning abilities.
• Excellent written and oral communication for collaboration across disciplines.

Responsibilities

• Build, validate and deploy ML models across cheminformatics and computational chemistry.
• Prototype agented workflows combining LLM reasoning with cheminformatics tools and data.
• Embed predictive models into drug discovery decisions with cross‑functional teams.
• Develop and validate production‑quality code for cheminformatics methods.
• Present validation results and capability developments to internal and external groups.
• Collaborate in a matrix team spanning organizations and geographies.

Skills

PhD/MSc Cheminformatics

Machine learning

Python

C/C++

Communication

Education

PhD/MSc Cheminformatics/Computational Chemistry/Informatic Life Sciences

Tools

ChemAxon

RDKit

Pipeline Pilot

KNIME

Job description

GSK is seeking a Principal Scientist in Cheminformatics to develop predictive in silico models and ML-enabled workflows accelerating drug discovery. You will work with large proprietary datasets and help expand the BRADSHAW automated design platform.

You will partner with DMPK, Toxicology and Safety Pharmacology across geographic teams, delivering production‑quality code and presenting validation results to diverse audiences.