Senior Cheminformatics Scientist - AI-Driven Drug Design

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

Job summary

GSK is seeking a Principal Scientist in Cheminformatics to accelerate drug discovery through machine learning and advanced computational chemistry. You will work with large proprietary datasets, develop in silico models, and embed capabilities into the BRADSHAW automated design platform.

You will collaborate with DMPK, Toxicology, and Safety Pharmology teams, contributing to the development of production-grade code and scalable workflows across global teams.

Qualifications

• 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.
• Broad knowledge of computational sciences including machine learning, computational chemistry and cheminformatics methods in drug design.
• Experience with programming and scripting languages such as Python, Java, C/C++, R and general software development practices.
• Experience with chemical toolkits like ChemAxon and RDKit; familiarity with pipelines and data science workflows.

Responsibilities

• Build, validate and deploy ML models for cheminformatics and computational chemistry.
• Prototype workflows that combine LLM reasoning with cheminformatics tools and experimental data.
• Integrate predictive models into drug discovery decision-making with cross-disciplinary teams.
• Develop and validate production-quality code implementing advanced computational methods.
• Prepare and present validation results and capability developments to varied audiences.
• Collaborate in a multidisciplinary matrix team across organizations and geographies.

Skills

Cheminformatics

Computational chemistry

Machine learning

Python programming

Education

PhD in Cheminformatics or Computational Chemistry

MSc in related field

Tools

ChemAxon

RDKit

Pipeline Pilot

KNIME

GitHub

Job description

GSK is seeking a Principal Scientist in Cheminformatics to accelerate drug discovery through machine learning and advanced computational chemistry. You will work with large proprietary datasets, develop in silico models, and embed capabilities into the BRADSHAW automated design platform.

You will collaborate with DMPK, Toxicology, and Safety Pharmology teams, contributing to the development of production-grade code and scalable workflows across global teams.