Principle Scientist - Cheminformatics
- Hiring Organisation
- GSK
- Location
- Stevenage, Hertfordshire, UK
- Employment Type
- Full-time
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–analyse cycles. … 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 ...